Datasets:
Entalpic
/
LeMat-Ads-HS-TMS

Dataset card Data Studio Files
xet
Community
1
publication
stringclasses
1 value
equation
stringclasses
1 value
reaction_energy
float64
-3.04
1.34
miller_index
listlengths
3
3
sites
stringclasses
1 value
other_structure
listlengths
1
1
other_structure_energy
listlengths
1
1
reactant_slab
listlengths
1
1
reactant_slab_energy
listlengths
1
1
product_slab
listlengths
0
0
product_slab_energy
listlengths
0
0
reactant_molecule
listlengths
2
2
reactant_molecule_energy
listlengths
2
2
product_molecule
listlengths
0
0
product_molecule_energy
listlengths
0
0
reactant_adslab
listlengths
0
0
reactant_adslab_energy
listlengths
0
0
product_adslab
listlengths
1
1
product_adslab_energy
listlengths
1
1
reactant_other
listlengths
0
0
reactant_other_energy
listlengths
0
0
product_other
listlengths
0
0
product_other_energy
listlengths
0
0
__index_level_0__
int64
1.22k
86.5k
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.104121
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0408844555729324, 2.0408844555729324 ], [ 2.0408844555729324, 0, 2.0408844555729324 ], [ 2.0408844555729324, 2.0408844555729324, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Cu", "chemical_formula_reduced": "Au3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY4MQ==", "lattice_vectors": [ [ 4.081768711145879, 0, 0 ], [ 0, 4.081768711145879, 0 ], [ 0, 0, 4.081768711145879 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Cu" ], "system_name": "bulk" } ]
[ -10273.952838686548 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.443123197874644, 2.4995627231136925, 9.999999292331042 ], [ 1.443123197874644, 2.4995627231136925, 9.999999292331042 ], [ 2.886246395749288, 0, 9.999999292331042 ], [ 2.886246395749288, 1.6663751820757926, 12.356609625561033 ], [ 1.443123197874644, 4.165937805189492, 12.356609625561033 ], [ -1.443123197874644, 4.165937805189492, 12.356609625561033 ], [ 0, 1.6663751820757926, 12.356609625561033 ], [ -0.0000029999997876993128, 3.3124334655893497, 14.791767553232452 ], [ 1.4255441991186553, 0.8433410403193682, 14.79176095323292 ], [ 4.346964292378809, 0.8433468403189578, 14.791766253232545 ], [ 2.886240795749684, 3.332766164150468, 14.607598766265506 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au9Cu3", "chemical_formula_reduced": "Au3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDE5Mw==", "lattice_vectors": [ [ 5.772492591498589, 0, 0 ], [ -2.8862467957492592, 4.999125646227371, 0 ], [ 0, 0, 24.713219251122066 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Cu", "Au", "Au", "Au", "Cu", "Au", "Au", "Au", "Cu" ], "system_name": "star" } ]
[ -30819.243865342145 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.772492927718146, 3.3327504324846227, 9.999999297378952 ], [ 4.3293695298435155, 0.833187609370937, 9.999999297378952 ], [ 2.886246631968851, 3.3327504324846227, 9.999999297378952 ], [ 1.4431232340942213, 0.833187609370937, 9.999999297378952 ], [ 2.886246459529703, 1.6663752137427486, 12.356609625561033 ], [ 5.772492755278997, 1.6663752137427486, 12.356609625561033 ], [ 4.329369857404333, 4.165938036856434, 12.356609625561033 ], [ 7.215616153153627, 4.165938036856434, 12.356609625561033 ], [ 0.18960483809487522, 0.10949568905729742, 14.877065186953796 ], [ 3.0983675639028947, 0.08189195698701601, 14.699095113280135 ], [ 1.6201065832304529, 2.6423614924351204, 14.6990989191159 ], [ 4.49722577277357, 2.59649417469044, 14.582471578142645 ], [ 0.48935751436088026, 0.2825324496960522, 17.262668767402662 ], [ 2.24608800371636, 4.629445203831991, 17.621675429847542 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu9Cu3S", "chemical_formula_reduced": "Au9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjcxNQ==", "lattice_vectors": [ [ 5.772492591498589, 0, 0 ], [ 2.8862467957492592, 4.999125646227371, 0 ], [ 0, 0, 24.713219251122066 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Cu", "Au", "Au", "Au", "Cu", "Au", "Au", "Au", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -31168.077025102193 ]
[]
[]
[]
[]
34,055
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.672011
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9471082622091829, 1.9471082622091829, 0 ], [ 1.9471082622091829, 0, 2.160834147084464 ], [ 0, 1.9471082622091829, 2.160834147084464 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Rh2", "chemical_formula_reduced": "AgRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODMyOA==", "lattice_vectors": [ [ 3.894216724418351, 0, 0 ], [ 0, 3.894216724418351, 0 ], [ 0, 0, 4.3216686941689 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -12758.497410455328 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.75362800513428, 0, 9.999999292331042 ], [ 1.37681400256714, 2.562165518683487, 9.999999292331042 ], [ -1.37681400256714, 2.562165518683487, 9.999999292331042 ], [ 2.75362800513428, 1.479698995286288, 12.322273627990885 ], [ 0, 1.479698995286288, 12.322273627990885 ], [ -1.37681400256714, 4.0418644139697815, 12.322273627990885 ], [ 1.37681400256714, 4.0418644139697815, 12.322273627990885 ], [ -0.00017769998742472263, 2.7350657064478763, 14.530381471729935 ], [ 2.7534492051469335, 2.7350147064514854, 14.530395771728925 ], [ 4.130032207730421, 0.2257496840243945, 14.816679051469542 ], [ 1.3766176025810386, 0.22574888402445112, 14.816674651469855 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Rh6", "chemical_formula_reduced": "AgRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjAzNg==", "lattice_vectors": [ [ 5.507255610268588, 0, 0 ], [ -2.753627805134294, 5.1243306373670015, 0 ], [ 0, 0, 24.64454725598177 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ag", "Ag", "Rh", "Rh", "Ag", "Ag", "Rh", "Rh", "Ag", "Ag" ], "system_name": "star" } ]
[ -38271.1050256612 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.6068579443228947, 1.4008302640120593, 9.999999259492903 ], [ 1.3034285365625542, 3.8264310923598064, 9.999999259492903 ], [ -0.30180284984019556, 1.4008302640120593, 9.999999259492903 ], [ -1.605232257600536, 3.8264310923598064, 9.999999259492903 ], [ 4.212089763415877, 0.7004151320060297, 12.322273627990885 ], [ 1.3034289692527865, 0.7004151320060297, 12.322273627990885 ], [ -4.38507553823797e-7, 3.1260159603537763, 12.322273627990885 ], [ 2.908660355655537, 3.1260159603537763, 12.322273627990885 ], [ 2.9083751650179517, -0.002985138427431005, 14.74908876120955 ], [ 0.05751448096475943, 0.03052015638109712, 14.514644074158767 ], [ -1.3147438235472724, 2.4298384597213065, 14.676837208370014 ], [ 1.5990824778547894, 2.4260861425614824, 14.750552647316553 ], [ 4.437517308597259, 2.3618764184769274, 16.92060748058869 ], [ 5.582320195169835, 3.000215428547832, 17.27275329310668 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Rh6S", "chemical_formula_reduced": "Ag6HRh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Rh", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjczNg==", "lattice_vectors": [ [ 5.81732158832618, 0, 0 ], [ -2.6068588155206807, 4.851201656695493, 0 ], [ 0, 0, 24.64454725598177 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ag", "Ag", "Ag", "Rh", "Rh", "Ag", "Ag", "Rh", "Rh", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -38620.71431762768 ]
[]
[]
[]
[]
34,059
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.543014
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9256803637255686, 1.9256803637255686, 0 ], [ 1.9256803637255686, 0, 1.9494699620420526 ], [ 0, 1.9256803637255686, 1.9494699620420526 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Os2", "chemical_formula_reduced": "IrOs", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODAyNA==", "lattice_vectors": [ [ 3.8513607274511372, 0, 0 ], [ 0, 3.8513607274511372, 0 ], [ 0, 0, 3.8989397240841193 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -10427.048687664024 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.723336607277908, 0, 9.999999292331042 ], [ 1.361668303638954, 2.377917231722167, 9.999999292331042 ], [ -1.361668303638954, 2.377917231722167, 9.999999292331042 ], [ 2.723336607277908, 1.5594660896414179, 12.232627334334875 ], [ 0, 1.5594660896414179, 12.232627334334875 ], [ -1.361668303638954, 3.937383321363585, 12.232627334334875 ], [ 1.361668303638954, 3.937383321363585, 12.232627334334875 ], [ 8.999999363097938e-7, 3.0920612811844057, 14.392155181511782 ], [ 2.723338307277788, 3.0920678811839393, 14.392161481511335 ], [ 4.085004010916926, 0.7921355439430225, 14.378198182499474 ], [ 1.3616696036388622, 0.7921356439430155, 14.378199582499375 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Os6", "chemical_formula_reduced": "IrOs", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQ5MA==", "lattice_vectors": [ [ 5.446673614555788, 0, 0 ], [ -2.723336807277894, 4.75583466344432, 0 ], [ 0, 0, 24.465254268669778 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Ir", "Ir", "Os", "Os", "Ir", "Ir", "Os", "Os", "Ir", "Ir" ], "system_name": "star" } ]
[ -31272.94754827653 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ -1.3868937436314903, 3.913169678075257, 9.99999912580499 ], [ -0.033599339399940975, 1.5498758453182377, 9.99999912580499 ], [ 1.3532945624538755, 3.913169678075257, 9.99999912580499 ], [ 2.7065889666854246, 1.5498758453182377, 9.99999912580499 ], [ 4.093482793521561, 0.774937920295825, 12.232627134334889 ], [ 1.3532944874361954, 0.774937920295825, 12.232627134334889 ], [ 8.320464628397417e-8, 3.1382317530528443, 12.232627134334889 ], [ 2.7401883892900125, 3.1382317530528443, 12.232627134334889 ], [ 0.025253959555031548, -0.0035073596506070273, 14.374031231224894 ], [ 2.72228907118626, -0.010196781008917409, 14.428057827761144 ], [ -1.3435493288137978, 2.3869717634725776, 14.373972906058716 ], [ 1.3228220976283445, 2.3266447889566306, 14.370589777302683 ], [ 3.2825235445904046, 0.3108135891447895, 16.699147858248853 ], [ 2.2385635992885193, -0.28813295897347946, 17.32752379768792 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Os6S", "chemical_formula_reduced": "HIr6Os6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Os", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODk4NQ==", "lattice_vectors": [ [ 5.480376612170732, 0, 0 ], [ -2.7065888084630982, 4.726587665514039, 0 ], [ 0, 0, 24.465254268669778 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Os", "Os", "Ir", "Os", "Os", "Ir", "Os", "Ir", "Os", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -31622.427843453283 ]
[]
[]
[]
[]
34,074
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.636261
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0408844555729324, 2.0408844555729324 ], [ 2.0408844555729324, 0, 2.0408844555729324 ], [ 2.0408844555729324, 2.0408844555729324, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Cu", "chemical_formula_reduced": "Au3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY4MQ==", "lattice_vectors": [ [ 4.081768711145879, 0, 0 ], [ 0, 4.081768711145879, 0 ], [ 0, 0, 4.081768711145879 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Cu" ], "system_name": "bulk" } ]
[ -10273.952838686548 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.443123197874644, 2.4995627231136925, 9.999999292331042 ], [ 1.443123197874644, 2.4995627231136925, 9.999999292331042 ], [ 2.886246395749288, 0, 9.999999292331042 ], [ 2.886246395749288, 1.6663751820757926, 12.356609625561033 ], [ 1.443123197874644, 4.165937805189492, 12.356609625561033 ], [ -1.443123197874644, 4.165937805189492, 12.356609625561033 ], [ 0, 1.6663751820757926, 12.356609625561033 ], [ -0.0000029999997876993128, 3.3124334655893497, 14.791767553232452 ], [ 1.4255441991186553, 0.8433410403193682, 14.79176095323292 ], [ 4.346964292378809, 0.8433468403189578, 14.791766253232545 ], [ 2.886240795749684, 3.332766164150468, 14.607598766265506 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au9Cu3", "chemical_formula_reduced": "Au3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDE5Mw==", "lattice_vectors": [ [ 5.772492591498589, 0, 0 ], [ -2.8862467957492592, 4.999125646227371, 0 ], [ 0, 0, 24.713219251122066 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Cu", "Au", "Au", "Au", "Cu", "Au", "Au", "Au", "Cu" ], "system_name": "star" } ]
[ -30819.243865342145 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.772492927718146, 3.3327504324846227, 9.999999297378952 ], [ 4.3293695298435155, 0.833187609370937, 9.999999297378952 ], [ 2.886246631968851, 3.3327504324846227, 9.999999297378952 ], [ 1.4431232340942213, 0.833187609370937, 9.999999297378952 ], [ 2.886246459529703, 1.6663752137427486, 12.356609625561033 ], [ 5.772492755278997, 1.6663752137427486, 12.356609625561033 ], [ 4.329369857404333, 4.165938036856434, 12.356609625561033 ], [ 7.215616153153627, 4.165938036856434, 12.356609625561033 ], [ -0.020224982438426672, -0.01164009913106826, 14.758023710444776 ], [ 2.906492230008376, -0.011630360834309407, 14.758018174683665 ], [ 1.4431284771194202, 2.5229343004109968, 14.758018273536543 ], [ 4.329377134376974, 2.499663795453488, 14.536875120220282 ], [ 4.329365208371758, 2.499308647569329, 16.81658394011837 ], [ 4.32936797920614, 2.4996879512286108, 18.16996644614329 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu9Cu3S", "chemical_formula_reduced": "Au9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjcxMw==", "lattice_vectors": [ [ 5.772492591498589, 0, 0 ], [ 2.8862467957492592, 4.999125646227371, 0 ], [ 0, 0, 24.713219251122066 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Cu", "Au", "Au", "Au", "Cu", "Au", "Au", "Au", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -31167.544884857656 ]
[]
[]
[]
[]
34,077
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.414747
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9710971605115628, 1.9710971605115628 ], [ 1.9710971605115628, 0, 1.9710971605115628 ], [ 1.9710971605115628, 1.9710971605115628, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPd3", "chemical_formula_reduced": "IrPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU4Ng==", "lattice_vectors": [ [ 3.942194721023097, 0, 0 ], [ 0, 3.942194721023097, 0 ], [ 0, 0, 3.942194721023097 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ir" ], "system_name": "bulk" } ]
[ -10649.682257479888 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3937762013667778, 2.4140911291622524, 9.999999292331042 ], [ 1.3937762013667778, 2.4140911291622524, 9.999999292331042 ], [ 2.7875523027335625, 0, 9.999999292331042 ], [ 2.7875523027335625, 1.6093940861081684, 12.27602623126367 ], [ 1.3937762013667778, 4.02348521527042, 12.27602623126367 ], [ -1.3937762013667778, 4.02348521527042, 12.27602623126367 ], [ 0, 1.6093940861081684, 12.27602623126367 ], [ -8.999999363097938e-7, 3.205603773149356, 14.587038167720516 ], [ 1.3823578021748224, 0.8112884425876312, 14.587039767720404 ], [ 4.192746303292338, 0.8112888425876029, 14.587039867720396 ], [ 2.78755050273369, 3.218787972216351, 14.434185678537414 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pd9", "chemical_formula_reduced": "IrPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDAxMw==", "lattice_vectors": [ [ 5.575104605467125, 0, 0 ], [ -2.7875528027335275, 4.828182658324477, 0 ], [ 0, 0, 24.55205226252735 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir" ], "system_name": "star" } ]
[ -31944.039252490802 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.575104941587988, 3.2187884404923786, 9.999999204457378 ], [ 1.3937762374876612, 0.8046971113301403, 9.999999204457378 ], [ 4.181328540221224, 0.8046971113301403, 9.999999204457378 ], [ 2.7875526388544247, 3.2187884404923786, 9.999999204457378 ], [ 2.787552466612665, 1.6093942178320981, 12.276026131263675 ], [ 5.575104769346227, 1.6093942178320981, 12.276026131263675 ], [ 4.1813288679794285, 4.023485546994336, 12.276026131263675 ], [ 6.968881170712991, 4.023485546994336, 12.276026131263675 ], [ 5.618311586553668, 4.803245428038834, 14.592388298921255 ], [ -0.043189844563589555, -0.02493074120814971, 14.592301237343934 ], [ 1.393777485314533, 2.463966731229142, 14.592366054761909 ], [ 4.181336696012186, 2.414085607765788, 14.405779320857567 ], [ 1.393810493718306, 0.8047009400789883, 16.31359455320102 ], [ 1.3937720031962737, 0.8047025237229004, 17.678477658660398 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pd9S", "chemical_formula_reduced": "HIr3Pd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzUzMw==", "lattice_vectors": [ [ 5.575104605467125, 0, 0 ], [ 2.7875528027335275, 4.828182658324477, 0 ], [ 0, 0, 24.55205226252735 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Ir", "Pd", "Pd", "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -32293.391280278967 ]
[]
[]
[]
[]
34,109
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.810951
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8336133702408646, 1.8336133702408646 ], [ 1.8336133702408646, 0, 1.8336133702408646 ], [ 1.8336133702408646, 1.8336133702408646, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Pd", "chemical_formula_reduced": "Ni3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzcyNg==", "lattice_vectors": [ [ 3.667226740481729, 0, 0 ], [ 0, 3.667226740481729, 0 ], [ 0, 0, 3.667226740481729 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Pd" ], "system_name": "bulk" } ]
[ -16778.171688976898 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2965604082464381, 2.2457085410781663, 9.999999292331042 ], [ 1.2965604082464381, 2.2457085410781663, 9.999999292331042 ], [ 2.5931208164928763, 0, 9.999999292331042 ], [ 2.5931208164928763, 1.4971389940521134, 12.117273642498098 ], [ 1.2965604082464381, 3.7428475351302795, 12.117273642498098 ], [ -1.2965604082464381, 3.7428475351302795, 12.117273642498098 ], [ 0, 1.4971389940521134, 12.117273642498098 ], [ 0.00000489999965324221, 3.0433903846286947, 14.183868196251607 ], [ 1.3391214052345284, 0.7240315487625312, 14.183902896249151 ], [ 3.847067327754968, 0.7239962487650293, 14.18379719625663 ], [ 2.5932123164864014, 2.9942230881081118, 14.302223787875947 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni9Pd3", "chemical_formula_reduced": "Ni3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI3Nw==", "lattice_vectors": [ [ 5.186241632985753, 0, 0 ], [ -2.5931208164928763, 4.491416682156362, 0 ], [ 0, 0, 24.234547284996196 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Pd", "Ni", "Ni", "Ni", "Pd", "Ni", "Ni", "Ni", "Pd" ], "system_name": "star" } ]
[ -50328.57369174407 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.186241635578874, 2.99427778960138, 9.999999323420843 ], [ 1.2965604108395588, 0.7485694485231992, 9.999999323420843 ], [ 2.593120819085997, 2.99427778960138, 9.999999323420843 ], [ 3.8896812273324355, 0.7485694485231992, 9.999999323420843 ], [ 2.5931208138997555, 1.4971388925549818, 12.117273642498098 ], [ 5.186241630392631, 1.4971388925549818, 12.117273642498098 ], [ 6.48280203863907, 3.7428472336331624, 12.117273642498098 ], [ 3.8896812221461934, 3.7428472336331624, 12.117273642498098 ], [ 0.13500420210765302, 0.07629382675045034, 14.167945512406646 ], [ 6.547830906631113, 2.2657754114213033, 14.240763056633874 ], [ 3.936766972496668, 2.270924735310479, 14.314027873665793 ], [ 5.2237343066147055, 4.540080409383856, 14.232633844327141 ], [ -0.8395454322700346, -0.48707870218072086, 16.043622309466798 ], [ 2.7560999275158355, 4.576601618559641, 16.790451300895263 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HNi9Pd3S", "chemical_formula_reduced": "HNi9Pd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjUwNw==", "lattice_vectors": [ [ 5.186241632985753, 0, 0 ], [ 2.5931208164928763, 4.491416682156362, 0 ], [ 0, 0, 24.234547284996196 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Pd", "Ni", "Ni", "Ni", "Ni", "Pd", "Ni", "Ni", "Ni", "Pd", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -50678.32192408417 ]
[]
[]
[]
[]
34,124
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.101801
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9710971605115628, 1.9710971605115628 ], [ 1.9710971605115628, 0, 1.9710971605115628 ], [ 1.9710971605115628, 1.9710971605115628, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPd3", "chemical_formula_reduced": "IrPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU4Ng==", "lattice_vectors": [ [ 3.942194721023097, 0, 0 ], [ 0, 3.942194721023097, 0 ], [ 0, 0, 3.942194721023097 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ir" ], "system_name": "bulk" } ]
[ -10649.682257479888 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3937762013667778, 2.4140911291622524, 9.999999292331042 ], [ 1.3937762013667778, 2.4140911291622524, 9.999999292331042 ], [ 2.7875523027335625, 0, 9.999999292331042 ], [ 2.7875523027335625, 1.6093940861081684, 12.27602623126367 ], [ 1.3937762013667778, 4.02348521527042, 12.27602623126367 ], [ -1.3937762013667778, 4.02348521527042, 12.27602623126367 ], [ 0, 1.6093940861081684, 12.27602623126367 ], [ -8.999999363097938e-7, 3.205603773149356, 14.587038167720516 ], [ 1.3823578021748224, 0.8112884425876312, 14.587039767720404 ], [ 4.192746303292338, 0.8112888425876029, 14.587039867720396 ], [ 2.78755050273369, 3.218787972216351, 14.434185678537414 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pd9", "chemical_formula_reduced": "IrPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDAxMw==", "lattice_vectors": [ [ 5.575104605467125, 0, 0 ], [ -2.7875528027335275, 4.828182658324477, 0 ], [ 0, 0, 24.55205226252735 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir" ], "system_name": "star" } ]
[ -31944.039252490802 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.575104941587988, 3.2187884404923786, 9.999999204457378 ], [ 1.3937762374876612, 0.8046971113301403, 9.999999204457378 ], [ 4.181328540221224, 0.8046971113301403, 9.999999204457378 ], [ 2.7875526388544247, 3.2187884404923786, 9.999999204457378 ], [ 2.787552466612665, 1.6093942178320981, 12.276026131263675 ], [ 5.575104769346227, 1.6093942178320981, 12.276026131263675 ], [ 4.1813288679794285, 4.023485546994336, 12.276026131263675 ], [ 6.968881170712991, 4.023485546994336, 12.276026131263675 ], [ 5.561447956510537, 4.836071986039101, 14.625972486513968 ], [ 0.013657225853942452, 0.007884127761901713, 14.62597219188934 ], [ 1.3937799259868593, 2.3983170046128337, 14.625975629176654 ], [ 4.181346984868293, 2.4140910008458176, 14.396003282895881 ], [ 6.968891222627225, 4.023491630504486, 16.398680058597595 ], [ 6.968871163399893, 4.023482341081051, 17.76394590599969 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pd9S", "chemical_formula_reduced": "HIr3Pd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzUyOQ==", "lattice_vectors": [ [ 5.575104605467125, 0, 0 ], [ 2.7875528027335275, 4.828182658324477, 0 ], [ 0, 0, 24.55205226252735 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Ir", "Pd", "Pd", "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -32293.078334670372 ]
[]
[]
[]
[]
34,131
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.341456
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9710971605115628, 1.9710971605115628 ], [ 1.9710971605115628, 0, 1.9710971605115628 ], [ 1.9710971605115628, 1.9710971605115628, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPd3", "chemical_formula_reduced": "IrPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU4Ng==", "lattice_vectors": [ [ 3.942194721023097, 0, 0 ], [ 0, 3.942194721023097, 0 ], [ 0, 0, 3.942194721023097 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ir" ], "system_name": "bulk" } ]
[ -10649.682257479888 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3937762013667778, 2.4140911291622524, 9.999999292331042 ], [ 1.3937762013667778, 2.4140911291622524, 9.999999292331042 ], [ 2.7875523027335625, 0, 9.999999292331042 ], [ 2.7875523027335625, 1.6093940861081684, 12.27602623126367 ], [ 1.3937762013667778, 4.02348521527042, 12.27602623126367 ], [ -1.3937762013667778, 4.02348521527042, 12.27602623126367 ], [ 0, 1.6093940861081684, 12.27602623126367 ], [ -8.999999363097938e-7, 3.205603773149356, 14.587038167720516 ], [ 1.3823578021748224, 0.8112884425876312, 14.587039767720404 ], [ 4.192746303292338, 0.8112888425876029, 14.587039867720396 ], [ 2.78755050273369, 3.218787972216351, 14.434185678537414 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pd9", "chemical_formula_reduced": "IrPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDAxMw==", "lattice_vectors": [ [ 5.575104605467125, 0, 0 ], [ -2.7875528027335275, 4.828182658324477, 0 ], [ 0, 0, 24.55205226252735 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir" ], "system_name": "star" } ]
[ -31944.039252490802 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.575104941587988, 3.2187884404923786, 9.999999204457378 ], [ 1.3937762374876612, 0.8046971113301403, 9.999999204457378 ], [ 4.181328540221224, 0.8046971113301403, 9.999999204457378 ], [ 2.7875526388544247, 3.2187884404923786, 9.999999204457378 ], [ 2.787552466612665, 1.6093942178320981, 12.276026131263675 ], [ 5.575104769346227, 1.6093942178320981, 12.276026131263675 ], [ 4.1813288679794285, 4.023485546994336, 12.276026131263675 ], [ 6.968881170712991, 4.023485546994336, 12.276026131263675 ], [ 5.516040705800565, 4.862284450413009, 14.616387365310676 ], [ -0.07777937649451758, 0.03248796720680425, 14.601116185219801 ], [ 1.3267525381189726, 2.4652063622984834, 14.601117093645735 ], [ 4.112247653965484, 2.4539745030422315, 14.419440721089797 ], [ 6.324518892393685, 4.395500419858829, 16.749120903976664 ], [ 2.4557483050191022, 0.1915455357559201, 17.292347066238637 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pd9S", "chemical_formula_reduced": "HIr3Pd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzU0Mw==", "lattice_vectors": [ [ 5.575104605467125, 0, 0 ], [ 2.7875528027335275, 4.828182658324477, 0 ], [ 0, 0, 24.55205226252735 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Ir", "Pd", "Pd", "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -32293.31798981795 ]
[]
[]
[]
[]
34,153
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.027819
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9710971605115628, 1.9710971605115628 ], [ 1.9710971605115628, 0, 1.9710971605115628 ], [ 1.9710971605115628, 1.9710971605115628, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPd3", "chemical_formula_reduced": "IrPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU4Ng==", "lattice_vectors": [ [ 3.942194721023097, 0, 0 ], [ 0, 3.942194721023097, 0 ], [ 0, 0, 3.942194721023097 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ir" ], "system_name": "bulk" } ]
[ -10649.682257479888 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3937762013667778, 2.4140911291622524, 9.999999292331042 ], [ 1.3937762013667778, 2.4140911291622524, 9.999999292331042 ], [ 2.7875523027335625, 0, 9.999999292331042 ], [ 2.7875523027335625, 1.6093940861081684, 12.27602623126367 ], [ 1.3937762013667778, 4.02348521527042, 12.27602623126367 ], [ -1.3937762013667778, 4.02348521527042, 12.27602623126367 ], [ 0, 1.6093940861081684, 12.27602623126367 ], [ -8.999999363097938e-7, 3.205603773149356, 14.587038167720516 ], [ 1.3823578021748224, 0.8112884425876312, 14.587039767720404 ], [ 4.192746303292338, 0.8112888425876029, 14.587039867720396 ], [ 2.78755050273369, 3.218787972216351, 14.434185678537414 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pd9", "chemical_formula_reduced": "IrPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDAxMw==", "lattice_vectors": [ [ 5.575104605467125, 0, 0 ], [ -2.7875528027335275, 4.828182658324477, 0 ], [ 0, 0, 24.55205226252735 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir" ], "system_name": "star" } ]
[ -31944.039252490802 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.575104941587988, 3.2187884404923786, 9.999999204457378 ], [ 1.3937762374876612, 0.8046971113301403, 9.999999204457378 ], [ 4.181328540221224, 0.8046971113301403, 9.999999204457378 ], [ 2.7875526388544247, 3.2187884404923786, 9.999999204457378 ], [ 2.787552466612665, 1.6093942178320981, 12.276026131263675 ], [ 5.575104769346227, 1.6093942178320981, 12.276026131263675 ], [ 4.1813288679794285, 4.023485546994336, 12.276026131263675 ], [ 6.968881170712991, 4.023485546994336, 12.276026131263675 ], [ 5.555491208856904, 4.789359289850716, 14.614258874243882 ], [ -0.03244541591181647, -0.018731398128505005, 14.565139326477953 ], [ 1.3503437721935283, 2.4165196346611464, 14.614254012937533 ], [ 4.180861120049364, 2.4138238381866017, 14.46490832294604 ], [ 3.2111674492111595, 1.853968842488234, 16.420377492847663 ], [ 4.079990869041498, 2.3555626215541356, 17.361105186808054 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pd9S", "chemical_formula_reduced": "HIr3Pd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzUzMQ==", "lattice_vectors": [ [ 5.575104605467125, 0, 0 ], [ 2.7875528027335275, 4.828182658324477, 0 ], [ 0, 0, 24.55205226252735 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Ir", "Pd", "Pd", "Pd", "Pd", "Pd", "Ir", "Pd", "Pd", "Pd", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -32294.0043526214 ]
[]
[]
[]
[]
34,176
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.008865
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8089897719834003, 1.8089897719834003 ], [ 1.8089897719834003, 0, 1.8089897719834003 ], [ 1.8089897719834003, 1.8089897719834003, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Pt", "chemical_formula_reduced": "Co3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5NQ==", "lattice_vectors": [ [ 3.6179797439667865, 0, 0 ], [ 0, 3.6179797439667865, 0 ], [ 0, 0, 3.6179797439667865 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Pt" ], "system_name": "bulk" } ]
[ -15115.914781646585 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2791489094785962, 2.215550943212326, 9.999999292331042 ], [ 1.2791489094785962, 2.215550943212326, 9.999999292331042 ], [ 2.558297918957185, 0, 9.999999292331042 ], [ 2.558297918957185, 1.4770339954748817, 12.088840744510206 ], [ 1.2791489094785962, 3.692584938687208, 12.088840744510206 ], [ -1.2791489094785962, 3.692584938687208, 12.088840744510206 ], [ 0, 1.4770339954748817, 12.088840744510206 ], [ -0.000044699996836719763, 2.9971807878988046, 14.173123697011961 ], [ 1.3165116068345537, 0.7169824492613741, 14.17304879701726 ], [ 3.800066031081104, 0.7170248492583736, 14.173033197018366 ], [ 2.5583479189536464, 2.953956790957633, 14.260493590829064 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Pt3", "chemical_formula_reduced": "Co3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMQ==", "lattice_vectors": [ [ 5.116595637914385, 0, 0 ], [ -2.5582978189571923, 4.431101686424666, 0 ], [ 0, 0, 24.177681289020423 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Pt" ], "system_name": "star" } ]
[ -45345.32265218609 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.279148912036894, 0.7385169492144783, 9.999999183010162 ], [ 2.55829782151549, 2.9540677924268115, 9.999999183010162 ], [ 5.116595640472682, 2.9540677924268115, 9.999999183010162 ], [ 3.837446730994086, 0.7385169492144783, 9.999999183010162 ], [ 2.5582978163988943, 1.477033893997855, 12.088840644510212 ], [ 5.116595635356087, 1.477033893997855, 12.088840644510212 ], [ 6.395744544834683, 3.692584737210188, 12.088840644510212 ], [ 3.8374467258774905, 3.692584737210188, 12.088840644510212 ], [ 0.04118659685461419, 0.023542926250058074, 14.119195617997045 ], [ 2.574546433110052, 0.021070757014879826, 14.250450229472495 ], [ 1.3057541527770495, 2.219067844069662, 14.250493942720265 ], [ 3.8726983352968, 2.235777488649254, 14.196778291489725 ], [ 1.720481533942632, 0.9933049948689819, 16.14108651717358 ], [ 2.8059810007692874, 1.6190807193305894, 16.67713682802698 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Pt3S", "chemical_formula_reduced": "Co9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjY0NQ==", "lattice_vectors": [ [ 5.116595637914385, 0, 0 ], [ 2.5582978189571923, 4.431101686424666, 0 ], [ 0, 0, 24.177681289020423 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Co", "Co", "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Co", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -45695.26879849938 ]
[]
[]
[]
[]
34,216
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.179609
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8887360663400024, 1.8887360663400024 ], [ 1.8887360663400024, 0, 1.8887360663400024 ], [ 1.8887360663400024, 1.8887360663400024, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoOs3", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5Ng==", "lattice_vectors": [ [ 3.7774717326800324, 0, 0 ], [ 0, 3.7774717326800324, 0 ], [ 0, 0, 3.7774717326800324 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co" ], "system_name": "bulk" } ]
[ -12231.685116778977 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 2.671076110976222, 0, 9.999999292331042 ], [ 2.671076110976222, 1.5421464908670721, 12.180923837993772 ], [ 1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ -1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ 0, 1.5421464908670721, 12.180923837993772 ], [ 1.9999998584662083e-7, 3.109529379948243, 14.29577668833219 ], [ 1.3573933039414827, 0.7584551463264799, 14.295776188332225 ], [ 3.984758618010982, 0.7584553463264657, 14.295776288332217 ], [ 2.6710766109761863, 3.0842929817341442, 14.211967994263071 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os9", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMw==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ -2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co" ], "system_name": "star" } ]
[ -36687.38282486866 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3355380748258523, 0.7710732803090137, 9.999999130388986 ], [ 2.6710759803139736, 3.084293116609615, 9.999999130388986 ], [ 4.0066143858020595, 0.7710732803090137, 9.999999130388986 ], [ 5.342152291290182, 3.084293116609615, 9.999999130388986 ], [ 2.6710761416384763, 1.5421465559915877, 12.180923637993786 ], [ 5.342152452614684, 1.5421465559915877, 12.180923637993786 ], [ 4.006614047126598, 3.855366392292189, 12.180923637993786 ], [ 6.677690358102805, 3.855366392292189, 12.180923637993786 ], [ 0.04452995804386588, 0.011160476083207695, 14.361703290054683 ], [ 2.6615631973096385, 0.005504454646546804, 14.261479283769297 ], [ 1.3481469610368235, 2.269101885513572, 14.361709624134974 ], [ 4.036383008553711, 2.296039992088166, 14.20268878668594 ], [ 2.1169187216225334, 3.404228510038139, 16.366744152401107 ], [ 8.594599680244558, 2.7487109561622844, 16.756774939828635 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Os9S", "chemical_formula_reduced": "Co3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjYwNQ==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ 2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Os", "Os", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -37037.49971445229 ]
[]
[]
[]
[]
34,218
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.772451
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8887360663400024, 1.8887360663400024 ], [ 1.8887360663400024, 0, 1.8887360663400024 ], [ 1.8887360663400024, 1.8887360663400024, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoOs3", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5Ng==", "lattice_vectors": [ [ 3.7774717326800324, 0, 0 ], [ 0, 3.7774717326800324, 0 ], [ 0, 0, 3.7774717326800324 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co" ], "system_name": "bulk" } ]
[ -12231.685116778977 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 2.671076110976222, 0, 9.999999292331042 ], [ 2.671076110976222, 1.5421464908670721, 12.180923837993772 ], [ 1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ -1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ 0, 1.5421464908670721, 12.180923837993772 ], [ 1.9999998584662083e-7, 3.109529379948243, 14.29577668833219 ], [ 1.3573933039414827, 0.7584551463264799, 14.295776188332225 ], [ 3.984758618010982, 0.7584553463264657, 14.295776288332217 ], [ 2.6710766109761863, 3.0842929817341442, 14.211967994263071 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os9", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMw==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ -2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co" ], "system_name": "star" } ]
[ -36687.38282486866 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3355380748258523, 0.7710732803090137, 9.999999130388986 ], [ 2.6710759803139736, 3.084293116609615, 9.999999130388986 ], [ 4.0066143858020595, 0.7710732803090137, 9.999999130388986 ], [ 5.342152291290182, 3.084293116609615, 9.999999130388986 ], [ 2.6710761416384763, 1.5421465559915877, 12.180923637993786 ], [ 5.342152452614684, 1.5421465559915877, 12.180923637993786 ], [ 4.006614047126598, 3.855366392292189, 12.180923637993786 ], [ 6.677690358102805, 3.855366392292189, 12.180923637993786 ], [ -0.03564505171825116, -0.02060247040290702, 14.384619139885604 ], [ 2.727679790506812, -0.014829719266866728, 14.299055167540711 ], [ 1.3509901265970965, 2.3696667722918265, 14.29901648092724 ], [ 4.019165368213471, 2.3204502212785294, 14.241003224219373 ], [ 1.5386108055747159, 0.888327146050441, 16.055242512851667 ], [ -0.09026218300489204, -0.0521887331579251, 16.02154515697583 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Os9S", "chemical_formula_reduced": "Co3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjYwMQ==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ 2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Os", "Os", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -37038.09255689956 ]
[]
[]
[]
[]
34,219
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.933706
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8089897719834003, 1.8089897719834003 ], [ 1.8089897719834003, 0, 1.8089897719834003 ], [ 1.8089897719834003, 1.8089897719834003, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Pt", "chemical_formula_reduced": "Co3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5NQ==", "lattice_vectors": [ [ 3.6179797439667865, 0, 0 ], [ 0, 3.6179797439667865, 0 ], [ 0, 0, 3.6179797439667865 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Pt" ], "system_name": "bulk" } ]
[ -15115.914781646585 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2791489094785962, 2.215550943212326, 9.999999292331042 ], [ 1.2791489094785962, 2.215550943212326, 9.999999292331042 ], [ 2.558297918957185, 0, 9.999999292331042 ], [ 2.558297918957185, 1.4770339954748817, 12.088840744510206 ], [ 1.2791489094785962, 3.692584938687208, 12.088840744510206 ], [ -1.2791489094785962, 3.692584938687208, 12.088840744510206 ], [ 0, 1.4770339954748817, 12.088840744510206 ], [ -0.000044699996836719763, 2.9971807878988046, 14.173123697011961 ], [ 1.3165116068345537, 0.7169824492613741, 14.17304879701726 ], [ 3.800066031081104, 0.7170248492583736, 14.173033197018366 ], [ 2.5583479189536464, 2.953956790957633, 14.260493590829064 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Pt3", "chemical_formula_reduced": "Co3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMQ==", "lattice_vectors": [ [ 5.116595637914385, 0, 0 ], [ -2.5582978189571923, 4.431101686424666, 0 ], [ 0, 0, 24.177681289020423 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Pt" ], "system_name": "star" } ]
[ -45345.32265218609 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.279148912036894, 0.7385169492144783, 9.999999183010162 ], [ 2.55829782151549, 2.9540677924268115, 9.999999183010162 ], [ 5.116595640472682, 2.9540677924268115, 9.999999183010162 ], [ 3.837446730994086, 0.7385169492144783, 9.999999183010162 ], [ 2.5582978163988943, 1.477033893997855, 12.088840644510212 ], [ 5.116595635356087, 1.477033893997855, 12.088840644510212 ], [ 6.395744544834683, 3.692584737210188, 12.088840644510212 ], [ 3.8374467258774905, 3.692584737210188, 12.088840644510212 ], [ 0.016375725738292643, 0.014628963178409614, 14.275011344609077 ], [ 2.454227507014754, 0.06026534914367601, 14.11644337582519 ], [ 1.2747938500273441, 2.1940082403343744, 14.27507045903983 ], [ 3.8555796542889036, 2.204817141886714, 14.200205719589256 ], [ 1.8782647105412817, 3.346625533649025, 16.16536431824082 ], [ 2.97353149493604, 2.7142739523694246, 16.677189124351607 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Pt3S", "chemical_formula_reduced": "Co9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjYzNQ==", "lattice_vectors": [ [ 5.116595637914385, 0, 0 ], [ 2.5582978189571923, 4.431101686424666, 0 ], [ 0, 0, 24.177681289020423 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Co", "Co", "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Co", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -45695.19363943263 ]
[]
[]
[]
[]
34,235
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.121616
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8887360663400024, 1.8887360663400024 ], [ 1.8887360663400024, 0, 1.8887360663400024 ], [ 1.8887360663400024, 1.8887360663400024, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoOs3", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5Ng==", "lattice_vectors": [ [ 3.7774717326800324, 0, 0 ], [ 0, 3.7774717326800324, 0 ], [ 0, 0, 3.7774717326800324 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co" ], "system_name": "bulk" } ]
[ -12231.685116778977 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 2.671076110976222, 0, 9.999999292331042 ], [ 2.671076110976222, 1.5421464908670721, 12.180923837993772 ], [ 1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ -1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ 0, 1.5421464908670721, 12.180923837993772 ], [ 1.9999998584662083e-7, 3.109529379948243, 14.29577668833219 ], [ 1.3573933039414827, 0.7584551463264799, 14.295776188332225 ], [ 3.984758618010982, 0.7584553463264657, 14.295776288332217 ], [ 2.6710766109761863, 3.0842929817341442, 14.211967994263071 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os9", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMw==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ -2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co" ], "system_name": "star" } ]
[ -36687.38282486866 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3355380748258523, 0.7710732803090137, 9.999999130388986 ], [ 2.6710759803139736, 3.084293116609615, 9.999999130388986 ], [ 4.0066143858020595, 0.7710732803090137, 9.999999130388986 ], [ 5.342152291290182, 3.084293116609615, 9.999999130388986 ], [ 2.6710761416384763, 1.5421465559915877, 12.180923637993786 ], [ 5.342152452614684, 1.5421465559915877, 12.180923637993786 ], [ 4.006614047126598, 3.855366392292189, 12.180923637993786 ], [ 6.677690358102805, 3.855366392292189, 12.180923637993786 ], [ 0.058980738689211915, 0.047825140028883065, 14.256646039440826 ], [ 2.6988349623651056, -0.0092774318605449, 14.290936411403058 ], [ 1.3763443567297853, 2.3711637123651728, 14.363369372428041 ], [ 4.006650670521375, 2.295837094949884, 14.270448950508609 ], [ 2.834596813746887, 2.0301917265670637, 16.188287749899306 ], [ 2.7245495566919757, 0.6724384886448922, 16.5129955570675 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Os9S", "chemical_formula_reduced": "Co3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjYwNw==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ 2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Os", "Os", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -37037.44172127888 ]
[]
[]
[]
[]
34,237
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.493222
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8887360663400024, 1.8887360663400024 ], [ 1.8887360663400024, 0, 1.8887360663400024 ], [ 1.8887360663400024, 1.8887360663400024, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoOs3", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5Ng==", "lattice_vectors": [ [ 3.7774717326800324, 0, 0 ], [ 0, 3.7774717326800324, 0 ], [ 0, 0, 3.7774717326800324 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co" ], "system_name": "bulk" } ]
[ -12231.685116778977 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 2.671076110976222, 0, 9.999999292331042 ], [ 2.671076110976222, 1.5421464908670721, 12.180923837993772 ], [ 1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ -1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ 0, 1.5421464908670721, 12.180923837993772 ], [ 1.9999998584662083e-7, 3.109529379948243, 14.29577668833219 ], [ 1.3573933039414827, 0.7584551463264799, 14.295776188332225 ], [ 3.984758618010982, 0.7584553463264657, 14.295776288332217 ], [ 2.6710766109761863, 3.0842929817341442, 14.211967994263071 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os9", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMw==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ -2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co" ], "system_name": "star" } ]
[ -36687.38282486866 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3355380748258523, 0.7710732803090137, 9.999999130388986 ], [ 2.6710759803139736, 3.084293116609615, 9.999999130388986 ], [ 4.0066143858020595, 0.7710732803090137, 9.999999130388986 ], [ 5.342152291290182, 3.084293116609615, 9.999999130388986 ], [ 2.6710761416384763, 1.5421465559915877, 12.180923637993786 ], [ 5.342152452614684, 1.5421465559915877, 12.180923637993786 ], [ 4.006614047126598, 3.855366392292189, 12.180923637993786 ], [ 6.677690358102805, 3.855366392292189, 12.180923637993786 ], [ 0.02084765849546182, 0.011983524327403124, 14.282445284429791 ], [ 2.650260764239193, 0.012000304424095647, 14.282410227731562 ], [ 1.3355680805695789, 2.2891304368222136, 14.2824358076712 ], [ 4.006683309202728, 2.313150786688488, 14.210521997611673 ], [ 4.006270320708009, 2.313436668275177, 16.471108820058756 ], [ 4.006805227809474, 2.3131544045643118, 17.82250706830978 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Os9S", "chemical_formula_reduced": "Co3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjYxMQ==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ 2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Os", "Os", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -37035.826883880654 ]
[]
[]
[]
[]
34,238
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.874161
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8089897719834003, 1.8089897719834003 ], [ 1.8089897719834003, 0, 1.8089897719834003 ], [ 1.8089897719834003, 1.8089897719834003, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Pt", "chemical_formula_reduced": "Co3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5NQ==", "lattice_vectors": [ [ 3.6179797439667865, 0, 0 ], [ 0, 3.6179797439667865, 0 ], [ 0, 0, 3.6179797439667865 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Pt" ], "system_name": "bulk" } ]
[ -15115.914781646585 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2791489094785962, 2.215550943212326, 9.999999292331042 ], [ 1.2791489094785962, 2.215550943212326, 9.999999292331042 ], [ 2.558297918957185, 0, 9.999999292331042 ], [ 2.558297918957185, 1.4770339954748817, 12.088840744510206 ], [ 1.2791489094785962, 3.692584938687208, 12.088840744510206 ], [ -1.2791489094785962, 3.692584938687208, 12.088840744510206 ], [ 0, 1.4770339954748817, 12.088840744510206 ], [ -0.000044699996836719763, 2.9971807878988046, 14.173123697011961 ], [ 1.3165116068345537, 0.7169824492613741, 14.17304879701726 ], [ 3.800066031081104, 0.7170248492583736, 14.173033197018366 ], [ 2.5583479189536464, 2.953956790957633, 14.260493590829064 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Pt3", "chemical_formula_reduced": "Co3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMQ==", "lattice_vectors": [ [ 5.116595637914385, 0, 0 ], [ -2.5582978189571923, 4.431101686424666, 0 ], [ 0, 0, 24.177681289020423 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Pt" ], "system_name": "star" } ]
[ -45345.32265218609 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.279148912036894, 0.7385169492144783, 9.999999183010162 ], [ 2.55829782151549, 2.9540677924268115, 9.999999183010162 ], [ 5.116595640472682, 2.9540677924268115, 9.999999183010162 ], [ 3.837446730994086, 0.7385169492144783, 9.999999183010162 ], [ 2.5582978163988943, 1.477033893997855, 12.088840644510212 ], [ 5.116595635356087, 1.477033893997855, 12.088840644510212 ], [ 6.395744544834683, 3.692584737210188, 12.088840644510212 ], [ 3.8374467258774905, 3.692584737210188, 12.088840644510212 ], [ 0.13855774245343802, 0.01394574933378654, 14.101997211255 ], [ 2.614167305650104, -0.02158560228872382, 14.272631269485304 ], [ 1.3239082664527013, 2.1452649874216716, 14.118883774263777 ], [ 3.8903334240692393, 2.224946396139669, 14.354207152997363 ], [ 3.249502425539991, 0.9037700389844413, 16.272480633870067 ], [ 2.129983535530443, 1.5098654551226571, 16.754115712284833 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Pt3S", "chemical_formula_reduced": "Co9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjY0Mw==", "lattice_vectors": [ [ 5.116595637914385, 0, 0 ], [ 2.5582978189571923, 4.431101686424666, 0 ], [ 0, 0, 24.177681289020423 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Co", "Co", "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Co", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -45695.134093985835 ]
[]
[]
[]
[]
34,257
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.638874
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8887360663400024, 1.8887360663400024 ], [ 1.8887360663400024, 0, 1.8887360663400024 ], [ 1.8887360663400024, 1.8887360663400024, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoOs3", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5Ng==", "lattice_vectors": [ [ 3.7774717326800324, 0, 0 ], [ 0, 3.7774717326800324, 0 ], [ 0, 0, 3.7774717326800324 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co" ], "system_name": "bulk" } ]
[ -12231.685116778977 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 1.3355381054881075, 2.3132198363006014, 9.999999292331042 ], [ 2.671076110976222, 0, 9.999999292331042 ], [ 2.671076110976222, 1.5421464908670721, 12.180923837993772 ], [ 1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ -1.3355381054881075, 3.8553663271676735, 12.180923837993772 ], [ 0, 1.5421464908670721, 12.180923837993772 ], [ 1.9999998584662083e-7, 3.109529379948243, 14.29577668833219 ], [ 1.3573933039414827, 0.7584551463264799, 14.295776188332225 ], [ 3.984758618010982, 0.7584553463264657, 14.295776288332217 ], [ 2.6710766109761863, 3.0842929817341442, 14.211967994263071 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os9", "chemical_formula_reduced": "CoOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMw==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ -2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co" ], "system_name": "star" } ]
[ -36687.38282486866 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3355380748258523, 0.7710732803090137, 9.999999130388986 ], [ 2.6710759803139736, 3.084293116609615, 9.999999130388986 ], [ 4.0066143858020595, 0.7710732803090137, 9.999999130388986 ], [ 5.342152291290182, 3.084293116609615, 9.999999130388986 ], [ 2.6710761416384763, 1.5421465559915877, 12.180923637993786 ], [ 5.342152452614684, 1.5421465559915877, 12.180923637993786 ], [ 4.006614047126598, 3.855366392292189, 12.180923637993786 ], [ 6.677690358102805, 3.855366392292189, 12.180923637993786 ], [ -0.02606961502093914, -0.015069891629590474, 14.371387538498292 ], [ 2.6250109874556458, 0.0020832395201755955, 14.276186604055354 ], [ 1.3143178807187696, 2.272251935757853, 14.276181147001564 ], [ 3.9865426979139693, 2.301613191001808, 14.205241153063199 ], [ -0.6554136207842334, -0.37845505304254884, 16.626632660502406 ], [ 3.0258069724845282, 4.8313476373692215, 17.325096420472796 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Os9S", "chemical_formula_reduced": "Co3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjYxMw==", "lattice_vectors": [ [ 5.342152621952415, 0, 0 ], [ 2.6710758109762427, 4.626439672601203, 0 ], [ 0, 0, 24.36184727598757 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Os", "Os", "Os", "Os", "Os", "Co", "Os", "Os", "Os", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -37036.95897990032 ]
[]
[]
[]
[]
34,259
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.76065
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8089897719834003, 1.8089897719834003 ], [ 1.8089897719834003, 0, 1.8089897719834003 ], [ 1.8089897719834003, 1.8089897719834003, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Pt", "chemical_formula_reduced": "Co3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY5NQ==", "lattice_vectors": [ [ 3.6179797439667865, 0, 0 ], [ 0, 3.6179797439667865, 0 ], [ 0, 0, 3.6179797439667865 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Pt" ], "system_name": "bulk" } ]
[ -15115.914781646585 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2791489094785962, 2.215550943212326, 9.999999292331042 ], [ 1.2791489094785962, 2.215550943212326, 9.999999292331042 ], [ 2.558297918957185, 0, 9.999999292331042 ], [ 2.558297918957185, 1.4770339954748817, 12.088840744510206 ], [ 1.2791489094785962, 3.692584938687208, 12.088840744510206 ], [ -1.2791489094785962, 3.692584938687208, 12.088840744510206 ], [ 0, 1.4770339954748817, 12.088840744510206 ], [ -0.000044699996836719763, 2.9971807878988046, 14.173123697011961 ], [ 1.3165116068345537, 0.7169824492613741, 14.17304879701726 ], [ 3.800066031081104, 0.7170248492583736, 14.173033197018366 ], [ 2.5583479189536464, 2.953956790957633, 14.260493590829064 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Pt3", "chemical_formula_reduced": "Co3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIyMQ==", "lattice_vectors": [ [ 5.116595637914385, 0, 0 ], [ -2.5582978189571923, 4.431101686424666, 0 ], [ 0, 0, 24.177681289020423 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Pt" ], "system_name": "star" } ]
[ -45345.32265218609 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.279148912036894, 0.7385169492144783, 9.999999183010162 ], [ 2.55829782151549, 2.9540677924268115, 9.999999183010162 ], [ 5.116595640472682, 2.9540677924268115, 9.999999183010162 ], [ 3.837446730994086, 0.7385169492144783, 9.999999183010162 ], [ 2.5582978163988943, 1.477033893997855, 12.088840644510212 ], [ 5.116595635356087, 1.477033893997855, 12.088840644510212 ], [ 6.395744544834683, 3.692584737210188, 12.088840644510212 ], [ 3.8374467258774905, 3.692584737210188, 12.088840644510212 ], [ 0.03866411008852676, 0.022352537368610204, 14.153256676021071 ], [ 2.5196230714663344, 0.02217439821861256, 14.153326331920866 ], [ 1.2789871610989925, 2.1710064003423475, 14.15335756948509 ], [ 3.837228344459069, 2.215499154411161, 14.25054070235588 ], [ 3.8385311090157144, 2.2159602238349385, 16.65138372902517 ], [ 3.8370424585395435, 2.2155229051162, 18.00551301365098 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Pt3S", "chemical_formula_reduced": "Co9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjY0Nw==", "lattice_vectors": [ [ 5.116595637914385, 0, 0 ], [ 2.5582978189571923, 4.431101686424666, 0 ], [ 0, 0, 24.177681289020423 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Co", "Co", "Co", "Co", "Co", "Pt", "Co", "Co", "Co", "Co", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -45693.499283295794 ]
[]
[]
[]
[]
34,279
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.179486
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.895833865837713, 1.895833865837713 ], [ 1.895833865837713, 0, 1.895833865837713 ], [ 1.895833865837713, 1.895833865837713, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NiOs3", "chemical_formula_reduced": "NiOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzI3MQ==", "lattice_vectors": [ [ 3.791667731675426, 0, 0 ], [ 0, 3.791667731675426, 0 ], [ 0, 0, 3.791667731675426 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ni" ], "system_name": "bulk" } ]
[ -12842.244681794355 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3405570051329354, 2.3219128356854246, 9.999999292331042 ], [ 1.3405570051329354, 2.3219128356854246, 9.999999292331042 ], [ 2.681114010265871, 0, 9.999999292331042 ], [ 2.681114010265871, 1.5479418904569497, 12.18911963741378 ], [ 1.3405570051329354, 3.8698547261423744, 12.18911963741378 ], [ -1.3405570051329354, 3.8698547261423744, 12.18911963741378 ], [ 0, 1.5479418904569497, 12.18911963741378 ], [ 0.000006599999532938488, 3.128226778625086, 14.317038986827523 ], [ 1.3685723031503796, 0.7578112463720467, 14.317039686827473 ], [ 3.9936626173808736, 0.7578071463723368, 14.31703858682755 ], [ 2.6811233102652126, 3.0958994809127884, 14.251870591439287 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Os9", "chemical_formula_reduced": "NiOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTQ0Mg==", "lattice_vectors": [ [ 5.36222762053177, 0, 0 ], [ -2.681113810265885, 4.643825671370849, 0 ], [ 0, 0, 24.37823927482756 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ni", "Os", "Os", "Os", "Ni", "Os", "Os", "Os", "Ni" ], "system_name": "star" } ]
[ -38519.44979724638 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.362227623212883, 3.0958837824618413, 9.999999240328753 ], [ 4.021670718079941, 0.7739709467764168, 9.999999240328753 ], [ 2.6811138129469985, 3.0958837824618413, 9.999999240328753 ], [ 1.3405569078140562, 0.7739709467764168, 9.999999240328753 ], [ 2.681113807584771, 1.547941888909008, 12.18911963741378 ], [ 5.362227617850656, 1.547941888909008, 12.18911963741378 ], [ 4.021670712717714, 3.8698547245944326, 12.18911963741378 ], [ 6.702784522983598, 3.8698547245944326, 12.18911963741378 ], [ 2.6897863206311965, -0.0050149091369444225, 14.27644050531837 ], [ 0.06455578861462291, 0.0609130334684174, 14.393376873316376 ], [ 1.3200803649208397, 2.2355552504342673, 14.393378628549605 ], [ 4.015001651241555, 2.3257643550398743, 14.235660952333026 ], [ 1.7158423896236878, 3.6532055314537786, 16.28887071520175 ], [ 0.5097651341686293, 4.349583403428422, 16.47495681214118 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HNi3Os9S", "chemical_formula_reduced": "HNi3Os9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Os", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjY0Ng==", "lattice_vectors": [ [ 5.36222762053177, 0, 0 ], [ 2.681113810265885, 4.643825671370849, 0 ], [ 0, 0, 24.37823927482756 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ni", "Os", "Os", "Os", "Ni", "Os", "Os", "Os", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -38869.566564106666 ]
[]
[]
[]
[]
34,406
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.647917
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.895833865837713, 1.895833865837713 ], [ 1.895833865837713, 0, 1.895833865837713 ], [ 1.895833865837713, 1.895833865837713, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NiOs3", "chemical_formula_reduced": "NiOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzI3MQ==", "lattice_vectors": [ [ 3.791667731675426, 0, 0 ], [ 0, 3.791667731675426, 0 ], [ 0, 0, 3.791667731675426 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ni" ], "system_name": "bulk" } ]
[ -12842.244681794355 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3405570051329354, 2.3219128356854246, 9.999999292331042 ], [ 1.3405570051329354, 2.3219128356854246, 9.999999292331042 ], [ 2.681114010265871, 0, 9.999999292331042 ], [ 2.681114010265871, 1.5479418904569497, 12.18911963741378 ], [ 1.3405570051329354, 3.8698547261423744, 12.18911963741378 ], [ -1.3405570051329354, 3.8698547261423744, 12.18911963741378 ], [ 0, 1.5479418904569497, 12.18911963741378 ], [ 0.000006599999532938488, 3.128226778625086, 14.317038986827523 ], [ 1.3685723031503796, 0.7578112463720467, 14.317039686827473 ], [ 3.9936626173808736, 0.7578071463723368, 14.31703858682755 ], [ 2.6811233102652126, 3.0958994809127884, 14.251870591439287 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Os9", "chemical_formula_reduced": "NiOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTQ0Mg==", "lattice_vectors": [ [ 5.36222762053177, 0, 0 ], [ -2.681113810265885, 4.643825671370849, 0 ], [ 0, 0, 24.37823927482756 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ni", "Os", "Os", "Os", "Ni", "Os", "Os", "Os", "Ni" ], "system_name": "star" } ]
[ -38519.44979724638 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.362227623212883, 3.0958837824618413, 9.999999240328753 ], [ 4.021670718079941, 0.7739709467764168, 9.999999240328753 ], [ 2.6811138129469985, 3.0958837824618413, 9.999999240328753 ], [ 1.3405569078140562, 0.7739709467764168, 9.999999240328753 ], [ 2.681113807584771, 1.547941888909008, 12.18911963741378 ], [ 5.362227617850656, 1.547941888909008, 12.18911963741378 ], [ 4.021670712717714, 3.8698547245944326, 12.18911963741378 ], [ 6.702784522983598, 3.8698547245944326, 12.18911963741378 ], [ 2.6505605316925718, 0.017570262714556962, 14.302501769476253 ], [ 0.030420354312827802, 0.017597271204661653, 14.302422783981003 ], [ 1.3404659751580674, 2.286758485587287, 14.302463568775309 ], [ 4.021537839398391, 2.3218827994209823, 14.253908771399173 ], [ 4.021651454277214, 2.321945258876262, 16.57548996492601 ], [ 4.021610098096692, 2.3219316849738245, 17.9341070845833 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HNi3Os9S", "chemical_formula_reduced": "HNi3Os9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Os", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjY1Ng==", "lattice_vectors": [ [ 5.36222762053177, 0, 0 ], [ 2.681113810265885, 4.643825671370849, 0 ], [ 0, 0, 24.37823927482756 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ni", "Os", "Os", "Os", "Ni", "Os", "Os", "Os", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -38867.73916103772 ]
[]
[]
[]
[]
34,427
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.101638
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.096145551662276, 2.096145551662276 ], [ 2.096145551662276, 0, 2.096145551662276 ], [ 2.096145551662276, 2.096145551662276, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgAu3", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzMyMQ==", "lattice_vectors": [ [ 4.19229070332458, 0, 0 ], [ 0, 4.19229070332458, 0 ], [ 0, 0, 4.19229070332458 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag" ], "system_name": "bulk" } ]
[ -8800.820945384567 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 2.964397390218784, 0, 9.999999292331042 ], [ 2.964397390218784, 1.7114956788827551, 12.420419621045397 ], [ 1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ -1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ 0, 1.7114956788827551, 12.420419621045397 ], [ 0.0000029999997876993128, 3.416636458215227, 14.877211947185817 ], [ 1.476697095498723, 0.8589188392169758, 14.87721474718562 ], [ 4.452115684937572, 0.858919639216919, 14.877244747183498 ], [ 2.9643949902189535, 3.422990257765588, 14.904934345223989 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Au9", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTUyOA==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ -2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag" ], "system_name": "star" } ]
[ -26399.75746717226 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.928794916735289, 3.422991092810358, 9.999999265255463 ], [ 4.446596021625911, 0.8557477744862112, 9.999999265255463 ], [ 2.964397626516498, 3.422991092810358, 9.999999265255463 ], [ 1.4821987314071203, 0.8557477744862112, 9.999999265255463 ], [ 2.9643974539210487, 1.7114955438379358, 12.420419621045397 ], [ 5.92879474413984, 1.7114955438379358, 12.420419621045397 ], [ 4.446596349030426, 4.278738862162083, 12.420419621045397 ], [ 7.410993639249218, 4.278738862162083, 12.420419621045397 ], [ 4.378998997511044, 2.5282222827243537, 14.81690669765495 ], [ -0.10850266524489466, -0.0626460203538583, 14.811028907955166 ], [ 2.9105845034857447, -0.08845460985373041, 14.935967349691936 ], [ 1.3786902491287147, 2.564852583252931, 14.935990426831593 ], [ 2.1048112863913104, 1.2152284179398092, 16.976651534221894 ], [ 3.2360907890820894, 1.8683546856500446, 17.32173292135789 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Au9S", "chemical_formula_reduced": "Ag3Au9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTEzOQ==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ 2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Ag", "Au", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -26748.796385811416 ]
[]
[]
[]
[]
34,562
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.097076
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.096145551662276, 2.096145551662276 ], [ 2.096145551662276, 0, 2.096145551662276 ], [ 2.096145551662276, 2.096145551662276, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgAu3", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzMyMQ==", "lattice_vectors": [ [ 4.19229070332458, 0, 0 ], [ 0, 4.19229070332458, 0 ], [ 0, 0, 4.19229070332458 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag" ], "system_name": "bulk" } ]
[ -8800.820945384567 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 2.964397390218784, 0, 9.999999292331042 ], [ 2.964397390218784, 1.7114956788827551, 12.420419621045397 ], [ 1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ -1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ 0, 1.7114956788827551, 12.420419621045397 ], [ 0.0000029999997876993128, 3.416636458215227, 14.877211947185817 ], [ 1.476697095498723, 0.8589188392169758, 14.87721474718562 ], [ 4.452115684937572, 0.858919639216919, 14.877244747183498 ], [ 2.9643949902189535, 3.422990257765588, 14.904934345223989 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Au9", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTUyOA==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ -2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag" ], "system_name": "star" } ]
[ -26399.75746717226 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.928794916735289, 3.422991092810358, 9.999999265255463 ], [ 4.446596021625911, 0.8557477744862112, 9.999999265255463 ], [ 2.964397626516498, 3.422991092810358, 9.999999265255463 ], [ 1.4821987314071203, 0.8557477744862112, 9.999999265255463 ], [ 2.9643974539210487, 1.7114955438379358, 12.420419621045397 ], [ 5.92879474413984, 1.7114955438379358, 12.420419621045397 ], [ 4.446596349030426, 4.278738862162083, 12.420419621045397 ], [ 7.410993639249218, 4.278738862162083, 12.420419621045397 ], [ 4.446611695180687, 2.629418778381216, 14.79466135350107 ], [ 0.042260789775059884, 0.011295998962792164, 14.926232796132263 ], [ 2.922138076736952, 0.011277869090478157, 14.926232398678836 ], [ 1.48218333073561, 2.5844582610609077, 14.766330426027142 ], [ 4.446597481456387, 0.2303124812286295, 16.97887449124399 ], [ 4.446595351163474, -1.0672786168016661, 17.35662468708824 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Au9S", "chemical_formula_reduced": "Ag3Au9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTEyNw==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ 2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Ag", "Au", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -26748.791824503194 ]
[]
[]
[]
[]
34,583
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.120536
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.096145551662276, 2.096145551662276 ], [ 2.096145551662276, 0, 2.096145551662276 ], [ 2.096145551662276, 2.096145551662276, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgAu3", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzMyMQ==", "lattice_vectors": [ [ 4.19229070332458, 0, 0 ], [ 0, 4.19229070332458, 0 ], [ 0, 0, 4.19229070332458 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag" ], "system_name": "bulk" } ]
[ -8800.820945384567 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 2.964397390218784, 0, 9.999999292331042 ], [ 2.964397390218784, 1.7114956788827551, 12.420419621045397 ], [ 1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ -1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ 0, 1.7114956788827551, 12.420419621045397 ], [ 0.0000029999997876993128, 3.416636458215227, 14.877211947185817 ], [ 1.476697095498723, 0.8589188392169758, 14.87721474718562 ], [ 4.452115684937572, 0.858919639216919, 14.877244747183498 ], [ 2.9643949902189535, 3.422990257765588, 14.904934345223989 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Au9", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTUyOA==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ -2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag" ], "system_name": "star" } ]
[ -26399.75746717226 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.928794916735289, 3.422991092810358, 9.999999265255463 ], [ 4.446596021625911, 0.8557477744862112, 9.999999265255463 ], [ 2.964397626516498, 3.422991092810358, 9.999999265255463 ], [ 1.4821987314071203, 0.8557477744862112, 9.999999265255463 ], [ 2.9643974539210487, 1.7114955438379358, 12.420419621045397 ], [ 5.92879474413984, 1.7114955438379358, 12.420419621045397 ], [ 4.446596349030426, 4.278738862162083, 12.420419621045397 ], [ 7.410993639249218, 4.278738862162083, 12.420419621045397 ], [ 4.481015422004703, 2.437084770106322, 15.110323958290211 ], [ 0.07921254380011679, -0.11747502098980486, 14.804191417272103 ], [ 2.941102116491832, -0.1228586996663896, 14.9179563998361 ], [ 1.496211544193781, 2.5308160867420493, 14.779360936659975 ], [ 3.8264451972001585, 0.8026101250932429, 17.08257319568108 ], [ 2.7309314582045823, 1.4799370407957841, 17.494491170995968 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Au9S", "chemical_formula_reduced": "Ag3Au9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTEzNw==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ 2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Ag", "Au", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -26748.815283981454 ]
[]
[]
[]
[]
34,625
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.05327
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.096145551662276, 2.096145551662276 ], [ 2.096145551662276, 0, 2.096145551662276 ], [ 2.096145551662276, 2.096145551662276, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgAu3", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzMyMQ==", "lattice_vectors": [ [ 4.19229070332458, 0, 0 ], [ 0, 4.19229070332458, 0 ], [ 0, 0, 4.19229070332458 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag" ], "system_name": "bulk" } ]
[ -8800.820945384567 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 2.964397390218784, 0, 9.999999292331042 ], [ 2.964397390218784, 1.7114956788827551, 12.420419621045397 ], [ 1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ -1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ 0, 1.7114956788827551, 12.420419621045397 ], [ 0.0000029999997876993128, 3.416636458215227, 14.877211947185817 ], [ 1.476697095498723, 0.8589188392169758, 14.87721474718562 ], [ 4.452115684937572, 0.858919639216919, 14.877244747183498 ], [ 2.9643949902189535, 3.422990257765588, 14.904934345223989 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Au9", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTUyOA==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ -2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag" ], "system_name": "star" } ]
[ -26399.75746717226 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.928794916735289, 3.422991092810358, 9.999999265255463 ], [ 4.446596021625911, 0.8557477744862112, 9.999999265255463 ], [ 2.964397626516498, 3.422991092810358, 9.999999265255463 ], [ 1.4821987314071203, 0.8557477744862112, 9.999999265255463 ], [ 2.9643974539210487, 1.7114955438379358, 12.420419621045397 ], [ 5.92879474413984, 1.7114955438379358, 12.420419621045397 ], [ 4.446596349030426, 4.278738862162083, 12.420419621045397 ], [ 7.410993639249218, 4.278738862162083, 12.420419621045397 ], [ 4.591912410110029, 2.6511148648680587, 14.953272943917494 ], [ 0.11536336889227691, 0.06658941391502356, 14.88236166319604 ], [ 3.1105133399859213, 0.06321035691457895, 14.815213372166335 ], [ 1.6099633248035492, 2.662144383974409, 14.81519516383117 ], [ 0.45827985687871386, 0.2646301473622207, 17.25500665134607 ], [ 2.3073801834172785, 4.755198776517258, 17.667491693339176 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Au9S", "chemical_formula_reduced": "Ag3Au9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTE0MQ==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ 2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Ag", "Au", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -26748.64147834197 ]
[]
[]
[]
[]
34,668
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
1.00325
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.096145551662276, 2.096145551662276 ], [ 2.096145551662276, 0, 2.096145551662276 ], [ 2.096145551662276, 2.096145551662276, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgAu3", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzMyMQ==", "lattice_vectors": [ [ 4.19229070332458, 0, 0 ], [ 0, 4.19229070332458, 0 ], [ 0, 0, 4.19229070332458 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag" ], "system_name": "bulk" } ]
[ -8800.820945384567 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 1.482198695109392, 2.567243518324133, 9.999999292331042 ], [ 2.964397390218784, 0, 9.999999292331042 ], [ 2.964397390218784, 1.7114956788827551, 12.420419621045397 ], [ 1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ -1.482198695109392, 4.278739097206895, 12.420419621045397 ], [ 0, 1.7114956788827551, 12.420419621045397 ], [ 0.0000029999997876993128, 3.416636458215227, 14.877211947185817 ], [ 1.476697095498723, 0.8589188392169758, 14.87721474718562 ], [ 4.452115684937572, 0.858919639216919, 14.877244747183498 ], [ 2.9643949902189535, 3.422990257765588, 14.904934345223989 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Au9", "chemical_formula_reduced": "AgAu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTUyOA==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ -2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag" ], "system_name": "star" } ]
[ -26399.75746717226 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.928794916735289, 3.422991092810358, 9.999999265255463 ], [ 4.446596021625911, 0.8557477744862112, 9.999999265255463 ], [ 2.964397626516498, 3.422991092810358, 9.999999265255463 ], [ 1.4821987314071203, 0.8557477744862112, 9.999999265255463 ], [ 2.9643974539210487, 1.7114955438379358, 12.420419621045397 ], [ 5.92879474413984, 1.7114955438379358, 12.420419621045397 ], [ 4.446596349030426, 4.278738862162083, 12.420419621045397 ], [ 7.410993639249218, 4.278738862162083, 12.420419621045397 ], [ 4.446606305780411, 2.5672422195440068, 14.786015772652092 ], [ -0.009625499331944244, -0.005556500362287691, 14.879880982466807 ], [ 2.9740268585856877, -0.005559945602820882, 14.879879740424844 ], [ 1.4822010098070413, 2.5783584087847835, 14.87988480795605 ], [ 4.4465718654127055, 2.567242353040659, 17.306579636807626 ], [ 4.446606175347049, 2.567243441551826, 18.657251980004826 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Au9S", "chemical_formula_reduced": "Ag3Au9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTE0Mw==", "lattice_vectors": [ [ 5.928794580437582, 0, 0 ], [ 2.9643977902187557, 5.134486636648294, 0 ], [ 0, 0, 24.840839242090794 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Ag", "Au", "Au", "Au", "Ag", "Ag", "Au", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -26747.691498454475 ]
[]
[]
[]
[]
34,713
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.462957
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8976942657060583, 1.8976942657060583, 0 ], [ 1.8976942657060583, 0, 1.8885754663513674 ], [ 0, 1.8976942657060583, 1.8885754663513674 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2Ir2", "chemical_formula_reduced": "CuIr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODAyNQ==", "lattice_vectors": [ [ 3.7953887314121024, 0, 0 ], [ 0, 3.7953887314121024, 0 ], [ 0, 0, 3.777150732702749 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -16008.008197693945 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.009560616255822, 2.32232283565641, 9.999999292331042 ], [ 2.677320710534311, 0, 9.999999292331042 ], [ 1.3322399057215109, 2.32232283565641, 9.999999292331042 ], [ 5.354641421068622, 3.1013886805243347, 12.187746837510927 ], [ 1.3450808048128, 0.7790658448679246, 12.187746837510927 ], [ 2.677320710534311, 3.1013886805243347, 12.187746837510927 ], [ 4.022401615347104, 0.7790658448679246, 12.187746837510927 ], [ 2.4903999237621157, 1.442731897902335, 14.419570179571707 ], [ 6.500201740000868, 3.7645926335914464, 14.419563479572181 ], [ 5.1762630336919075, 1.4473736975738491, 14.349680584517579 ], [ 3.831582428850786, 3.7699384332131407, 14.349665684518632 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6Ir6", "chemical_formula_reduced": "CuIr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQ5Mg==", "lattice_vectors": [ [ 5.354641621068608, 0, 0 ], [ 2.6644798114430217, 4.64464567131282, 0 ], [ 0, 0, 24.375493275021885 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir" ], "system_name": "star" } ]
[ -48019.19636690041 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3193989520575233, 0.7641910255359834, 9.9999990957512 ], [ 5.328959668313338, 3.0865138611923935, 9.9999990957512 ], [ 3.996719762591827, 0.7641910255359834, 9.9999990957512 ], [ 2.651638857779034, 3.0865138611923935, 9.9999990957512 ], [ 2.6644798301471084, 1.543256928273874, 12.187746637510942 ], [ 6.674040546402924, 3.8655797639302842, 12.187746637510942 ], [ 5.341800640681413, 1.543256928273874, 12.187746637510942 ], [ 3.9967197358686195, 3.8655797639302842, 12.187746637510942 ], [ -0.12875760475586337, -0.07438871938607687, 14.309201710242178 ], [ 2.5994207645298246, -0.1305887415784895, 14.420953474833375 ], [ 1.179877179671423, 2.3198910849687375, 14.4208069537433 ], [ 3.8717648223641454, 2.2424924865589886, 14.3288086501433 ], [ 1.9777447986466583, 1.14568182169383, 16.26100685985029 ], [ 0.8809452305311383, 0.5102354647761634, 16.774231383850786 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCu6Ir6S", "chemical_formula_reduced": "Cu6HIr6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ir", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODkyMw==", "lattice_vectors": [ [ 5.354641621068608, 0, 0 ], [ 2.6644798114430217, 4.64464567131282, 0 ], [ 0, 0, 24.375493275021885 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir", "Cu", "Ir", "Ir", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -48369.59660440647 ]
[]
[]
[]
[]
34,737
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.4079
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8976942657060583, 1.8976942657060583, 0 ], [ 1.8976942657060583, 0, 1.8885754663513674 ], [ 0, 1.8976942657060583, 1.8885754663513674 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2Ir2", "chemical_formula_reduced": "CuIr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODAyNQ==", "lattice_vectors": [ [ 3.7953887314121024, 0, 0 ], [ 0, 3.7953887314121024, 0 ], [ 0, 0, 3.777150732702749 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -16008.008197693945 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.009560616255822, 2.32232283565641, 9.999999292331042 ], [ 2.677320710534311, 0, 9.999999292331042 ], [ 1.3322399057215109, 2.32232283565641, 9.999999292331042 ], [ 5.354641421068622, 3.1013886805243347, 12.187746837510927 ], [ 1.3450808048128, 0.7790658448679246, 12.187746837510927 ], [ 2.677320710534311, 3.1013886805243347, 12.187746837510927 ], [ 4.022401615347104, 0.7790658448679246, 12.187746837510927 ], [ 2.4903999237621157, 1.442731897902335, 14.419570179571707 ], [ 6.500201740000868, 3.7645926335914464, 14.419563479572181 ], [ 5.1762630336919075, 1.4473736975738491, 14.349680584517579 ], [ 3.831582428850786, 3.7699384332131407, 14.349665684518632 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6Ir6", "chemical_formula_reduced": "CuIr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQ5Mg==", "lattice_vectors": [ [ 5.354641621068608, 0, 0 ], [ 2.6644798114430217, 4.64464567131282, 0 ], [ 0, 0, 24.375493275021885 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir" ], "system_name": "star" } ]
[ -48019.19636690041 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3193989520575233, 0.7641910255359834, 9.9999990957512 ], [ 5.328959668313338, 3.0865138611923935, 9.9999990957512 ], [ 3.996719762591827, 0.7641910255359834, 9.9999990957512 ], [ 2.651638857779034, 3.0865138611923935, 9.9999990957512 ], [ 2.6644798301471084, 1.543256928273874, 12.187746637510942 ], [ 6.674040546402924, 3.8655797639302842, 12.187746637510942 ], [ 5.341800640681413, 1.543256928273874, 12.187746637510942 ], [ 3.9967197358686195, 3.8655797639302842, 12.187746637510942 ], [ -0.05306844287599478, 0.057603517998141555, 14.426135948458578 ], [ 2.585524945137573, -0.05315571705502464, 14.259549147322371 ], [ 1.3485221694781198, 2.3316724702355978, 14.366084775732155 ], [ 4.033131636959774, 2.2476477506414683, 14.426053266785388 ], [ 2.5625694438254225, 3.0354637617399387, 16.366900681522143 ], [ 3.7492648340687396, 3.7218683795312013, 16.414912798120035 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCu6Ir6S", "chemical_formula_reduced": "Cu6HIr6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ir", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODkyNw==", "lattice_vectors": [ [ 5.354641621068608, 0, 0 ], [ 2.6644798114430217, 4.64464567131282, 0 ], [ 0, 0, 24.375493275021885 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir", "Cu", "Ir", "Ir", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -48368.54154762412 ]
[]
[]
[]
[]
34,757
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.125369
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8336133702408646, 1.8336133702408646 ], [ 1.8336133702408646, 0, 1.8336133702408646 ], [ 1.8336133702408646, 1.8336133702408646, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Pd", "chemical_formula_reduced": "Ni3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzcyNg==", "lattice_vectors": [ [ 3.667226740481729, 0, 0 ], [ 0, 3.667226740481729, 0 ], [ 0, 0, 3.667226740481729 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Pd" ], "system_name": "bulk" } ]
[ -16778.171688976898 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2965604082464381, 2.2457085410781663, 9.999999292331042 ], [ 1.2965604082464381, 2.2457085410781663, 9.999999292331042 ], [ 2.5931208164928763, 0, 9.999999292331042 ], [ 2.5931208164928763, 1.4971389940521134, 12.117273642498098 ], [ 1.2965604082464381, 3.7428475351302795, 12.117273642498098 ], [ -1.2965604082464381, 3.7428475351302795, 12.117273642498098 ], [ 0, 1.4971389940521134, 12.117273642498098 ], [ 0.00000489999965324221, 3.0433903846286947, 14.183868196251607 ], [ 1.3391214052345284, 0.7240315487625312, 14.183902896249151 ], [ 3.847067327754968, 0.7239962487650293, 14.18379719625663 ], [ 2.5932123164864014, 2.9942230881081118, 14.302223787875947 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni9Pd3", "chemical_formula_reduced": "Ni3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI3Nw==", "lattice_vectors": [ [ 5.186241632985753, 0, 0 ], [ -2.5931208164928763, 4.491416682156362, 0 ], [ 0, 0, 24.234547284996196 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Pd", "Ni", "Ni", "Ni", "Pd", "Ni", "Ni", "Ni", "Pd" ], "system_name": "star" } ]
[ -50328.57369174407 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.186241635578874, 2.99427778960138, 9.999999323420843 ], [ 1.2965604108395588, 0.7485694485231992, 9.999999323420843 ], [ 2.593120819085997, 2.99427778960138, 9.999999323420843 ], [ 3.8896812273324355, 0.7485694485231992, 9.999999323420843 ], [ 2.5931208138997555, 1.4971388925549818, 12.117273642498098 ], [ 5.186241630392631, 1.4971388925549818, 12.117273642498098 ], [ 6.48280203863907, 3.7428472336331624, 12.117273642498098 ], [ 3.8896812221461934, 3.7428472336331624, 12.117273642498098 ], [ -0.02035758799252959, 0.059808481554680125, 14.248431303616698 ], [ 6.4208923682560455, 2.2334364567517753, 14.248376315428908 ], [ 3.8533335228619165, 2.266698330178236, 14.252350902356385 ], [ 5.078102388138477, 4.553951552448278, 14.131866717888865 ], [ 1.8002206670714265, 3.4520804407533023, 16.013013203802146 ], [ 2.873865604397695, 2.8321724468719887, 16.591818723068783 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HNi9Pd3S", "chemical_formula_reduced": "HNi9Pd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQ5Nw==", "lattice_vectors": [ [ 5.186241632985753, 0, 0 ], [ 2.5931208164928763, 4.491416682156362, 0 ], [ 0, 0, 24.234547284996196 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Pd", "Ni", "Ni", "Ni", "Ni", "Pd", "Ni", "Ni", "Ni", "Pd", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -50678.636341828635 ]
[]
[]
[]
[]
34,829
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.730902
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8976942657060583, 1.8976942657060583, 0 ], [ 1.8976942657060583, 0, 1.8885754663513674 ], [ 0, 1.8976942657060583, 1.8885754663513674 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2Ir2", "chemical_formula_reduced": "CuIr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODAyNQ==", "lattice_vectors": [ [ 3.7953887314121024, 0, 0 ], [ 0, 3.7953887314121024, 0 ], [ 0, 0, 3.777150732702749 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -16008.008197693945 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.009560616255822, 2.32232283565641, 9.999999292331042 ], [ 2.677320710534311, 0, 9.999999292331042 ], [ 1.3322399057215109, 2.32232283565641, 9.999999292331042 ], [ 5.354641421068622, 3.1013886805243347, 12.187746837510927 ], [ 1.3450808048128, 0.7790658448679246, 12.187746837510927 ], [ 2.677320710534311, 3.1013886805243347, 12.187746837510927 ], [ 4.022401615347104, 0.7790658448679246, 12.187746837510927 ], [ 2.4903999237621157, 1.442731897902335, 14.419570179571707 ], [ 6.500201740000868, 3.7645926335914464, 14.419563479572181 ], [ 5.1762630336919075, 1.4473736975738491, 14.349680584517579 ], [ 3.831582428850786, 3.7699384332131407, 14.349665684518632 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6Ir6", "chemical_formula_reduced": "CuIr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQ5Mg==", "lattice_vectors": [ [ 5.354641621068608, 0, 0 ], [ 2.6644798114430217, 4.64464567131282, 0 ], [ 0, 0, 24.375493275021885 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir" ], "system_name": "star" } ]
[ -48019.19636690041 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3193989520575233, 0.7641910255359834, 9.9999990957512 ], [ 5.328959668313338, 3.0865138611923935, 9.9999990957512 ], [ 3.996719762591827, 0.7641910255359834, 9.9999990957512 ], [ 2.651638857779034, 3.0865138611923935, 9.9999990957512 ], [ 2.6644798301471084, 1.543256928273874, 12.187746637510942 ], [ 6.674040546402924, 3.8655797639302842, 12.187746637510942 ], [ 5.341800640681413, 1.543256928273874, 12.187746637510942 ], [ 3.9967197358686195, 3.8655797639302842, 12.187746637510942 ], [ -0.08209826075299453, -0.058578972548093654, 14.363749457223447 ], [ 2.640273776414982, -0.021470984685958955, 14.54156941192953 ], [ 1.2450226649669327, 2.2718014873118233, 14.27294918474242 ], [ 3.9179032129366043, 2.280247241330853, 14.363745703397484 ], [ 5.20893124176468, 4.56768961938728, 16.803688168078427 ], [ 6.338257638911557, 5.221860108251599, 17.179572217161418 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCu6Ir6S", "chemical_formula_reduced": "Cu6HIr6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ir", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODkxOQ==", "lattice_vectors": [ [ 5.354641621068608, 0, 0 ], [ 2.6644798114430217, 4.64464567131282, 0 ], [ 0, 0, 24.375493275021885 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Ir", "Cu", "Cu", "Ir", "Ir", "Cu", "Ir", "Ir", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -48368.86454987991 ]
[]
[]
[]
[]
34,866
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.807642
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931598563306756, 1.931598563306756 ], [ 1.931598563306756, 0, 1.931598563306756 ], [ 1.931598563306756, 1.931598563306756, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Ru", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczNQ==", "lattice_vectors": [ [ 3.8631967266135403, 0, 0 ], [ 0, 3.8631967266135403, 0 ], [ 0, 0, 3.8631967266135403 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru" ], "system_name": "bulk" } ]
[ -10139.526182346235 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 2.7316929066865594, 0, 9.999999292331042 ], [ 2.7316929066865594, 1.5771435883904361, 12.230417234491277 ], [ 1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ -1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ 0, 1.5771435883904361, 12.230417234491277 ], [ 2.9999997876993126e-7, 3.138712777883024, 14.387140881866628 ], [ 1.3523577042978365, 0.796359743644089, 14.387142581866508 ], [ 4.111026809075374, 0.7963586436441669, 14.387143081866473 ], [ 2.7316926066865803, 3.1542863767809286, 14.409273480300374 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Ru3", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5NQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ -2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru" ], "system_name": "star" } ]
[ -30410.74478187591 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.731692809418259, 3.1542871116913536, 9.999999257350765 ], [ 5.463385616104825, 3.1542871116913536, 9.999999257350765 ], [ 1.3658464060749758, 0.788571779105696, 9.999999257350765 ], [ 4.097539212761542, 0.788571779105696, 9.999999257350765 ], [ 5.463385610641439, 1.5771435534799614, 12.230417134491285 ], [ 4.097539207298157, 3.942858886065619, 12.230417134491285 ], [ 6.829232013984722, 3.942858886065619, 12.230417134491285 ], [ 2.7316928039548736, 1.5771435534799614, 12.230417134491285 ], [ 4.083053837998597, 2.374079134618218, 14.437363349039826 ], [ 2.7562891080343053, -0.01420093965559851, 14.338738268161494 ], [ 1.4023004368262872, 2.3684370738815055, 14.426292717901363 ], [ 0.015869225753577073, -0.032932086961609264, 14.426293574030565 ], [ 5.466910903915554, 1.575107297127453, 16.149658267894168 ], [ 5.519608320384174, 1.544682821104078, 17.535390580020525 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Ru3S", "chemical_formula_reduced": "HIr9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQyMw==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ 2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ru", "Ir", "Ir", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -30760.489704631447 ]
[]
[]
[]
[]
34,955
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.104146
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7943679730181397, 1.7943679730181397 ], [ 1.7943679730181397, 0, 1.7943679730181397 ], [ 1.7943679730181397, 1.7943679730181397, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Ir", "chemical_formula_reduced": "Co3Ir", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc0NQ==", "lattice_vectors": [ [ 3.5887357460362934, 0, 0 ], [ 0, 3.5887357460362934, 0 ], [ 0, 0, 3.5887357460362934 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ir" ], "system_name": "bulk" } ]
[ -14721.227666144587 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.268809810210262, 2.1976430444796127, 9.999999292331042 ], [ 1.268809810210262, 2.1976430444796127, 9.999999292331042 ], [ 2.537619520420531, 0, 9.999999292331042 ], [ 2.537619520420531, 1.4650952963197466, 12.07195694570502 ], [ 1.268809810210262, 3.662738340799359, 12.07195694570502 ], [ -1.268809810210262, 3.662738340799359, 12.07195694570502 ], [ 0, 1.4650952963197466, 12.07195694570502 ], [ 0.000032999997664692443, 2.9531580910141546, 14.164475697623953 ], [ 1.2887300088005713, 0.7210784489715129, 14.164460397625037 ], [ 3.7865365320385447, 0.7210559489731052, 14.164478697623741 ], [ 2.537547720425612, 2.9302198926374197, 14.189314495866189 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Ir3", "chemical_formula_reduced": "Co3Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDMxNQ==", "lattice_vectors": [ [ 5.07523864084109, 0, 0 ], [ -2.53761982042051, 4.3952856889592535, 0 ], [ 0, 0, 24.143914291410013 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir" ], "system_name": "star" } ]
[ -44159.45483877778 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.2688097460812195, 0.7325476162916374, 9.999999432413016 ], [ 2.5376196562914743, 2.9301904607712643, 9.999999432413016 ], [ 3.8064290665017646, 0.7325476162916374, 9.999999432413016 ], [ 5.075238976712019, 2.9301904607712643, 9.999999432413016 ], [ 2.5376194845495808, 1.4650952281879894, 12.071957145705007 ], [ 5.075238804970126, 1.4650952281879894, 12.071957145705007 ], [ 3.806429394759836, 3.662738072667616, 12.071957145705007 ], [ 6.3440487151803815, 3.662738072667616, 12.071957145705007 ], [ 0.003446729275961651, 0.0019439689309413435, 14.145096413874588 ], [ 2.542224089775659, -0.020012434592256028, 14.200561914305359 ], [ 1.253956977210258, 2.2114362882590033, 14.201134245793638 ], [ 3.8043474208856014, 2.196370571898244, 14.138708634326598 ], [ 1.444077284913258, 0.8330471289695405, 15.9639512282657 ], [ 0.2261672831392073, 0.13056379422466693, 16.06826585499874 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Ir3S", "chemical_formula_reduced": "Co9HIr3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ir", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjM4OQ==", "lattice_vectors": [ [ 5.07523864084109, 0, 0 ], [ 2.53761982042051, 4.3952856889592535, 0 ], [ 0, 0, 24.143914291410013 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Co", "Co", "Co", "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -44509.49626534351 ]
[]
[]
[]
[]
34,964
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.54844
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7943679730181397, 1.7943679730181397 ], [ 1.7943679730181397, 0, 1.7943679730181397 ], [ 1.7943679730181397, 1.7943679730181397, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Ir", "chemical_formula_reduced": "Co3Ir", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc0NQ==", "lattice_vectors": [ [ 3.5887357460362934, 0, 0 ], [ 0, 3.5887357460362934, 0 ], [ 0, 0, 3.5887357460362934 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ir" ], "system_name": "bulk" } ]
[ -14721.227666144587 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.268809810210262, 2.1976430444796127, 9.999999292331042 ], [ 1.268809810210262, 2.1976430444796127, 9.999999292331042 ], [ 2.537619520420531, 0, 9.999999292331042 ], [ 2.537619520420531, 1.4650952963197466, 12.07195694570502 ], [ 1.268809810210262, 3.662738340799359, 12.07195694570502 ], [ -1.268809810210262, 3.662738340799359, 12.07195694570502 ], [ 0, 1.4650952963197466, 12.07195694570502 ], [ 0.000032999997664692443, 2.9531580910141546, 14.164475697623953 ], [ 1.2887300088005713, 0.7210784489715129, 14.164460397625037 ], [ 3.7865365320385447, 0.7210559489731052, 14.164478697623741 ], [ 2.537547720425612, 2.9302198926374197, 14.189314495866189 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Ir3", "chemical_formula_reduced": "Co3Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDMxNQ==", "lattice_vectors": [ [ 5.07523864084109, 0, 0 ], [ -2.53761982042051, 4.3952856889592535, 0 ], [ 0, 0, 24.143914291410013 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir" ], "system_name": "star" } ]
[ -44159.45483877778 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.2688097460812195, 0.7325476162916374, 9.999999432413016 ], [ 2.5376196562914743, 2.9301904607712643, 9.999999432413016 ], [ 3.8064290665017646, 0.7325476162916374, 9.999999432413016 ], [ 5.075238976712019, 2.9301904607712643, 9.999999432413016 ], [ 2.5376194845495808, 1.4650952281879894, 12.071957145705007 ], [ 5.075238804970126, 1.4650952281879894, 12.071957145705007 ], [ 3.806429394759836, 3.662738072667616, 12.071957145705007 ], [ 6.3440487151803815, 3.662738072667616, 12.071957145705007 ], [ 0.05384476329559298, 0.031047295981671084, 14.198424815731856 ], [ 2.4838508602506186, 0.03104208317284398, 14.198436404810716 ], [ 1.2688455693861564, 2.135549346942421, 14.198450963591034 ], [ 3.806517834142884, 2.1976067328124063, 14.121828102778872 ], [ 6.344054577082105, 3.6627476807621324, 15.837561241242083 ], [ 6.343937130983958, 3.662741017509028, 17.20865205100865 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Ir3S", "chemical_formula_reduced": "Co9HIr3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ir", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjM3Nw==", "lattice_vectors": [ [ 5.07523864084109, 0, 0 ], [ 2.53761982042051, 4.3952856889592535, 0 ], [ 0, 0, 24.143914291410013 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Co", "Co", "Co", "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -44508.94055976842 ]
[]
[]
[]
[]
34,983
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.605112
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931598563306756, 1.931598563306756 ], [ 1.931598563306756, 0, 1.931598563306756 ], [ 1.931598563306756, 1.931598563306756, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Ru", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczNQ==", "lattice_vectors": [ [ 3.8631967266135403, 0, 0 ], [ 0, 3.8631967266135403, 0 ], [ 0, 0, 3.8631967266135403 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru" ], "system_name": "bulk" } ]
[ -10139.526182346235 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 2.7316929066865594, 0, 9.999999292331042 ], [ 2.7316929066865594, 1.5771435883904361, 12.230417234491277 ], [ 1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ -1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ 0, 1.5771435883904361, 12.230417234491277 ], [ 2.9999997876993126e-7, 3.138712777883024, 14.387140881866628 ], [ 1.3523577042978365, 0.796359743644089, 14.387142581866508 ], [ 4.111026809075374, 0.7963586436441669, 14.387143081866473 ], [ 2.7316926066865803, 3.1542863767809286, 14.409273480300374 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Ru3", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5NQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ -2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru" ], "system_name": "star" } ]
[ -30410.74478187591 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.731692809418259, 3.1542871116913536, 9.999999257350765 ], [ 5.463385616104825, 3.1542871116913536, 9.999999257350765 ], [ 1.3658464060749758, 0.788571779105696, 9.999999257350765 ], [ 4.097539212761542, 0.788571779105696, 9.999999257350765 ], [ 5.463385610641439, 1.5771435534799614, 12.230417134491285 ], [ 4.097539207298157, 3.942858886065619, 12.230417134491285 ], [ 6.829232013984722, 3.942858886065619, 12.230417134491285 ], [ 2.7316928039548736, 1.5771435534799614, 12.230417134491285 ], [ 4.094956454578369, 2.366993178453984, 14.376522723170115 ], [ 2.729190311101439, 0.0010588421371280235, 14.435002609463693 ], [ 1.3659482927532798, 2.408741330711146, 14.40165992396747 ], [ -0.03785770290494869, -0.022179910775007455, 14.401117969723407 ], [ 1.400517288834716, 0.7690014510626185, 16.232151746562955 ], [ 1.8733740703510682, 0.5001887238110332, 17.50757513801823 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Ru3S", "chemical_formula_reduced": "HIr9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQzNw==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ 2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ru", "Ir", "Ir", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -30760.287174383044 ]
[]
[]
[]
[]
34,997
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.949508
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7943679730181397, 1.7943679730181397 ], [ 1.7943679730181397, 0, 1.7943679730181397 ], [ 1.7943679730181397, 1.7943679730181397, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Ir", "chemical_formula_reduced": "Co3Ir", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc0NQ==", "lattice_vectors": [ [ 3.5887357460362934, 0, 0 ], [ 0, 3.5887357460362934, 0 ], [ 0, 0, 3.5887357460362934 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ir" ], "system_name": "bulk" } ]
[ -14721.227666144587 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.268809810210262, 2.1976430444796127, 9.999999292331042 ], [ 1.268809810210262, 2.1976430444796127, 9.999999292331042 ], [ 2.537619520420531, 0, 9.999999292331042 ], [ 2.537619520420531, 1.4650952963197466, 12.07195694570502 ], [ 1.268809810210262, 3.662738340799359, 12.07195694570502 ], [ -1.268809810210262, 3.662738340799359, 12.07195694570502 ], [ 0, 1.4650952963197466, 12.07195694570502 ], [ 0.000032999997664692443, 2.9531580910141546, 14.164475697623953 ], [ 1.2887300088005713, 0.7210784489715129, 14.164460397625037 ], [ 3.7865365320385447, 0.7210559489731052, 14.164478697623741 ], [ 2.537547720425612, 2.9302198926374197, 14.189314495866189 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Ir3", "chemical_formula_reduced": "Co3Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDMxNQ==", "lattice_vectors": [ [ 5.07523864084109, 0, 0 ], [ -2.53761982042051, 4.3952856889592535, 0 ], [ 0, 0, 24.143914291410013 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir" ], "system_name": "star" } ]
[ -44159.45483877778 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.2688097460812195, 0.7325476162916374, 9.999999432413016 ], [ 2.5376196562914743, 2.9301904607712643, 9.999999432413016 ], [ 3.8064290665017646, 0.7325476162916374, 9.999999432413016 ], [ 5.075238976712019, 2.9301904607712643, 9.999999432413016 ], [ 2.5376194845495808, 1.4650952281879894, 12.071957145705007 ], [ 5.075238804970126, 1.4650952281879894, 12.071957145705007 ], [ 3.806429394759836, 3.662738072667616, 12.071957145705007 ], [ 6.3440487151803815, 3.662738072667616, 12.071957145705007 ], [ 0.03078120298814066, 0.021424090473407514, 14.201710681747345 ], [ 2.517731547421388, 0.011526355421011549, 14.102386433090944 ], [ 1.2656867614399876, 2.160343641390552, 14.201746076725696 ], [ 3.8408901342684216, 2.177772988559835, 14.16351278809822 ], [ 2.260930702058551, 3.0899825312282263, 15.99905474128358 ], [ 3.462293939882406, 2.396468976844668, 16.267307125509234 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Ir3S", "chemical_formula_reduced": "Co9HIr3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ir", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjM4Mw==", "lattice_vectors": [ [ 5.07523864084109, 0, 0 ], [ 2.53761982042051, 4.3952856889592535, 0 ], [ 0, 0, 24.143914291410013 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Co", "Co", "Co", "Co", "Co", "Co", "Ir", "Co", "Co", "Co", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -44509.34162794705 ]
[]
[]
[]
[]
35,003
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.672804
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931598563306756, 1.931598563306756 ], [ 1.931598563306756, 0, 1.931598563306756 ], [ 1.931598563306756, 1.931598563306756, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Ru", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczNQ==", "lattice_vectors": [ [ 3.8631967266135403, 0, 0 ], [ 0, 3.8631967266135403, 0 ], [ 0, 0, 3.8631967266135403 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru" ], "system_name": "bulk" } ]
[ -10139.526182346235 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 2.7316929066865594, 0, 9.999999292331042 ], [ 2.7316929066865594, 1.5771435883904361, 12.230417234491277 ], [ 1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ -1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ 0, 1.5771435883904361, 12.230417234491277 ], [ 2.9999997876993126e-7, 3.138712777883024, 14.387140881866628 ], [ 1.3523577042978365, 0.796359743644089, 14.387142581866508 ], [ 4.111026809075374, 0.7963586436441669, 14.387143081866473 ], [ 2.7316926066865803, 3.1542863767809286, 14.409273480300374 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Ru3", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5NQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ -2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru" ], "system_name": "star" } ]
[ -30410.74478187591 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.731692809418259, 3.1542871116913536, 9.999999257350765 ], [ 5.463385616104825, 3.1542871116913536, 9.999999257350765 ], [ 1.3658464060749758, 0.788571779105696, 9.999999257350765 ], [ 4.097539212761542, 0.788571779105696, 9.999999257350765 ], [ 5.463385610641439, 1.5771435534799614, 12.230417134491285 ], [ 4.097539207298157, 3.942858886065619, 12.230417134491285 ], [ 6.829232013984722, 3.942858886065619, 12.230417134491285 ], [ 2.7316928039548736, 1.5771435534799614, 12.230417134491285 ], [ 4.097547798472034, 2.365731684410036, 14.351109750927213 ], [ 2.7184699657050158, 0.007644335954184035, 14.421533275534312 ], [ 1.365852607017647, 2.3504355321097865, 14.421534033820175 ], [ 0.013230672744827294, 0.007642268318983354, 14.421525668214855 ], [ 6.829235122651136, 3.942860911117944, 16.154002145147825 ], [ 6.82923047330998, 3.942849839570187, 17.544068941567485 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Ru3S", "chemical_formula_reduced": "HIr9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQyNQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ 2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ru", "Ir", "Ir", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -30760.354866373942 ]
[]
[]
[]
[]
35,019
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.430641
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.989061459240285, 1.989061459240285 ], [ 1.989061459240285, 0, 1.989061459240285 ], [ 1.989061459240285, 1.989061459240285, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdPt3", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczMw==", "lattice_vectors": [ [ 3.9781227184805843, 0, 0 ], [ 0, 3.9781227184805843, 0 ], [ 0, 0, 3.9781227184805843 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd" ], "system_name": "bulk" } ]
[ -11387.160829046947 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 2.8129577009357014, 0, 9.999999292331042 ], [ 2.8129577009357014, 1.6240618850701736, 12.296769629795723 ], [ 1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ -1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ 0, 1.6240618850701736, 12.296769629795723 ], [ 0.0000015999998867729666, 3.248371470122818, 14.589992067511478 ], [ 1.4066926004527243, 0.8119072425438407, 14.589994867511281 ], [ 4.219221401418778, 0.8119072425438407, 14.589994467511309 ], [ 2.8129569009357582, 3.248124170140319, 14.690301860412866 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt9", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5MQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ -2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd" ], "system_name": "star" } ]
[ -34156.59139749252 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.625915604684346, 3.2481237717644094, 9.999999288012367 ], [ 4.219436704216499, 0.8120309441591488, 9.999999288012367 ], [ 2.8129578037486525, 3.2481237717644094, 9.999999288012367 ], [ 1.4064789032808052, 0.8120309441591488, 9.999999288012367 ], [ 2.8129577981227367, 1.624061883446112, 12.296769629795723 ], [ 5.625915599058431, 1.624061883446112, 12.296769629795723 ], [ 4.2194366985905845, 4.060154711051372, 12.296769629795723 ], [ 7.032394499526279, 4.060154711051372, 12.296769629795723 ], [ -0.060067006360600125, -0.034680782667324495, 14.628490514246442 ], [ 5.686020889774703, 4.837533974108116, 14.628537610874126 ], [ 7.032440015996456, 2.5054704321750862, 14.62853741412581 ], [ 4.219425778688401, 2.4360871709977148, 14.626096800476768 ], [ 1.406469718973585, 0.8120235335647671, 16.181372499234843 ], [ 1.4064656036163223, 0.8120236261362946, 17.566252722006716 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Pt9S", "chemical_formula_reduced": "HPd3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQ2Mw==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ 2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -34505.959319450005 ]
[]
[]
[]
[]
35,129
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.522967
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.989061459240285, 1.989061459240285 ], [ 1.989061459240285, 0, 1.989061459240285 ], [ 1.989061459240285, 1.989061459240285, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdPt3", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczMw==", "lattice_vectors": [ [ 3.9781227184805843, 0, 0 ], [ 0, 3.9781227184805843, 0 ], [ 0, 0, 3.9781227184805843 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd" ], "system_name": "bulk" } ]
[ -11387.160829046947 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 2.8129577009357014, 0, 9.999999292331042 ], [ 2.8129577009357014, 1.6240618850701736, 12.296769629795723 ], [ 1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ -1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ 0, 1.6240618850701736, 12.296769629795723 ], [ 0.0000015999998867729666, 3.248371470122818, 14.589992067511478 ], [ 1.4066926004527243, 0.8119072425438407, 14.589994867511281 ], [ 4.219221401418778, 0.8119072425438407, 14.589994467511309 ], [ 2.8129569009357582, 3.248124170140319, 14.690301860412866 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt9", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5MQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ -2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd" ], "system_name": "star" } ]
[ -34156.59139749252 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.625915604684346, 3.2481237717644094, 9.999999288012367 ], [ 4.219436704216499, 0.8120309441591488, 9.999999288012367 ], [ 2.8129578037486525, 3.2481237717644094, 9.999999288012367 ], [ 1.4064789032808052, 0.8120309441591488, 9.999999288012367 ], [ 2.8129577981227367, 1.624061883446112, 12.296769629795723 ], [ 5.625915599058431, 1.624061883446112, 12.296769629795723 ], [ 4.2194366985905845, 4.060154711051372, 12.296769629795723 ], [ 7.032394499526279, 4.060154711051372, 12.296769629795723 ], [ 0.0383709216341008, 0.022148751356789512, 14.611957409105027 ], [ 5.587543856040653, 4.894356959914709, 14.611947596282862 ], [ 7.032413076299596, 2.3917750907046558, 14.611947301160392 ], [ 4.219456034862508, 2.4361081408847753, 14.652915022110705 ], [ 7.032419827398318, 4.060174326470821, 16.20812397400323 ], [ 7.032377835564266, 4.060141254074593, 17.590878921486443 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Pt9S", "chemical_formula_reduced": "HPd3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQ1OQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ 2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -34506.05164563461 ]
[]
[]
[]
[]
35,151
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.722438
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0183579571670625, 2.0183579571670625 ], [ 2.0183579571670625, 0, 2.0183579571670625 ], [ 2.0183579571670625, 2.0183579571670625, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Co", "chemical_formula_reduced": "Ag3Co", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Co" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU0MA==", "lattice_vectors": [ [ 4.0367157143341394, 0, 0 ], [ 0, 4.0367157143341394, 0 ], [ 0, 0, 4.0367157143341394 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Co" ], "system_name": "bulk" } ]
[ -16183.242437957688 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4271945990018615, 2.471973625066088, 9.999999292331042 ], [ 1.4271945990018615, 2.471973625066088, 9.999999292331042 ], [ 2.8543892980037158, 0, 9.999999292331042 ], [ 2.8543892980037158, 1.6479823833773941, 12.330598327401772 ], [ 1.4271945990018615, 4.119956008443482, 12.330598327401772 ], [ -1.4271945990018615, 4.119956008443482, 12.330598327401772 ], [ 0, 1.6479823833773941, 12.330598327401772 ], [ 3.9999997169324166e-7, 3.280553567845391, 14.755983855764754 ], [ 1.413847899946366, 0.8316968411433922, 14.755983555764775 ], [ 4.294930396061087, 0.8316964411434205, 14.755983155764804 ], [ 2.8543896980036876, 3.2959658667547105, 14.542358670882347 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Co3", "chemical_formula_reduced": "Ag3Co", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Co" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTkyNA==", "lattice_vectors": [ [ 5.7087785960074315, 0, 0 ], [ -2.854388798003751, 4.943947650132147, 0 ], [ 0, 0, 24.66119625480357 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Co", "Ag", "Ag", "Ag", "Co", "Ag", "Ag", "Ag", "Co" ], "system_name": "star" } ]
[ -48547.079524179884 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.4271945685229195, 0.8239912766700069, 9.999999099716861 ], [ 2.8543889675247947, 3.2959651017360803, 9.999999099716861 ], [ 4.281583866526635, 0.8239912766700069, 9.999999099716861 ], [ 5.70877826552851, 3.2959651017360803, 9.999999099716861 ], [ 2.854389128482672, 1.6479825483960664, 12.330598127401785 ], [ 5.708778426486388, 1.6479825483960664, 12.330598127401785 ], [ 4.281583527484547, 4.11995637346214, 12.330598127401785 ], [ 7.135972825488263, 4.11995637346214, 12.330598127401785 ], [ 2.9613797248374167, 0.02107497105192561, 14.652224080184613 ], [ 0.08906015208559805, 0.0514178317611554, 14.830048789969892 ], [ 1.4989402192609722, 2.554092815310559, 14.652223734927867 ], [ 4.317001713760325, 2.492422590764686, 14.660479760887656 ], [ 4.5898612283796805, 2.6499596088799873, 16.78251397163928 ], [ 3.4888027710259304, 2.0142644963706005, 17.256071875104347 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Co3S", "chemical_formula_reduced": "Ag9Co3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Co", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Mzg1Mw==", "lattice_vectors": [ [ 5.7087785960074315, 0, 0 ], [ 2.854388798003751, 4.943947650132147, 0 ], [ 0, 0, 24.66119625480357 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Co", "Ag", "Ag", "Ag", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -48896.73924305843 ]
[]
[]
[]
[]
35,202
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.000211
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.989061459240285, 1.989061459240285 ], [ 1.989061459240285, 0, 1.989061459240285 ], [ 1.989061459240285, 1.989061459240285, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdPt3", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczMw==", "lattice_vectors": [ [ 3.9781227184805843, 0, 0 ], [ 0, 3.9781227184805843, 0 ], [ 0, 0, 3.9781227184805843 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd" ], "system_name": "bulk" } ]
[ -11387.160829046947 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 2.8129577009357014, 0, 9.999999292331042 ], [ 2.8129577009357014, 1.6240618850701736, 12.296769629795723 ], [ 1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ -1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ 0, 1.6240618850701736, 12.296769629795723 ], [ 0.0000015999998867729666, 3.248371470122818, 14.589992067511478 ], [ 1.4066926004527243, 0.8119072425438407, 14.589994867511281 ], [ 4.219221401418778, 0.8119072425438407, 14.589994467511309 ], [ 2.8129569009357582, 3.248124170140319, 14.690301860412866 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt9", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5MQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ -2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd" ], "system_name": "star" } ]
[ -34156.59139749252 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.625915604684346, 3.2481237717644094, 9.999999288012367 ], [ 4.219436704216499, 0.8120309441591488, 9.999999288012367 ], [ 2.8129578037486525, 3.2481237717644094, 9.999999288012367 ], [ 1.4064789032808052, 0.8120309441591488, 9.999999288012367 ], [ 2.8129577981227367, 1.624061883446112, 12.296769629795723 ], [ 5.625915599058431, 1.624061883446112, 12.296769629795723 ], [ 4.2194366985905845, 4.060154711051372, 12.296769629795723 ], [ 7.032394499526279, 4.060154711051372, 12.296769629795723 ], [ 0.01979958576415068, 0.011434683551968885, 14.529446724321117 ], [ 5.68585423046387, 4.887035930922033, 14.657715115322773 ], [ 7.0752268819380175, 2.4805831616827017, 14.657729822259249 ], [ 4.282286620362806, 2.4723868932589244, 14.649529204967296 ], [ 2.2794436927092203, 1.3160250003202554, 16.505904637809202 ], [ 1.1444488376903468, 0.660742373602278, 16.902396193393077 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Pt9S", "chemical_formula_reduced": "HPd3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQ2MQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ 2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -34506.52888895306 ]
[]
[]
[]
[]
35,207
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.673748
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.989061459240285, 1.989061459240285 ], [ 1.989061459240285, 0, 1.989061459240285 ], [ 1.989061459240285, 1.989061459240285, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdPt3", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczMw==", "lattice_vectors": [ [ 3.9781227184805843, 0, 0 ], [ 0, 3.9781227184805843, 0 ], [ 0, 0, 3.9781227184805843 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd" ], "system_name": "bulk" } ]
[ -11387.160829046947 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 2.8129577009357014, 0, 9.999999292331042 ], [ 2.8129577009357014, 1.6240618850701736, 12.296769629795723 ], [ 1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ -1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ 0, 1.6240618850701736, 12.296769629795723 ], [ 0.0000015999998867729666, 3.248371470122818, 14.589992067511478 ], [ 1.4066926004527243, 0.8119072425438407, 14.589994867511281 ], [ 4.219221401418778, 0.8119072425438407, 14.589994467511309 ], [ 2.8129569009357582, 3.248124170140319, 14.690301860412866 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt9", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5MQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ -2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd" ], "system_name": "star" } ]
[ -34156.59139749252 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.625915604684346, 3.2481237717644094, 9.999999288012367 ], [ 4.219436704216499, 0.8120309441591488, 9.999999288012367 ], [ 2.8129578037486525, 3.2481237717644094, 9.999999288012367 ], [ 1.4064789032808052, 0.8120309441591488, 9.999999288012367 ], [ 2.8129577981227367, 1.624061883446112, 12.296769629795723 ], [ 5.625915599058431, 1.624061883446112, 12.296769629795723 ], [ 4.2194366985905845, 4.060154711051372, 12.296769629795723 ], [ 7.032394499526279, 4.060154711051372, 12.296769629795723 ], [ 0.02146957692549458, 0.012413028175906468, 14.658098307257976 ], [ 5.656752798037951, 4.899632684346812, 14.563378282876341 ], [ 7.071579904652768, 2.449079063551317, 14.563384824757785 ], [ 4.274328382994655, 2.467770541200283, 14.701105570419088 ], [ 0.08428363629871229, 0.04873492375403249, 16.931788153504073 ], [ 1.7568402770421385, 4.262475294733138, 17.25527713251719 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Pt9S", "chemical_formula_reduced": "HPd3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQ3NQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ 2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -34506.20242663374 ]
[]
[]
[]
[]
35,208
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.128098
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.989061459240285, 1.989061459240285 ], [ 1.989061459240285, 0, 1.989061459240285 ], [ 1.989061459240285, 1.989061459240285, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdPt3", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczMw==", "lattice_vectors": [ [ 3.9781227184805843, 0, 0 ], [ 0, 3.9781227184805843, 0 ], [ 0, 0, 3.9781227184805843 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd" ], "system_name": "bulk" } ]
[ -11387.160829046947 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 2.8129577009357014, 0, 9.999999292331042 ], [ 2.8129577009357014, 1.6240618850701736, 12.296769629795723 ], [ 1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ -1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ 0, 1.6240618850701736, 12.296769629795723 ], [ 0.0000015999998867729666, 3.248371470122818, 14.589992067511478 ], [ 1.4066926004527243, 0.8119072425438407, 14.589994867511281 ], [ 4.219221401418778, 0.8119072425438407, 14.589994467511309 ], [ 2.8129569009357582, 3.248124170140319, 14.690301860412866 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt9", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5MQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ -2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd" ], "system_name": "star" } ]
[ -34156.59139749252 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.625915604684346, 3.2481237717644094, 9.999999288012367 ], [ 4.219436704216499, 0.8120309441591488, 9.999999288012367 ], [ 2.8129578037486525, 3.2481237717644094, 9.999999288012367 ], [ 1.4064789032808052, 0.8120309441591488, 9.999999288012367 ], [ 2.8129577981227367, 1.624061883446112, 12.296769629795723 ], [ 5.625915599058431, 1.624061883446112, 12.296769629795723 ], [ 4.2194366985905845, 4.060154711051372, 12.296769629795723 ], [ 7.032394499526279, 4.060154711051372, 12.296769629795723 ], [ -0.0879167260112998, 0.08722915151713329, 14.65620622790858 ], [ 5.527841639673593, 4.9287563348829595, 14.54261484304688 ], [ 6.912835247220713, 2.468621522019008, 14.656187020354418 ], [ 4.142269491095556, 2.4806940769891423, 14.657318470721595 ], [ 2.186672932342542, 3.6097490599787787, 16.491809465621046 ], [ 1.06125693281784, 4.259463416749171, 16.92695815454826 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Pt9S", "chemical_formula_reduced": "HPd3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQ2NQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ 2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -34506.65677606255 ]
[]
[]
[]
[]
35,228
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.914586
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.989061459240285, 1.989061459240285 ], [ 1.989061459240285, 0, 1.989061459240285 ], [ 1.989061459240285, 1.989061459240285, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdPt3", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczMw==", "lattice_vectors": [ [ 3.9781227184805843, 0, 0 ], [ 0, 3.9781227184805843, 0 ], [ 0, 0, 3.9781227184805843 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd" ], "system_name": "bulk" } ]
[ -11387.160829046947 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 2.8129577009357014, 0, 9.999999292331042 ], [ 2.8129577009357014, 1.6240618850701736, 12.296769629795723 ], [ 1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ -1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ 0, 1.6240618850701736, 12.296769629795723 ], [ 0.0000015999998867729666, 3.248371470122818, 14.589992067511478 ], [ 1.4066926004527243, 0.8119072425438407, 14.589994867511281 ], [ 4.219221401418778, 0.8119072425438407, 14.589994467511309 ], [ 2.8129569009357582, 3.248124170140319, 14.690301860412866 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt9", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5MQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ -2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd" ], "system_name": "star" } ]
[ -34156.59139749252 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.625915604684346, 3.2481237717644094, 9.999999288012367 ], [ 4.219436704216499, 0.8120309441591488, 9.999999288012367 ], [ 2.8129578037486525, 3.2481237717644094, 9.999999288012367 ], [ 1.4064789032808052, 0.8120309441591488, 9.999999288012367 ], [ 2.8129577981227367, 1.624061883446112, 12.296769629795723 ], [ 5.625915599058431, 1.624061883446112, 12.296769629795723 ], [ 4.2194366985905845, 4.060154711051372, 12.296769629795723 ], [ 7.032394499526279, 4.060154711051372, 12.296769629795723 ], [ 0.003891890269146988, 0.002254584423206048, 14.57665080117626 ], [ 5.622043076003743, 4.874433623205608, 14.576643964172344 ], [ 7.032402929960808, 2.431657131318529, 14.576703111634265 ], [ 4.219440096643607, 2.436179810735763, 14.678772349572228 ], [ 4.219470063083061, 2.4359104714405575, 17.041473567867023 ], [ 4.219424661944154, 2.436159196518256, 18.398713529955206 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Pt9S", "chemical_formula_reduced": "HPd3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQ3Mw==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ 2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -34504.6140918989 ]
[]
[]
[]
[]
35,229
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.016661
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0183579571670625, 2.0183579571670625 ], [ 2.0183579571670625, 0, 2.0183579571670625 ], [ 2.0183579571670625, 2.0183579571670625, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Co", "chemical_formula_reduced": "Ag3Co", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Co" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU0MA==", "lattice_vectors": [ [ 4.0367157143341394, 0, 0 ], [ 0, 4.0367157143341394, 0 ], [ 0, 0, 4.0367157143341394 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Co" ], "system_name": "bulk" } ]
[ -16183.242437957688 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4271945990018615, 2.471973625066088, 9.999999292331042 ], [ 1.4271945990018615, 2.471973625066088, 9.999999292331042 ], [ 2.8543892980037158, 0, 9.999999292331042 ], [ 2.8543892980037158, 1.6479823833773941, 12.330598327401772 ], [ 1.4271945990018615, 4.119956008443482, 12.330598327401772 ], [ -1.4271945990018615, 4.119956008443482, 12.330598327401772 ], [ 0, 1.6479823833773941, 12.330598327401772 ], [ 3.9999997169324166e-7, 3.280553567845391, 14.755983855764754 ], [ 1.413847899946366, 0.8316968411433922, 14.755983555764775 ], [ 4.294930396061087, 0.8316964411434205, 14.755983155764804 ], [ 2.8543896980036876, 3.2959658667547105, 14.542358670882347 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Co3", "chemical_formula_reduced": "Ag3Co", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Co" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTkyNA==", "lattice_vectors": [ [ 5.7087785960074315, 0, 0 ], [ -2.854388798003751, 4.943947650132147, 0 ], [ 0, 0, 24.66119625480357 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Co", "Ag", "Ag", "Ag", "Co", "Ag", "Ag", "Ag", "Co" ], "system_name": "star" } ]
[ -48547.079524179884 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.4271945685229195, 0.8239912766700069, 9.999999099716861 ], [ 2.8543889675247947, 3.2959651017360803, 9.999999099716861 ], [ 4.281583866526635, 0.8239912766700069, 9.999999099716861 ], [ 5.70877826552851, 3.2959651017360803, 9.999999099716861 ], [ 2.854389128482672, 1.6479825483960664, 12.330598127401785 ], [ 5.708778426486388, 1.6479825483960664, 12.330598127401785 ], [ 4.281583527484547, 4.11995637346214, 12.330598127401785 ], [ 7.135972825488263, 4.11995637346214, 12.330598127401785 ], [ 2.8626467926842833, -0.004766860389252064, 14.730138244391705 ], [ -0.00951246575341428, -0.006539661137636449, 14.725248816977443 ], [ 1.4281016597675935, 2.4834820893207734, 14.725248323753517 ], [ 4.299573129807953, 2.4615880099661216, 14.56494576382522 ], [ 3.4234679607916436, -0.3285600476395757, 17.116575966456228 ], [ 2.3373615602968734, 0.2985064177557739, 17.615941441884008 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Co3S", "chemical_formula_reduced": "Ag9Co3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Co", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Mzg2Mw==", "lattice_vectors": [ [ 5.7087785960074315, 0, 0 ], [ 2.854388798003751, 4.943947650132147, 0 ], [ 0, 0, 24.66119625480357 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Co", "Ag", "Ag", "Ag", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -48896.03346588499 ]
[]
[]
[]
[]
35,245
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.879832
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.989061459240285, 1.989061459240285 ], [ 1.989061459240285, 0, 1.989061459240285 ], [ 1.989061459240285, 1.989061459240285, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdPt3", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczMw==", "lattice_vectors": [ [ 3.9781227184805843, 0, 0 ], [ 0, 3.9781227184805843, 0 ], [ 0, 0, 3.9781227184805843 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd" ], "system_name": "bulk" } ]
[ -11387.160829046947 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 1.4064788004678543, 2.4360928276052607, 9.999999292331042 ], [ 2.8129577009357014, 0, 9.999999292331042 ], [ 2.8129577009357014, 1.6240618850701736, 12.296769629795723 ], [ 1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ -1.4064788004678543, 4.060154712675434, 12.296769629795723 ], [ 0, 1.6240618850701736, 12.296769629795723 ], [ 0.0000015999998867729666, 3.248371470122818, 14.589992067511478 ], [ 1.4066926004527243, 0.8119072425438407, 14.589994867511281 ], [ 4.219221401418778, 0.8119072425438407, 14.589994467511309 ], [ 2.8129569009357582, 3.248124170140319, 14.690301860412866 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt9", "chemical_formula_reduced": "PdPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5MQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ -2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd" ], "system_name": "star" } ]
[ -34156.59139749252 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.625915604684346, 3.2481237717644094, 9.999999288012367 ], [ 4.219436704216499, 0.8120309441591488, 9.999999288012367 ], [ 2.8129578037486525, 3.2481237717644094, 9.999999288012367 ], [ 1.4064789032808052, 0.8120309441591488, 9.999999288012367 ], [ 2.8129577981227367, 1.624061883446112, 12.296769629795723 ], [ 5.625915599058431, 1.624061883446112, 12.296769629795723 ], [ 4.2194366985905845, 4.060154711051372, 12.296769629795723 ], [ 7.032394499526279, 4.060154711051372, 12.296769629795723 ], [ 0.03375405056387646, -0.07447262938034883, 14.546184914986421 ], [ 5.588377760193698, 4.8136167996293535, 14.637792626974756 ], [ 7.033622423117373, 2.3969808554229357, 14.555194684313555 ], [ 4.22543402588866, 2.3817773949732777, 14.820236772966707 ], [ 3.654745062872085, 0.7794948488953913, 16.613068279843553 ], [ 2.6104830731207196, 1.502161021271344, 17.1069460454002 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Pt9S", "chemical_formula_reduced": "HPd3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQ2OQ==", "lattice_vectors": [ [ 5.625915601871389, 0, 0 ], [ 2.8129578009356946, 4.872185655210521, 0 ], [ 0, 0, 24.593539259591445 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "Pt", "Pt", "Pt", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -34506.40851041677 ]
[]
[]
[]
[]
35,250
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.00044
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0196235570775, 2.0196235570775 ], [ 2.0196235570775, 0, 2.0196235570775 ], [ 2.0196235570775, 2.0196235570775, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Ni", "chemical_formula_reduced": "Ag3Ni", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc3MA==", "lattice_vectors": [ [ 4.039246714155028, 0, 0 ], [ 0, 4.039246714155028, 0 ], [ 0, 0, 4.039246714155028 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni" ], "system_name": "bulk" } ]
[ -16795.19676054903 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4280894989385322, 2.473523624956399, 9.999999292331042 ], [ 1.4280894989385322, 2.473523624956399, 9.999999292331042 ], [ 2.8561789978770644, 0, 9.999999292331042 ], [ 2.8561789978770644, 1.6490157833042636, 12.332059727298352 ], [ 1.4280894989385322, 4.122539308260669, 12.332059727298352 ], [ -1.4280894989385322, 4.122539308260669, 12.332059727298352 ], [ 0, 1.6490157833042636, 12.332059727298352 ], [ 1.9999998584662083e-7, 3.280751167831408, 14.729185057661223 ], [ 1.4131245999975517, 0.8331480410406952, 14.729185257661209 ], [ 4.299233895756541, 0.8331481410406881, 14.729185257661209 ], [ 2.85617919787705, 3.298032066608492, 14.508311173291784 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Ni3", "chemical_formula_reduced": "Ag3Ni", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM2MQ==", "lattice_vectors": [ [ 5.712357595754157, 0, 0 ], [ -2.8561787978770785, 4.947047649912769, 0 ], [ 0, 0, 24.66411925459672 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni", "Ag", "Ag", "Ag", "Ni", "Ag", "Ag", "Ag", "Ni" ], "system_name": "star" } ]
[ -50381.35370877546 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.712357598610335, 3.2980317682575286, 9.999999226791813 ], [ 4.284268199671796, 0.8245079433011441, 9.999999226791813 ], [ 2.8561788007332574, 3.2980317682575286, 9.999999226791813 ], [ 1.428089401794718, 0.8245079433011441, 9.999999226791813 ], [ 7.140446991836518, 4.122539706611625, 12.33205962729836 ], [ 2.8561787950208997, 1.6490158816552407, 12.33205962729836 ], [ 5.712357592897979, 1.6490158816552407, 12.33205962729836 ], [ 4.28426819395944, 4.122539706611625, 12.33205962729836 ], [ 2.9065687295299307, -0.029092533507987565, 14.697863329990671 ], [ -0.05039005732471881, -0.029092642343035862, 14.697863280662432 ], [ 1.428089376089109, 2.531709317418458, 14.697863157341835 ], [ 4.284268099705539, 2.473523943685528, 14.457154992674921 ], [ 1.4280893246778905, 0.8245081758123837, 16.65633412104123 ], [ 1.4280893675205726, 0.8245081906535265, 18.01416753306687 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Ni3S", "chemical_formula_reduced": "Ag9HNi3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ni", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjMwOQ==", "lattice_vectors": [ [ 5.712357595754157, 0, 0 ], [ 2.8561787978770785, 4.947047649912769, 0 ], [ 0, 0, 24.66411925459672 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni", "Ni", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -50730.29054975849 ]
[]
[]
[]
[]
35,351
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.173363
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0196235570775, 2.0196235570775 ], [ 2.0196235570775, 0, 2.0196235570775 ], [ 2.0196235570775, 2.0196235570775, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Ni", "chemical_formula_reduced": "Ag3Ni", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc3MA==", "lattice_vectors": [ [ 4.039246714155028, 0, 0 ], [ 0, 4.039246714155028, 0 ], [ 0, 0, 4.039246714155028 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni" ], "system_name": "bulk" } ]
[ -16795.19676054903 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4280894989385322, 2.473523624956399, 9.999999292331042 ], [ 1.4280894989385322, 2.473523624956399, 9.999999292331042 ], [ 2.8561789978770644, 0, 9.999999292331042 ], [ 2.8561789978770644, 1.6490157833042636, 12.332059727298352 ], [ 1.4280894989385322, 4.122539308260669, 12.332059727298352 ], [ -1.4280894989385322, 4.122539308260669, 12.332059727298352 ], [ 0, 1.6490157833042636, 12.332059727298352 ], [ 1.9999998584662083e-7, 3.280751167831408, 14.729185057661223 ], [ 1.4131245999975517, 0.8331480410406952, 14.729185257661209 ], [ 4.299233895756541, 0.8331481410406881, 14.729185257661209 ], [ 2.85617919787705, 3.298032066608492, 14.508311173291784 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Ni3", "chemical_formula_reduced": "Ag3Ni", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM2MQ==", "lattice_vectors": [ [ 5.712357595754157, 0, 0 ], [ -2.8561787978770785, 4.947047649912769, 0 ], [ 0, 0, 24.66411925459672 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni", "Ag", "Ag", "Ag", "Ni", "Ag", "Ag", "Ag", "Ni" ], "system_name": "star" } ]
[ -50381.35370877546 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.712357598610335, 3.2980317682575286, 9.999999226791813 ], [ 4.284268199671796, 0.8245079433011441, 9.999999226791813 ], [ 2.8561788007332574, 3.2980317682575286, 9.999999226791813 ], [ 1.428089401794718, 0.8245079433011441, 9.999999226791813 ], [ 7.140446991836518, 4.122539706611625, 12.33205962729836 ], [ 2.8561787950208997, 1.6490158816552407, 12.33205962729836 ], [ 5.712357592897979, 1.6490158816552407, 12.33205962729836 ], [ 4.28426819395944, 4.122539706611625, 12.33205962729836 ], [ 2.8433430903729153, 0.007411053355190722, 14.724214622986999 ], [ 0.012836601488126495, 0.007411038514047772, 14.724214721643476 ], [ 1.4280896817002402, 2.4587019111808615, 14.724214376345804 ], [ 4.284268556694147, 2.4735238348504804, 14.471548627374233 ], [ 7.140447334577973, 4.122539607670673, 16.770592725274167 ], [ 7.1404470232544845, 4.12253994901696, 18.130332155771683 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Ni3S", "chemical_formula_reduced": "Ag9HNi3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ni", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjMwNQ==", "lattice_vectors": [ [ 5.712357595754157, 0, 0 ], [ 2.8561787978770785, 4.947047649912769, 0 ], [ 0, 0, 24.66411925459672 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni", "Ni", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -50730.11762712841 ]
[]
[]
[]
[]
35,374
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.098174
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931598563306756, 1.931598563306756 ], [ 1.931598563306756, 0, 1.931598563306756 ], [ 1.931598563306756, 1.931598563306756, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Ru", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczNQ==", "lattice_vectors": [ [ 3.8631967266135403, 0, 0 ], [ 0, 3.8631967266135403, 0 ], [ 0, 0, 3.8631967266135403 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru" ], "system_name": "bulk" } ]
[ -10139.526182346235 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 2.7316929066865594, 0, 9.999999292331042 ], [ 2.7316929066865594, 1.5771435883904361, 12.230417234491277 ], [ 1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ -1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ 0, 1.5771435883904361, 12.230417234491277 ], [ 2.9999997876993126e-7, 3.138712777883024, 14.387140881866628 ], [ 1.3523577042978365, 0.796359743644089, 14.387142581866508 ], [ 4.111026809075374, 0.7963586436441669, 14.387143081866473 ], [ 2.7316926066865803, 3.1542863767809286, 14.409273480300374 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Ru3", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5NQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ -2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru" ], "system_name": "star" } ]
[ -30410.74478187591 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.731692809418259, 3.1542871116913536, 9.999999257350765 ], [ 5.463385616104825, 3.1542871116913536, 9.999999257350765 ], [ 1.3658464060749758, 0.788571779105696, 9.999999257350765 ], [ 4.097539212761542, 0.788571779105696, 9.999999257350765 ], [ 5.463385610641439, 1.5771435534799614, 12.230417134491285 ], [ 4.097539207298157, 3.942858886065619, 12.230417134491285 ], [ 6.829232013984722, 3.942858886065619, 12.230417134491285 ], [ 2.7316928039548736, 1.5771435534799614, 12.230417134491285 ], [ 4.073464361521979, 2.3796155614339005, 14.380466372253464 ], [ 2.7736207373368638, -0.024206401454622987, 14.348200868515944 ], [ 1.3713783790313394, 2.3634321002838576, 14.449446316265343 ], [ 0.004743901435176797, -0.003649418712075948, 14.449445142145299 ], [ 0.6071546480464973, 1.2266020611933637, 16.416666326035806 ], [ 1.7212204883266304, 0.5833959426431451, 16.888527071068243 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Ru3S", "chemical_formula_reduced": "HIr9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQzNQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ 2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ru", "Ir", "Ir", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -30760.780236903443 ]
[]
[]
[]
[]
35,448
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.101081
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7893116733759582, 1.7893116733759582 ], [ 1.7893116733759582, 0, 1.7893116733759582 ], [ 1.7893116733759582, 1.7893116733759582, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5OQ==", "lattice_vectors": [ [ 3.578623746751888, 0, 0 ], [ 0, 3.578623746751888, 0 ], [ 0, 0, 3.578623746751888 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os" ], "system_name": "bulk" } ]
[ -14945.05765588198 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 2.530468820926564, 0, 9.999999292331042 ], [ 2.530468820926564, 1.4609667966119078, 12.066118346118198 ], [ 1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ -1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ 0, 1.4609667966119078, 12.066118346118198 ], [ -0.00009769999308607429, 2.9328730924496607, 14.130229400047458 ], [ 1.274764009788902, 0.7249645486965056, 14.130148800053162 ], [ 3.7861886320631646, 0.7250830486881198, 14.130188000050387 ], [ 2.5303966209316733, 2.9219625932217634, 14.115680301077052 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Os3", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ -2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os" ], "system_name": "star" } ]
[ -44829.49905301528 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.060937644383596, 2.921933794684768, 9.999999089669776 ], [ 1.2652344129937507, 0.7304834497669171, 9.999999089669776 ], [ 3.7957032339203147, 0.7304834497669171, 9.999999089669776 ], [ 2.5304688234570327, 2.921933794684768, 9.999999089669776 ], [ 2.5304688183960953, 1.4609668951509338, 12.066118146118214 ], [ 5.060937639322659, 1.4609668951509338, 12.066118146118214 ], [ 3.7957032288593773, 3.6524172400687847, 12.066118146118214 ], [ 6.32617204978594, 3.6524172400687847, 12.066118146118214 ], [ 0.11934341289976655, 0.06821968268706648, 14.126944979015526 ], [ 5.184868015340838, 4.417998178403583, 14.137352464429043 ], [ 6.420933104392781, 2.2776051464991705, 14.136917891117895 ], [ 3.9758149521772634, 2.2965786359274554, 14.232877556832706 ], [ 2.18421969097779, 1.258023371397445, 15.893412319902254 ], [ 3.6549319274465075, 2.1071450178551245, 15.933061632394871 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Os3S", "chemical_formula_reduced": "Co9HOs3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjA5OQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ 2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Co", "Co", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -45179.53741476283 ]
[]
[]
[]
[]
35,472
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.203599
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0937079518347774, 2.0937079518347774, 0 ], [ 2.0937079518347774, 0, 2.1154220502981373 ], [ 0, 2.0937079518347774, 2.1154220502981373 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Au2", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE1Ng==", "lattice_vectors": [ [ 4.1874157036695685, 0, 0 ], [ 0, 4.1874157036695685, 0 ], [ 0, 0, 4.230843700596304 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au" ], "system_name": "bulk" } ]
[ -11249.285666001992 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.960941990463312, 0, 9.999999292331042 ], [ 1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ -1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ 2.960941990463312, 1.6977512798554035, 12.425863620660142 ], [ 0, 1.6977512798554035, 12.425863620660142 ], [ -1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 0.000002699999808929381, 3.3995690594230337, 14.893014346067531 ], [ 2.960942990463241, 3.399580259422241, 14.893018846067214 ], [ 4.441430685693715, 0.832506741086078, 14.867153347897634 ], [ 1.4804672952319178, 0.832510841085788, 14.867155147897506 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Au6", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTczMg==", "lattice_vectors": [ [ 5.921883580926653, 0, 0 ], [ -2.9609417904633264, 5.163993634560175, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au" ], "system_name": "star" } ]
[ -33744.75300782961 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.472819983059079, 4.257630707488449, 9.999999270220524 ], [ -1.5035038063157113, 4.257630707488449, 9.999999270220524 ], [ -0.03068391054261077, 1.6889773892640836, 9.999999270220524 ], [ 2.9456398788321794, 1.6889773892640836, 9.999999270220524 ], [ 4.449143733240023, 0.8444886920633884, 12.425863620660142 ], [ 1.4728199438652332, 0.8444886920633884, 12.425863620660142 ], [ 4.809213272061186e-8, 3.413142010287754, 12.425863620660142 ], [ 2.9763238374669223, 3.413142010287754, 12.425863620660142 ], [ 0.04918948152614085, 0.044179835298664975, 14.96453212314838 ], [ 3.084324544852879, 0.06192479623196809, 14.796828194413049 ], [ -1.4098743466259538, 2.5888192143608686, 14.96457166224642 ], [ 1.5192336592809828, 2.577667102878706, 14.744431409138903 ], [ -1.9948830557992605, 3.9758648041633857, 17.051655104832093 ], [ -0.83101672433805, 4.643239455763236, 17.237954313624012 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Au6S", "chemical_formula_reduced": "Ag6Au6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODAxOQ==", "lattice_vectors": [ [ 5.95264757874958, 0, 0 ], [ -2.945639791546201, 5.137306636448731, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Au", "Au", "Ag", "Au", "Ag", "Ag", "Au", "Ag", "Au", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -34093.89388779622 ]
[]
[]
[]
[]
35,489
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.203028
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931598563306756, 1.931598563306756 ], [ 1.931598563306756, 0, 1.931598563306756 ], [ 1.931598563306756, 1.931598563306756, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Ru", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczNQ==", "lattice_vectors": [ [ 3.8631967266135403, 0, 0 ], [ 0, 3.8631967266135403, 0 ], [ 0, 0, 3.8631967266135403 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru" ], "system_name": "bulk" } ]
[ -10139.526182346235 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 2.7316929066865594, 0, 9.999999292331042 ], [ 2.7316929066865594, 1.5771435883904361, 12.230417234491277 ], [ 1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ -1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ 0, 1.5771435883904361, 12.230417234491277 ], [ 2.9999997876993126e-7, 3.138712777883024, 14.387140881866628 ], [ 1.3523577042978365, 0.796359743644089, 14.387142581866508 ], [ 4.111026809075374, 0.7963586436441669, 14.387143081866473 ], [ 2.7316926066865803, 3.1542863767809286, 14.409273480300374 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Ru3", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5NQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ -2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru" ], "system_name": "star" } ]
[ -30410.74478187591 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.731692809418259, 3.1542871116913536, 9.999999257350765 ], [ 5.463385616104825, 3.1542871116913536, 9.999999257350765 ], [ 1.3658464060749758, 0.788571779105696, 9.999999257350765 ], [ 4.097539212761542, 0.788571779105696, 9.999999257350765 ], [ 5.463385610641439, 1.5771435534799614, 12.230417134491285 ], [ 4.097539207298157, 3.942858886065619, 12.230417134491285 ], [ 6.829232013984722, 3.942858886065619, 12.230417134491285 ], [ 2.7316928039548736, 1.5771435534799614, 12.230417134491285 ], [ 4.118930091136059, 2.3533600719868053, 14.374817460569888 ], [ 2.711758791988019, 0.011505675445753006, 14.363165933539205 ], [ 1.351686591729039, 2.386967206355706, 14.449817436042872 ], [ -0.02548742324836505, 0.0016294337496250233, 14.449819759822129 ], [ 2.173956287161974, 3.4762871805821467, 16.411495623662187 ], [ 1.0563506018801456, 4.121547113824072, 16.869905086860935 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Ru3S", "chemical_formula_reduced": "HIr9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQzMw==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ 2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ru", "Ir", "Ir", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -30760.885090664946 ]
[]
[]
[]
[]
35,491
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.947688
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.933637963162434, 1.933637963162434, 0 ], [ 1.933637963162434, 0, 1.8219044710694672 ], [ 0, 1.933637963162434, 1.8219044710694672 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ni2Pt2", "chemical_formula_reduced": "NiPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM1Nw==", "lattice_vectors": [ [ 3.8672757263248823, 0, 0 ], [ 0, 3.8672757263248823, 0 ], [ 0, 0, 3.6438087421389485 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -15152.584284166225 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.9062286235683064, 2.3446438340768228, 9.999999292331042 ], [ 2.656779511987948, 0, 9.999999292331042 ], [ 1.2494490115803658, 2.3446438340768228, 9.999999292331042 ], [ 5.313559123975889, 3.1893687742982566, 12.187188037550474 ], [ 1.4073305004075822, 0.8447249402214339, 12.187188037550474 ], [ 2.656779511987948, 3.1893687742982566, 12.187188037550474 ], [ 4.064110112395523, 0.8447249402214339, 12.187188037550474 ], [ 2.7980534019904324, 1.6794816811482864, 14.353072984277507 ], [ 6.704209225563891, 4.0240820152281875, 14.353063384278187 ], [ 5.490929811423915, 1.7011381796157232, 14.370312583057514 ], [ 4.083590611016948, 4.0457964136915265, 14.370312283057535 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ni6Pt6", "chemical_formula_reduced": "NiPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA5MA==", "lattice_vectors": [ [ 5.313558623975924, 0, 0 ], [ 2.4988978231607457, 4.6892876681536455, 0 ], [ 0, 0, 24.374376275100932 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt" ], "system_name": "star" } ]
[ -45451.87436812638 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.0915674225450693, 0.6551938802007518, 9.999999403829186 ], [ 2.341016334125442, 2.9998377142775743, 9.999999403829186 ], [ 3.7483467345330315, 0.6551938802007518, 9.999999403829186 ], [ 4.9977956461134045, 2.9998377142775743, 9.999999403829186 ], [ 2.4988978269629305, 1.4999188594834312, 12.187188137550466 ], [ 5.155677138950892, 1.4999188594834312, 12.187188137550466 ], [ 3.748346738543303, 3.8445626935602535, 12.187188137550466 ], [ 6.4051260505312655, 3.8445626935602535, 12.187188137550466 ], [ 2.726762379356333, 0.04204635719786962, 14.325455304393754 ], [ 0.02231116409402306, 0.003504178063644179, 14.427673151203594 ], [ 6.561958176510146, 2.3440393145570826, 14.32500335470886 ], [ 3.91981368573792, 2.36272862999429, 14.427692626330238 ], [ 3.0625718398021826, 3.4329172473236302, 16.184356191293755 ], [ 4.182334609370424, 4.105053692683777, 16.612714209882522 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HNi6Pt6S", "chemical_formula_reduced": "HNi6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjQ5OA==", "lattice_vectors": [ [ 5.313558623975924, 0, 0 ], [ 2.4988978231607457, 4.6892876681536455, 0 ], [ 0, 0, 24.374376275100932 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt", "Ni", "Pt", "Ni", "Pt", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -45801.75933685406 ]
[]
[]
[]
[]
35,494
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.385028
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7893116733759582, 1.7893116733759582 ], [ 1.7893116733759582, 0, 1.7893116733759582 ], [ 1.7893116733759582, 1.7893116733759582, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5OQ==", "lattice_vectors": [ [ 3.578623746751888, 0, 0 ], [ 0, 3.578623746751888, 0 ], [ 0, 0, 3.578623746751888 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os" ], "system_name": "bulk" } ]
[ -14945.05765588198 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 2.530468820926564, 0, 9.999999292331042 ], [ 2.530468820926564, 1.4609667966119078, 12.066118346118198 ], [ 1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ -1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ 0, 1.4609667966119078, 12.066118346118198 ], [ -0.00009769999308607429, 2.9328730924496607, 14.130229400047458 ], [ 1.274764009788902, 0.7249645486965056, 14.130148800053162 ], [ 3.7861886320631646, 0.7250830486881198, 14.130188000050387 ], [ 2.5303966209316733, 2.9219625932217634, 14.115680301077052 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Os3", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ -2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os" ], "system_name": "star" } ]
[ -44829.49905301528 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.060937644383596, 2.921933794684768, 9.999999089669776 ], [ 1.2652344129937507, 0.7304834497669171, 9.999999089669776 ], [ 3.7957032339203147, 0.7304834497669171, 9.999999089669776 ], [ 2.5304688234570327, 2.921933794684768, 9.999999089669776 ], [ 2.5304688183960953, 1.4609668951509338, 12.066118146118214 ], [ 5.060937639322659, 1.4609668951509338, 12.066118146118214 ], [ 3.7957032288593773, 3.6524172400687847, 12.066118146118214 ], [ 6.32617204978594, 3.6524172400687847, 12.066118146118214 ], [ 0.025139134817125337, -0.042236523761712115, 14.063872845580956 ], [ 5.042161879510456, 4.319800896972367, 14.142729271468372 ], [ 6.331784404419031, 2.1601490181244567, 14.083308900426251 ], [ 3.8267815005226584, 2.177794072268156, 14.174935043941122 ], [ 3.002265729180257, 0.9971489235195631, 16.056447753581462 ], [ 3.9909189232857694, 0.22124149423005215, 16.611639966515256 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Os3S", "chemical_formula_reduced": "Co9HOs3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjA5NQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ 2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Co", "Co", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -45179.8213622881 ]
[]
[]
[]
[]
35,515
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.835332
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.933637963162434, 1.933637963162434, 0 ], [ 1.933637963162434, 0, 1.8219044710694672 ], [ 0, 1.933637963162434, 1.8219044710694672 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ni2Pt2", "chemical_formula_reduced": "NiPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM1Nw==", "lattice_vectors": [ [ 3.8672757263248823, 0, 0 ], [ 0, 3.8672757263248823, 0 ], [ 0, 0, 3.6438087421389485 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -15152.584284166225 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.9062286235683064, 2.3446438340768228, 9.999999292331042 ], [ 2.656779511987948, 0, 9.999999292331042 ], [ 1.2494490115803658, 2.3446438340768228, 9.999999292331042 ], [ 5.313559123975889, 3.1893687742982566, 12.187188037550474 ], [ 1.4073305004075822, 0.8447249402214339, 12.187188037550474 ], [ 2.656779511987948, 3.1893687742982566, 12.187188037550474 ], [ 4.064110112395523, 0.8447249402214339, 12.187188037550474 ], [ 2.7980534019904324, 1.6794816811482864, 14.353072984277507 ], [ 6.704209225563891, 4.0240820152281875, 14.353063384278187 ], [ 5.490929811423915, 1.7011381796157232, 14.370312583057514 ], [ 4.083590611016948, 4.0457964136915265, 14.370312283057535 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ni6Pt6", "chemical_formula_reduced": "NiPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA5MA==", "lattice_vectors": [ [ 5.313558623975924, 0, 0 ], [ 2.4988978231607457, 4.6892876681536455, 0 ], [ 0, 0, 24.374376275100932 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt" ], "system_name": "star" } ]
[ -45451.87436812638 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.0915674225450693, 0.6551938802007518, 9.999999403829186 ], [ 2.341016334125442, 2.9998377142775743, 9.999999403829186 ], [ 3.7483467345330315, 0.6551938802007518, 9.999999403829186 ], [ 4.9977956461134045, 2.9998377142775743, 9.999999403829186 ], [ 2.4988978269629305, 1.4999188594834312, 12.187188137550466 ], [ 5.155677138950892, 1.4999188594834312, 12.187188137550466 ], [ 3.748346738543303, 3.8445626935602535, 12.187188137550466 ], [ 6.4051260505312655, 3.8445626935602535, 12.187188137550466 ], [ 2.681686734655944, -0.0030022742259463585, 14.448585488570085 ], [ -0.00945760732171344, -0.021835091244374265, 14.454639206159273 ], [ 6.6087848489556, 2.3792246811819235, 14.318404552943031 ], [ 3.9029895731305992, 2.3035654818430022, 14.292180722119303 ], [ 1.232262085617219, -0.3351576966596166, 16.28992761103778 ], [ 1.1232632034441763, 0.9098034152950961, 16.834462291739115 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HNi6Pt6S", "chemical_formula_reduced": "HNi6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjUwOA==", "lattice_vectors": [ [ 5.313558623975924, 0, 0 ], [ 2.4988978231607457, 4.6892876681536455, 0 ], [ 0, 0, 24.374376275100932 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt", "Ni", "Pt", "Ni", "Pt", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -45801.646980777965 ]
[]
[]
[]
[]
35,516
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.848013
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0160332573315745, 2.0160332573315745 ], [ 2.0160332573315745, 0, 2.0160332573315745 ], [ 2.0160332573315745, 2.0160332573315745, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuPt3", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM0OQ==", "lattice_vectors": [ [ 4.032066714663134, 0, 0 ], [ 0, 4.032066714663134, 0 ], [ 0, 0, 4.032066714663134 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au" ], "system_name": "bulk" } ]
[ -10256.38280418551 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 2.851101598236376, 0, 9.999999292331042 ], [ 2.851101598236376, 1.6460842835117167, 12.327914027591731 ], [ 1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ -1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ 0, 1.6460842835117167, 12.327914027591731 ], [ 0.000007599999462171592, 3.305023566113725, 14.636040364252784 ], [ 1.4366859983301845, 0.8166068422112647, 14.636038464252918 ], [ 4.2655182981424895, 0.8165998422117601, 14.636035264253145 ], [ 2.8511031982362627, 3.2921574670242193, 14.862863748201196 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pt9", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU3OA==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ -2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au" ], "system_name": "star" } ]
[ -30764.8896919314 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.702203599323825, 3.2921684353361935, 9.999999362816569 ], [ 4.276652700205644, 0.8230421100686115, 9.999999362816569 ], [ 2.8511018010874634, 3.2921684353361935, 9.999999362816569 ], [ 1.4255509019692827, 0.8230421100686115, 9.999999362816569 ], [ 2.85110179538526, 1.6460842151989705, 12.327914127591725 ], [ 5.702203593621622, 1.6460842151989705, 12.327914127591725 ], [ 4.276652694503441, 4.115210540466553, 12.327914127591725 ], [ 7.127754492739802, 4.115210540466553, 12.327914127591725 ], [ -0.009528958132269172, -0.15988069003663105, 14.747210837940726 ], [ 5.711600118075363, 4.778424182520312, 14.747128881967605 ], [ 7.127691041469282, 2.3688470953526664, 14.596547750324845 ], [ 4.276661219297818, 2.28167994844322, 14.761202601326461 ], [ 4.2765634635704615, 4.982047396018855, 16.587081604438293 ], [ 4.276669635750325, 3.715516578308141, 17.10238116615812 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Pt9S", "chemical_formula_reduced": "Au3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTAzMQ==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ 2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -31114.674986040267 ]
[]
[]
[]
[]
35,563
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.205394
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0937079518347774, 2.0937079518347774, 0 ], [ 2.0937079518347774, 0, 2.1154220502981373 ], [ 0, 2.0937079518347774, 2.1154220502981373 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Au2", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE1Ng==", "lattice_vectors": [ [ 4.1874157036695685, 0, 0 ], [ 0, 4.1874157036695685, 0 ], [ 0, 0, 4.230843700596304 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au" ], "system_name": "bulk" } ]
[ -11249.285666001992 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.960941990463312, 0, 9.999999292331042 ], [ 1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ -1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ 2.960941990463312, 1.6977512798554035, 12.425863620660142 ], [ 0, 1.6977512798554035, 12.425863620660142 ], [ -1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 0.000002699999808929381, 3.3995690594230337, 14.893014346067531 ], [ 2.960942990463241, 3.399580259422241, 14.893018846067214 ], [ 4.441430685693715, 0.832506741086078, 14.867153347897634 ], [ 1.4804672952319178, 0.832510841085788, 14.867155147897506 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Au6", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTczMg==", "lattice_vectors": [ [ 5.921883580926653, 0, 0 ], [ -2.9609417904633264, 5.163993634560175, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au" ], "system_name": "star" } ]
[ -33744.75300782961 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.472819983059079, 4.257630707488449, 9.999999270220524 ], [ -1.5035038063157113, 4.257630707488449, 9.999999270220524 ], [ -0.03068391054261077, 1.6889773892640836, 9.999999270220524 ], [ 2.9456398788321794, 1.6889773892640836, 9.999999270220524 ], [ 4.449143733240023, 0.8444886920633884, 12.425863620660142 ], [ 1.4728199438652332, 0.8444886920633884, 12.425863620660142 ], [ 4.809213272061186e-8, 3.413142010287754, 12.425863620660142 ], [ 2.9763238374669223, 3.413142010287754, 12.425863620660142 ], [ -0.09880258639403118, 0.007501597896675165, 14.961999781845947 ], [ 2.8411405971913335, -0.006633608841994061, 14.780872714527485 ], [ -1.537788624402585, 2.5369056622397737, 14.807725925325641 ], [ 1.378692878039338, 2.516634821203301, 14.91360984055492 ], [ 2.087484556204452, 3.744611694382696, 17.006869583504965 ], [ 3.198170515765697, 3.0356273197974906, 17.282195905197014 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Au6S", "chemical_formula_reduced": "Ag6Au6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODAzMw==", "lattice_vectors": [ [ 5.95264757874958, 0, 0 ], [ -2.945639791546201, 5.137306636448731, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Au", "Au", "Ag", "Au", "Ag", "Ag", "Au", "Ag", "Au", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -34093.89568238699 ]
[]
[]
[]
[]
35,566
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.288468
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931598563306756, 1.931598563306756 ], [ 1.931598563306756, 0, 1.931598563306756 ], [ 1.931598563306756, 1.931598563306756, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Ru", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczNQ==", "lattice_vectors": [ [ 3.8631967266135403, 0, 0 ], [ 0, 3.8631967266135403, 0 ], [ 0, 0, 3.8631967266135403 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru" ], "system_name": "bulk" } ]
[ -10139.526182346235 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 2.7316929066865594, 0, 9.999999292331042 ], [ 2.7316929066865594, 1.5771435883904361, 12.230417234491277 ], [ 1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ -1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ 0, 1.5771435883904361, 12.230417234491277 ], [ 2.9999997876993126e-7, 3.138712777883024, 14.387140881866628 ], [ 1.3523577042978365, 0.796359743644089, 14.387142581866508 ], [ 4.111026809075374, 0.7963586436441669, 14.387143081866473 ], [ 2.7316926066865803, 3.1542863767809286, 14.409273480300374 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Ru3", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5NQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ -2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru" ], "system_name": "star" } ]
[ -30410.74478187591 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.731692809418259, 3.1542871116913536, 9.999999257350765 ], [ 5.463385616104825, 3.1542871116913536, 9.999999257350765 ], [ 1.3658464060749758, 0.788571779105696, 9.999999257350765 ], [ 4.097539212761542, 0.788571779105696, 9.999999257350765 ], [ 5.463385610641439, 1.5771435534799614, 12.230417134491285 ], [ 4.097539207298157, 3.942858886065619, 12.230417134491285 ], [ 6.829232013984722, 3.942858886065619, 12.230417134491285 ], [ 2.7316928039548736, 1.5771435534799614, 12.230417134491285 ], [ 4.0897848492687565, 2.367404741950394, 14.467057407574817 ], [ 2.708852554937756, -0.03289176097805001, 14.353397597217224 ], [ 1.3900089610437907, 2.393000788248531, 14.373295311774998 ], [ -0.000954439808192253, -0.00459003185974267, 14.443983306922211 ], [ 4.726385383829475, 1.1362586478662149, 16.405045570734632 ], [ 3.594789601544096, 0.4758459010160413, 16.81366669357643 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Ru3S", "chemical_formula_reduced": "HIr9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQzMQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ 2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ru", "Ir", "Ir", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -30760.970530328577 ]
[]
[]
[]
[]
35,568
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.992662
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0160332573315745, 2.0160332573315745 ], [ 2.0160332573315745, 0, 2.0160332573315745 ], [ 2.0160332573315745, 2.0160332573315745, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuPt3", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM0OQ==", "lattice_vectors": [ [ 4.032066714663134, 0, 0 ], [ 0, 4.032066714663134, 0 ], [ 0, 0, 4.032066714663134 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au" ], "system_name": "bulk" } ]
[ -10256.38280418551 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 2.851101598236376, 0, 9.999999292331042 ], [ 2.851101598236376, 1.6460842835117167, 12.327914027591731 ], [ 1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ -1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ 0, 1.6460842835117167, 12.327914027591731 ], [ 0.000007599999462171592, 3.305023566113725, 14.636040364252784 ], [ 1.4366859983301845, 0.8166068422112647, 14.636038464252918 ], [ 4.2655182981424895, 0.8165998422117601, 14.636035264253145 ], [ 2.8511031982362627, 3.2921574670242193, 14.862863748201196 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pt9", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU3OA==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ -2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au" ], "system_name": "star" } ]
[ -30764.8896919314 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.702203599323825, 3.2921684353361935, 9.999999362816569 ], [ 4.276652700205644, 0.8230421100686115, 9.999999362816569 ], [ 2.8511018010874634, 3.2921684353361935, 9.999999362816569 ], [ 1.4255509019692827, 0.8230421100686115, 9.999999362816569 ], [ 2.85110179538526, 1.6460842151989705, 12.327914127591725 ], [ 5.702203593621622, 1.6460842151989705, 12.327914127591725 ], [ 4.276652694503441, 4.115210540466553, 12.327914127591725 ], [ 7.127754492739802, 4.115210540466553, 12.327914127591725 ], [ 0.04083721774879866, -0.1987831826932272, 14.738139342329937 ], [ 5.6614156486141, 4.739478578918077, 14.738105194007803 ], [ 7.12775567594705, 2.2596590996321004, 14.589809731611785 ], [ 4.276618199022784, 2.3121692783301735, 14.772500764786976 ], [ 4.276668942932589, -0.2907018767969971, 16.583842321722127 ], [ 4.276745024584075, 0.9914694339675237, 17.053739161943163 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Pt9S", "chemical_formula_reduced": "Au3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTAyMw==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ 2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -31114.819634818 ]
[]
[]
[]
[]
35,583
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.217108
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7893116733759582, 1.7893116733759582 ], [ 1.7893116733759582, 0, 1.7893116733759582 ], [ 1.7893116733759582, 1.7893116733759582, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5OQ==", "lattice_vectors": [ [ 3.578623746751888, 0, 0 ], [ 0, 3.578623746751888, 0 ], [ 0, 0, 3.578623746751888 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os" ], "system_name": "bulk" } ]
[ -14945.05765588198 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 2.530468820926564, 0, 9.999999292331042 ], [ 2.530468820926564, 1.4609667966119078, 12.066118346118198 ], [ 1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ -1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ 0, 1.4609667966119078, 12.066118346118198 ], [ -0.00009769999308607429, 2.9328730924496607, 14.130229400047458 ], [ 1.274764009788902, 0.7249645486965056, 14.130148800053162 ], [ 3.7861886320631646, 0.7250830486881198, 14.130188000050387 ], [ 2.5303966209316733, 2.9219625932217634, 14.115680301077052 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Os3", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ -2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os" ], "system_name": "star" } ]
[ -44829.49905301528 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.060937644383596, 2.921933794684768, 9.999999089669776 ], [ 1.2652344129937507, 0.7304834497669171, 9.999999089669776 ], [ 3.7957032339203147, 0.7304834497669171, 9.999999089669776 ], [ 2.5304688234570327, 2.921933794684768, 9.999999089669776 ], [ 2.5304688183960953, 1.4609668951509338, 12.066118146118214 ], [ 5.060937639322659, 1.4609668951509338, 12.066118146118214 ], [ 3.7957032288593773, 3.6524172400687847, 12.066118146118214 ], [ 6.32617204978594, 3.6524172400687847, 12.066118146118214 ], [ 0.012214600833769554, 0.007067072347404192, 14.085537295257714 ], [ 5.048719500893478, 4.3900401457879985, 14.085476216567656 ], [ 6.32623186500793, 2.177374777690762, 14.085435408956089 ], [ 3.795809212485004, 2.1914644403264694, 14.193812871896505 ], [ 3.7955440193525707, 2.191567885548551, 16.498894617070416 ], [ 3.795708813604065, 2.1914879063767625, 17.85093771270533 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Os3S", "chemical_formula_reduced": "Co9HOs3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjEwMQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ 2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Co", "Co", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -45178.21922621147 ]
[]
[]
[]
[]
35,590
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.956041
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.933637963162434, 1.933637963162434, 0 ], [ 1.933637963162434, 0, 1.8219044710694672 ], [ 0, 1.933637963162434, 1.8219044710694672 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ni2Pt2", "chemical_formula_reduced": "NiPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM1Nw==", "lattice_vectors": [ [ 3.8672757263248823, 0, 0 ], [ 0, 3.8672757263248823, 0 ], [ 0, 0, 3.6438087421389485 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -15152.584284166225 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.9062286235683064, 2.3446438340768228, 9.999999292331042 ], [ 2.656779511987948, 0, 9.999999292331042 ], [ 1.2494490115803658, 2.3446438340768228, 9.999999292331042 ], [ 5.313559123975889, 3.1893687742982566, 12.187188037550474 ], [ 1.4073305004075822, 0.8447249402214339, 12.187188037550474 ], [ 2.656779511987948, 3.1893687742982566, 12.187188037550474 ], [ 4.064110112395523, 0.8447249402214339, 12.187188037550474 ], [ 2.7980534019904324, 1.6794816811482864, 14.353072984277507 ], [ 6.704209225563891, 4.0240820152281875, 14.353063384278187 ], [ 5.490929811423915, 1.7011381796157232, 14.370312583057514 ], [ 4.083590611016948, 4.0457964136915265, 14.370312283057535 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ni6Pt6", "chemical_formula_reduced": "NiPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA5MA==", "lattice_vectors": [ [ 5.313558623975924, 0, 0 ], [ 2.4988978231607457, 4.6892876681536455, 0 ], [ 0, 0, 24.374376275100932 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt" ], "system_name": "star" } ]
[ -45451.87436812638 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.0915674225450693, 0.6551938802007518, 9.999999403829186 ], [ 2.341016334125442, 2.9998377142775743, 9.999999403829186 ], [ 3.7483467345330315, 0.6551938802007518, 9.999999403829186 ], [ 4.9977956461134045, 2.9998377142775743, 9.999999403829186 ], [ 2.4988978269629305, 1.4999188594834312, 12.187188137550466 ], [ 5.155677138950892, 1.4999188594834312, 12.187188137550466 ], [ 3.748346738543303, 3.8445626935602535, 12.187188137550466 ], [ 6.4051260505312655, 3.8445626935602535, 12.187188137550466 ], [ 2.6153891194010135, -0.040048186072441996, 14.447764705823396 ], [ -0.09714236309697402, -0.05834747469713805, 14.27115467828749 ], [ 6.508447917553996, 2.3270536689118804, 14.447900787966141 ], [ 3.8457252302577345, 2.3084982748411877, 14.270761568346927 ], [ 2.0858979219206226, 1.2522435569462047, 16.36463882797491 ], [ 3.2268519697824694, 1.9368234866839888, 16.666730435766407 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HNi6Pt6S", "chemical_formula_reduced": "HNi6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjUwMA==", "lattice_vectors": [ [ 5.313558623975924, 0, 0 ], [ 2.4988978231607457, 4.6892876681536455, 0 ], [ 0, 0, 24.374376275100932 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt", "Ni", "Pt", "Ni", "Pt", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -45801.76769006862 ]
[]
[]
[]
[]
35,591
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.528875
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0160332573315745, 2.0160332573315745 ], [ 2.0160332573315745, 0, 2.0160332573315745 ], [ 2.0160332573315745, 2.0160332573315745, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuPt3", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM0OQ==", "lattice_vectors": [ [ 4.032066714663134, 0, 0 ], [ 0, 4.032066714663134, 0 ], [ 0, 0, 4.032066714663134 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au" ], "system_name": "bulk" } ]
[ -10256.38280418551 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 2.851101598236376, 0, 9.999999292331042 ], [ 2.851101598236376, 1.6460842835117167, 12.327914027591731 ], [ 1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ -1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ 0, 1.6460842835117167, 12.327914027591731 ], [ 0.000007599999462171592, 3.305023566113725, 14.636040364252784 ], [ 1.4366859983301845, 0.8166068422112647, 14.636038464252918 ], [ 4.2655182981424895, 0.8165998422117601, 14.636035264253145 ], [ 2.8511031982362627, 3.2921574670242193, 14.862863748201196 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pt9", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU3OA==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ -2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au" ], "system_name": "star" } ]
[ -30764.8896919314 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.702203599323825, 3.2921684353361935, 9.999999362816569 ], [ 4.276652700205644, 0.8230421100686115, 9.999999362816569 ], [ 2.8511018010874634, 3.2921684353361935, 9.999999362816569 ], [ 1.4255509019692827, 0.8230421100686115, 9.999999362816569 ], [ 2.85110179538526, 1.6460842151989705, 12.327914127591725 ], [ 5.702203593621622, 1.6460842151989705, 12.327914127591725 ], [ 4.276652694503441, 4.115210540466553, 12.327914127591725 ], [ 7.127754492739802, 4.115210540466553, 12.327914127591725 ], [ 0.0674211988345487, -0.0512493588460967, 14.598193230990939 ], [ 5.693841052597131, 4.894220147939359, 14.70230120835121 ], [ 7.167944256632342, 2.4230078109253914, 14.594947882941025 ], [ 4.336486039438606, 2.436937421657157, 14.917630542114171 ], [ 3.6516907754735746, 0.577009059350956, 16.78520592865399 ], [ 2.6386378091269616, 1.3849587285831697, 17.19450959158822 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Pt9S", "chemical_formula_reduced": "Au3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTAyOQ==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ 2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -31114.355847392813 ]
[]
[]
[]
[]
35,605
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.098558
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0937079518347774, 2.0937079518347774, 0 ], [ 2.0937079518347774, 0, 2.1154220502981373 ], [ 0, 2.0937079518347774, 2.1154220502981373 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Au2", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE1Ng==", "lattice_vectors": [ [ 4.1874157036695685, 0, 0 ], [ 0, 4.1874157036695685, 0 ], [ 0, 0, 4.230843700596304 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au" ], "system_name": "bulk" } ]
[ -11249.285666001992 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.960941990463312, 0, 9.999999292331042 ], [ 1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ -1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ 2.960941990463312, 1.6977512798554035, 12.425863620660142 ], [ 0, 1.6977512798554035, 12.425863620660142 ], [ -1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 0.000002699999808929381, 3.3995690594230337, 14.893014346067531 ], [ 2.960942990463241, 3.399580259422241, 14.893018846067214 ], [ 4.441430685693715, 0.832506741086078, 14.867153347897634 ], [ 1.4804672952319178, 0.832510841085788, 14.867155147897506 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Au6", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTczMg==", "lattice_vectors": [ [ 5.921883580926653, 0, 0 ], [ -2.9609417904633264, 5.163993634560175, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au" ], "system_name": "star" } ]
[ -33744.75300782961 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.472819983059079, 4.257630707488449, 9.999999270220524 ], [ -1.5035038063157113, 4.257630707488449, 9.999999270220524 ], [ -0.03068391054261077, 1.6889773892640836, 9.999999270220524 ], [ 2.9456398788321794, 1.6889773892640836, 9.999999270220524 ], [ 4.449143733240023, 0.8444886920633884, 12.425863620660142 ], [ 1.4728199438652332, 0.8444886920633884, 12.425863620660142 ], [ 4.809213272061186e-8, 3.413142010287754, 12.425863620660142 ], [ 2.9763238374669223, 3.413142010287754, 12.425863620660142 ], [ 0.06999936519910588, 0.04014135745329954, 14.771095448589296 ], [ 2.9912703170356303, 0.06883786941767832, 14.927987086650294 ], [ -1.4268183553331188, 2.594987891814957, 14.807684547199782 ], [ 1.5704668737407428, 2.546834380656839, 14.928026476637969 ], [ 0.9951093162999345, 3.983682408065882, 16.974206958391697 ], [ -0.11278898765100065, 3.3484799183726066, 17.411181662997368 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Au6S", "chemical_formula_reduced": "Ag6Au6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODAyOQ==", "lattice_vectors": [ [ 5.95264757874958, 0, 0 ], [ -2.945639791546201, 5.137306636448731, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Au", "Au", "Ag", "Au", "Ag", "Ag", "Au", "Ag", "Au", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -34093.78884627616 ]
[]
[]
[]
[]
35,608
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.968944
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.933637963162434, 1.933637963162434, 0 ], [ 1.933637963162434, 0, 1.8219044710694672 ], [ 0, 1.933637963162434, 1.8219044710694672 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ni2Pt2", "chemical_formula_reduced": "NiPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM1Nw==", "lattice_vectors": [ [ 3.8672757263248823, 0, 0 ], [ 0, 3.8672757263248823, 0 ], [ 0, 0, 3.6438087421389485 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -15152.584284166225 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.9062286235683064, 2.3446438340768228, 9.999999292331042 ], [ 2.656779511987948, 0, 9.999999292331042 ], [ 1.2494490115803658, 2.3446438340768228, 9.999999292331042 ], [ 5.313559123975889, 3.1893687742982566, 12.187188037550474 ], [ 1.4073305004075822, 0.8447249402214339, 12.187188037550474 ], [ 2.656779511987948, 3.1893687742982566, 12.187188037550474 ], [ 4.064110112395523, 0.8447249402214339, 12.187188037550474 ], [ 2.7980534019904324, 1.6794816811482864, 14.353072984277507 ], [ 6.704209225563891, 4.0240820152281875, 14.353063384278187 ], [ 5.490929811423915, 1.7011381796157232, 14.370312583057514 ], [ 4.083590611016948, 4.0457964136915265, 14.370312283057535 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ni6Pt6", "chemical_formula_reduced": "NiPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA5MA==", "lattice_vectors": [ [ 5.313558623975924, 0, 0 ], [ 2.4988978231607457, 4.6892876681536455, 0 ], [ 0, 0, 24.374376275100932 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt" ], "system_name": "star" } ]
[ -45451.87436812638 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.0915674225450693, 0.6551938802007518, 9.999999403829186 ], [ 2.341016334125442, 2.9998377142775743, 9.999999403829186 ], [ 3.7483467345330315, 0.6551938802007518, 9.999999403829186 ], [ 4.9977956461134045, 2.9998377142775743, 9.999999403829186 ], [ 2.4988978269629305, 1.4999188594834312, 12.187188137550466 ], [ 5.155677138950892, 1.4999188594834312, 12.187188137550466 ], [ 3.748346738543303, 3.8445626935602535, 12.187188137550466 ], [ 6.4051260505312655, 3.8445626935602535, 12.187188137550466 ], [ 2.662159363733945, -0.0036749666098060034, 14.372513060215494 ], [ 0.005245655233922231, -0.06284193653054292, 14.343413247986316 ], [ 6.563198612176018, 2.346286547818429, 14.33070868933795 ], [ 3.863607028612632, 2.4141685729382925, 14.408493368877114 ], [ 4.000374099829499, 1.0091754936108022, 16.130562820332152 ], [ 2.890986220667807, 0.9514015281740545, 16.927060864075116 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HNi6Pt6S", "chemical_formula_reduced": "HNi6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjUwMg==", "lattice_vectors": [ [ 5.313558623975924, 0, 0 ], [ 2.4988978231607457, 4.6892876681536455, 0 ], [ 0, 0, 24.374376275100932 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Pt", "Pt", "Ni", "Ni", "Pt", "Pt", "Ni", "Pt", "Ni", "Pt", "Ni", "S", "H" ], "system_name": "SHstar" } ]
[ -45801.780592754454 ]
[]
[]
[]
[]
35,613
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.530477
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0160332573315745, 2.0160332573315745 ], [ 2.0160332573315745, 0, 2.0160332573315745 ], [ 2.0160332573315745, 2.0160332573315745, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuPt3", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM0OQ==", "lattice_vectors": [ [ 4.032066714663134, 0, 0 ], [ 0, 4.032066714663134, 0 ], [ 0, 0, 4.032066714663134 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au" ], "system_name": "bulk" } ]
[ -10256.38280418551 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 2.851101598236376, 0, 9.999999292331042 ], [ 2.851101598236376, 1.6460842835117167, 12.327914027591731 ], [ 1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ -1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ 0, 1.6460842835117167, 12.327914027591731 ], [ 0.000007599999462171592, 3.305023566113725, 14.636040364252784 ], [ 1.4366859983301845, 0.8166068422112647, 14.636038464252918 ], [ 4.2655182981424895, 0.8165998422117601, 14.636035264253145 ], [ 2.8511031982362627, 3.2921574670242193, 14.862863748201196 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pt9", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU3OA==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ -2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au" ], "system_name": "star" } ]
[ -30764.8896919314 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.702203599323825, 3.2921684353361935, 9.999999362816569 ], [ 4.276652700205644, 0.8230421100686115, 9.999999362816569 ], [ 2.8511018010874634, 3.2921684353361935, 9.999999362816569 ], [ 1.4255509019692827, 0.8230421100686115, 9.999999362816569 ], [ 2.85110179538526, 1.6460842151989705, 12.327914127591725 ], [ 5.702203593621622, 1.6460842151989705, 12.327914127591725 ], [ 4.276652694503441, 4.115210540466553, 12.327914127591725 ], [ 7.127754492739802, 4.115210540466553, 12.327914127591725 ], [ 0.07102432434969869, 0.040983037757298425, 14.738576490164903 ], [ 5.736996418536124, 4.958418242269752, 14.601140292830626 ], [ 7.162603561339479, 2.489138816355245, 14.601317025807559 ], [ 4.31414608019013, 2.490764558263338, 14.83986978282739 ], [ 0.10396955261699098, 0.06003829301292906, 17.020812881281376 ], [ 1.807349362337993, 4.335646069681611, 17.294804347862197 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Pt9S", "chemical_formula_reduced": "Au3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTAzNQ==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ 2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -31114.35745027938 ]
[]
[]
[]
[]
35,620
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.548021
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931598563306756, 1.931598563306756 ], [ 1.931598563306756, 0, 1.931598563306756 ], [ 1.931598563306756, 1.931598563306756, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Ru", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzczNQ==", "lattice_vectors": [ [ 3.8631967266135403, 0, 0 ], [ 0, 3.8631967266135403, 0 ], [ 0, 0, 3.8631967266135403 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru" ], "system_name": "bulk" } ]
[ -10139.526182346235 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 1.365846403343283, 2.3657154325856506, 9.999999292331042 ], [ 2.7316929066865594, 0, 9.999999292331042 ], [ 2.7316929066865594, 1.5771435883904361, 12.230417234491277 ], [ 1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ -1.365846403343283, 3.9428590209760865, 12.230417234491277 ], [ 0, 1.5771435883904361, 12.230417234491277 ], [ 2.9999997876993126e-7, 3.138712777883024, 14.387140881866628 ], [ 1.3523577042978365, 0.796359743644089, 14.387142581866508 ], [ 4.111026809075374, 0.7963586436441669, 14.387143081866473 ], [ 2.7316926066865803, 3.1542863767809286, 14.409273480300374 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Ru3", "chemical_formula_reduced": "Ir3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDI5NQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ -2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru" ], "system_name": "star" } ]
[ -30410.74478187591 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.731692809418259, 3.1542871116913536, 9.999999257350765 ], [ 5.463385616104825, 3.1542871116913536, 9.999999257350765 ], [ 1.3658464060749758, 0.788571779105696, 9.999999257350765 ], [ 4.097539212761542, 0.788571779105696, 9.999999257350765 ], [ 5.463385610641439, 1.5771435534799614, 12.230417134491285 ], [ 4.097539207298157, 3.942858886065619, 12.230417134491285 ], [ 6.829232013984722, 3.942858886065619, 12.230417134491285 ], [ 2.7316928039548736, 1.5771435534799614, 12.230417134491285 ], [ 4.097533831326713, 2.365729380203302, 14.451527444044947 ], [ 2.7429703655133904, -0.006505177781514729, 14.372870035710397 ], [ 1.3658385988969344, 2.378738912497396, 14.372869448650375 ], [ -0.011283560355920404, -0.006508589143024318, 14.372874487582234 ], [ 4.09753794525608, 2.3656883870880194, 16.79800327173479 ], [ 4.097541947186041, 2.3657438063354004, 18.145107376835252 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Ru3S", "chemical_formula_reduced": "HIr9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjQzOQ==", "lattice_vectors": [ [ 5.463385613373132, 0, 0 ], [ 2.731692806686566, 4.731430665171315, 0 ], [ 0, 0, 24.46083426898257 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ru", "Ir", "Ir", "Ir", "Ru", "Ir", "Ru", "Ir", "Ir", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -30759.134041650675 ]
[]
[]
[]
[]
35,625
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
1.3154
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0160332573315745, 2.0160332573315745 ], [ 2.0160332573315745, 0, 2.0160332573315745 ], [ 2.0160332573315745, 2.0160332573315745, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuPt3", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM0OQ==", "lattice_vectors": [ [ 4.032066714663134, 0, 0 ], [ 0, 4.032066714663134, 0 ], [ 0, 0, 4.032066714663134 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au" ], "system_name": "bulk" } ]
[ -10256.38280418551 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 1.425550799118188, 2.469126425267575, 9.999999292331042 ], [ 2.851101598236376, 0, 9.999999292331042 ], [ 2.851101598236376, 1.6460842835117167, 12.327914027591731 ], [ 1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ -1.425550799118188, 4.115210708779292, 12.327914027591731 ], [ 0, 1.6460842835117167, 12.327914027591731 ], [ 0.000007599999462171592, 3.305023566113725, 14.636040364252784 ], [ 1.4366859983301845, 0.8166068422112647, 14.636038464252918 ], [ 4.2655182981424895, 0.8165998422117601, 14.636035264253145 ], [ 2.8511031982362627, 3.2921574670242193, 14.862863748201196 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pt9", "chemical_formula_reduced": "AuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU3OA==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ -2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au" ], "system_name": "star" } ]
[ -30764.8896919314 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.702203599323825, 3.2921684353361935, 9.999999362816569 ], [ 4.276652700205644, 0.8230421100686115, 9.999999362816569 ], [ 2.8511018010874634, 3.2921684353361935, 9.999999362816569 ], [ 1.4255509019692827, 0.8230421100686115, 9.999999362816569 ], [ 2.85110179538526, 1.6460842151989705, 12.327914127591725 ], [ 5.702203593621622, 1.6460842151989705, 12.327914127591725 ], [ 4.276652694503441, 4.115210540466553, 12.327914127591725 ], [ 7.127754492739802, 4.115210540466553, 12.327914127591725 ], [ 0.010889823233788959, 0.006200470028011952, 14.630855768257883 ], [ 5.6912159490851355, 4.944433016936635, 14.630836536711845 ], [ 7.127683007064415, 2.4564364579254803, 14.630839520067065 ], [ 4.276575569348696, 2.468978997438006, 14.812610077206005 ], [ 4.276670767637739, 2.4691769621102604, 17.460595290118157 ], [ 4.2766595143389425, 2.469207238537261, 18.817210146217807 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Pt9S", "chemical_formula_reduced": "Au3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTAzMw==", "lattice_vectors": [ [ 5.702203596472724, 0, 0 ], [ 2.851101798236362, 4.938252650535164, 0 ], [ 0, 0, 24.65582825518345 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "Pt", "Pt", "Pt", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -31112.51157258559 ]
[]
[]
[]
[]
35,642
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.087011
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0937079518347774, 2.0937079518347774, 0 ], [ 2.0937079518347774, 0, 2.1154220502981373 ], [ 0, 2.0937079518347774, 2.1154220502981373 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Au2", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE1Ng==", "lattice_vectors": [ [ 4.1874157036695685, 0, 0 ], [ 0, 4.1874157036695685, 0 ], [ 0, 0, 4.230843700596304 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au" ], "system_name": "bulk" } ]
[ -11249.285666001992 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.960941990463312, 0, 9.999999292331042 ], [ 1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ -1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ 2.960941990463312, 1.6977512798554035, 12.425863620660142 ], [ 0, 1.6977512798554035, 12.425863620660142 ], [ -1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 0.000002699999808929381, 3.3995690594230337, 14.893014346067531 ], [ 2.960942990463241, 3.399580259422241, 14.893018846067214 ], [ 4.441430685693715, 0.832506741086078, 14.867153347897634 ], [ 1.4804672952319178, 0.832510841085788, 14.867155147897506 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Au6", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTczMg==", "lattice_vectors": [ [ 5.921883580926653, 0, 0 ], [ -2.9609417904633264, 5.163993634560175, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au" ], "system_name": "star" } ]
[ -33744.75300782961 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.472819983059079, 4.257630707488449, 9.999999270220524 ], [ -1.5035038063157113, 4.257630707488449, 9.999999270220524 ], [ -0.03068391054261077, 1.6889773892640836, 9.999999270220524 ], [ 2.9456398788321794, 1.6889773892640836, 9.999999270220524 ], [ 4.449143733240023, 0.8444886920633884, 12.425863620660142 ], [ 1.4728199438652332, 0.8444886920633884, 12.425863620660142 ], [ 4.809213272061186e-8, 3.413142010287754, 12.425863620660142 ], [ 2.9763238374669223, 3.413142010287754, 12.425863620660142 ], [ -0.023189764070764264, 0.08833190345495995, 14.96258384713957 ], [ 3.0556935582162774, 0.055599877871144954, 14.783911558882828 ], [ -1.4341687511996182, 2.6346714895604157, 14.922397187641904 ], [ 1.5135783083562822, 2.5984010823830674, 14.781263433383176 ], [ -1.6417455205646374, 4.360438282404796, 17.007529421714946 ], [ -0.793327747041654, 5.3977737390912885, 17.163390210129975 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Au6S", "chemical_formula_reduced": "Ag6Au6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODAyNw==", "lattice_vectors": [ [ 5.95264757874958, 0, 0 ], [ -2.945639791546201, 5.137306636448731, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Au", "Au", "Ag", "Au", "Ag", "Ag", "Au", "Ag", "Au", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -34093.777299805704 ]
[]
[]
[]
[]
35,645
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.059116
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0937079518347774, 2.0937079518347774, 0 ], [ 2.0937079518347774, 0, 2.1154220502981373 ], [ 0, 2.0937079518347774, 2.1154220502981373 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Au2", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE1Ng==", "lattice_vectors": [ [ 4.1874157036695685, 0, 0 ], [ 0, 4.1874157036695685, 0 ], [ 0, 0, 4.230843700596304 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au" ], "system_name": "bulk" } ]
[ -11249.285666001992 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.960941990463312, 0, 9.999999292331042 ], [ 1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ -1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ 2.960941990463312, 1.6977512798554035, 12.425863620660142 ], [ 0, 1.6977512798554035, 12.425863620660142 ], [ -1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 0.000002699999808929381, 3.3995690594230337, 14.893014346067531 ], [ 2.960942990463241, 3.399580259422241, 14.893018846067214 ], [ 4.441430685693715, 0.832506741086078, 14.867153347897634 ], [ 1.4804672952319178, 0.832510841085788, 14.867155147897506 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Au6", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTczMg==", "lattice_vectors": [ [ 5.921883580926653, 0, 0 ], [ -2.9609417904633264, 5.163993634560175, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au" ], "system_name": "star" } ]
[ -33744.75300782961 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.472819983059079, 4.257630707488449, 9.999999270220524 ], [ -1.5035038063157113, 4.257630707488449, 9.999999270220524 ], [ -0.03068391054261077, 1.6889773892640836, 9.999999270220524 ], [ 2.9456398788321794, 1.6889773892640836, 9.999999270220524 ], [ 4.449143733240023, 0.8444886920633884, 12.425863620660142 ], [ 1.4728199438652332, 0.8444886920633884, 12.425863620660142 ], [ 4.809213272061186e-8, 3.413142010287754, 12.425863620660142 ], [ 2.9763238374669223, 3.413142010287754, 12.425863620660142 ], [ -0.03721216532408239, -0.047527520069853696, 14.861888127599556 ], [ 2.9300201984540712, -0.02654108304276381, 14.868319804313062 ], [ -1.5326445127604258, 2.560531806673177, 14.861896676593725 ], [ 1.4092077138701458, 2.5145676101112473, 14.815251425961947 ], [ 3.7141647515278637, 0.4230437314935522, 17.159960174736128 ], [ 2.6393720783627383, -0.19317709857713442, 17.69987060931671 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Au6S", "chemical_formula_reduced": "Ag6Au6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODAzNQ==", "lattice_vectors": [ [ 5.95264757874958, 0, 0 ], [ -2.945639791546201, 5.137306636448731, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Au", "Au", "Ag", "Au", "Ag", "Ag", "Au", "Ag", "Au", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -34093.63117236138 ]
[]
[]
[]
[]
35,687
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.519851
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8976229657111037, 1.8976229657111037 ], [ 1.8976229657111037, 0, 1.8976229657111037 ], [ 1.8976229657111037, 1.8976229657111037, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuRu3", "chemical_formula_reduced": "CuRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5Mg==", "lattice_vectors": [ [ 3.795245731422222, 0, 0 ], [ 0, 3.795245731422222, 0 ], [ 0, 0, 3.795245731422222 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu" ], "system_name": "bulk" } ]
[ -13473.98098738202 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.341822005043415, 2.3241039355303674, 9.999999292331042 ], [ 1.341822005043415, 2.3241039355303674, 9.999999292331042 ], [ 2.683644110086824, 0, 9.999999292331042 ], [ 2.683644110086824, 1.5494026903535736, 12.191185537267582 ], [ 1.341822005043415, 3.873506625883941, 12.191185537267582 ], [ -1.341822005043415, 3.873506625883941, 12.191185537267582 ], [ 0, 1.5494026903535736, 12.191185537267582 ], [ -0.0000968999931426878, 3.13371247823688, 14.320910286553563 ], [ 1.3720477029044365, 0.7572474464119451, 14.320898786554375 ], [ 3.9951924172726145, 0.7573308464060432, 14.320890886554935 ], [ 2.6835772100915576, 3.0988721807024198, 14.381637682256073 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Ru9", "chemical_formula_reduced": "CuRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQwMw==", "lattice_vectors": [ [ 5.367288620173619, 0, 0 ], [ -2.6836438100868447, 4.648207671060749, 0 ], [ 0, 0, 24.382371274535153 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu" ], "system_name": "star" } ]
[ -40416.473777259955 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.3672882895239535, 3.098805115589902, 9.999999375691825 ], [ 4.025466384480532, 0.7747012800595274, 9.999999375691825 ], [ 2.683643979437144, 3.098805115589902, 9.999999375691825 ], [ 1.3418220743937215, 0.7747012800595274, 9.999999375691825 ], [ 2.6836441407365106, 1.5494025554708473, 12.191185637267576 ], [ 5.36728845082332, 1.5494025554708473, 12.191185637267576 ], [ 4.025466045779933, 3.873506391001222, 12.191185637267576 ], [ 6.709110355866743, 3.873506391001222, 12.191185637267576 ], [ -0.05856965317609817, -0.03398967462726407, 14.365479840789073 ], [ 5.425971819439283, 4.61425710645283, 14.365429759398474 ], [ 6.709202676971354, 2.391734704007596, 14.36551785290589 ], [ 4.025599560064065, 2.3239611076656272, 14.353583486785258 ], [ 1.3418857921734983, 0.7745811471322689, 15.96735893999393 ], [ 1.341838133323691, 0.7746788013272302, 17.338933400412685 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Ru9S", "chemical_formula_reduced": "Cu3HRu9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ru", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjEyOQ==", "lattice_vectors": [ [ 5.367288620173619, 0, 0 ], [ 2.6836438100868447, 4.648207671060749, 0 ], [ 0, 0, 24.382371274535153 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -40766.93090941585 ]
[]
[]
[]
[]
35,791
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-2.677861
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8976229657111037, 1.8976229657111037 ], [ 1.8976229657111037, 0, 1.8976229657111037 ], [ 1.8976229657111037, 1.8976229657111037, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuRu3", "chemical_formula_reduced": "CuRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5Mg==", "lattice_vectors": [ [ 3.795245731422222, 0, 0 ], [ 0, 3.795245731422222, 0 ], [ 0, 0, 3.795245731422222 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu" ], "system_name": "bulk" } ]
[ -13473.98098738202 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.341822005043415, 2.3241039355303674, 9.999999292331042 ], [ 1.341822005043415, 2.3241039355303674, 9.999999292331042 ], [ 2.683644110086824, 0, 9.999999292331042 ], [ 2.683644110086824, 1.5494026903535736, 12.191185537267582 ], [ 1.341822005043415, 3.873506625883941, 12.191185537267582 ], [ -1.341822005043415, 3.873506625883941, 12.191185537267582 ], [ 0, 1.5494026903535736, 12.191185537267582 ], [ -0.0000968999931426878, 3.13371247823688, 14.320910286553563 ], [ 1.3720477029044365, 0.7572474464119451, 14.320898786554375 ], [ 3.9951924172726145, 0.7573308464060432, 14.320890886554935 ], [ 2.6835772100915576, 3.0988721807024198, 14.381637682256073 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Ru9", "chemical_formula_reduced": "CuRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQwMw==", "lattice_vectors": [ [ 5.367288620173619, 0, 0 ], [ -2.6836438100868447, 4.648207671060749, 0 ], [ 0, 0, 24.382371274535153 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu" ], "system_name": "star" } ]
[ -40416.473777259955 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.3672882895239535, 3.098805115589902, 9.999999375691825 ], [ 4.025466384480532, 0.7747012800595274, 9.999999375691825 ], [ 2.683643979437144, 3.098805115589902, 9.999999375691825 ], [ 1.3418220743937215, 0.7747012800595274, 9.999999375691825 ], [ 2.6836441407365106, 1.5494025554708473, 12.191185637267576 ], [ 5.36728845082332, 1.5494025554708473, 12.191185637267576 ], [ 4.025466045779933, 3.873506391001222, 12.191185637267576 ], [ 6.709110355866743, 3.873506391001222, 12.191185637267576 ], [ -0.011437957279919213, -0.004187640013973695, 14.314561427767694 ], [ 5.402266785344743, 4.701716215545523, 14.380104240785311 ], [ 6.770013814100944, 2.329988447849107, 14.379771616476384 ], [ 4.161824640041884, 2.405475177739865, 14.438262316250267 ], [ 1.2194854776520934, 0.7058083255872524, 16.00635071610637 ], [ -1.1850182685034438, -0.6861829374027522, 15.312943287784933 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Ru9S", "chemical_formula_reduced": "Cu3HRu9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ru", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjEyNQ==", "lattice_vectors": [ [ 5.367288620173619, 0, 0 ], [ 2.6836438100868447, 4.648207671060749, 0 ], [ 0, 0, 24.382371274535153 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -40768.08891870032 ]
[]
[]
[]
[]
35,813
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.882187
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.014649557429495, 2.014649557429495 ], [ 2.014649557429495, 0, 2.014649557429495 ], [ 2.014649557429495, 2.014649557429495, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuPd3", "chemical_formula_reduced": "AuPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc4NQ==", "lattice_vectors": [ [ 4.029298714859017, 0, 0 ], [ 0, 4.029298714859017, 0 ], [ 0, 0, 4.029298714859017 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Au" ], "system_name": "bulk" } ]
[ -9743.844386136177 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4245723991874264, 2.4674317253875038, 9.999999292331042 ], [ 1.4245723991874264, 2.4674317253875038, 9.999999292331042 ], [ 2.84914469837486, 0, 9.999999292331042 ], [ 2.84914469837486, 1.6449544835916692, 12.326316227704803 ], [ 1.4245723991874264, 4.11238610897918, 12.326316227704803 ], [ -1.4245723991874264, 4.11238610897918, 12.326316227704803 ], [ 0, 1.6449544835916692, 12.326316227704803 ], [ -0.0000042999996957023485, 3.298599666568325, 14.656895562776926 ], [ 1.4320999986547214, 0.8181252421038122, 14.65689946277665 ], [ 4.266193298094723, 0.8181318421033451, 14.656892162777167 ], [ 2.8491391983752488, 3.2899028671837702, 14.730197357589585 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pd9", "chemical_formula_reduced": "AuPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM4OQ==", "lattice_vectors": [ [ 5.698289596749706, 0, 0 ], [ -2.849144798374853, 4.934863650774994, 0 ], [ 0, 0, 24.652632255409618 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Au", "Pd", "Pd", "Pd", "Au", "Pd", "Pd", "Pd", "Au" ], "system_name": "star" } ]
[ -29227.627052963744 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.424572402036571, 0.8224772767741202, 9.99999922989229 ], [ 2.8491448012239973, 3.289909102161617, 9.99999922989229 ], [ 4.273717200411424, 0.8224772767741202, 9.99999922989229 ], [ 5.6982895995988505, 3.289909102161617, 9.99999922989229 ], [ 2.8491447955257083, 1.6449545486133768, 12.326316127704809 ], [ 5.698289593900561, 1.6449545486133768, 12.326316127704809 ], [ 4.273717194713134, 4.112386374000874, 12.326316127704809 ], [ 7.122861993087987, 4.112386374000874, 12.326316127704809 ], [ 2.863710113787906, -0.00754906325600019, 14.68216384668554 ], [ 0.009126101401964088, -0.018772290415639187, 14.690639914707596 ], [ 1.4475487604341055, 2.470454148086368, 14.693560536703528 ], [ 4.289792291898859, 2.459665312299589, 14.67389429376389 ], [ 1.2245110756573763, 0.937473313823263, 16.476569190576217 ], [ 2.3861014267507272, 0.2632963141192719, 16.865564480134367 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Pd9S", "chemical_formula_reduced": "Au3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjIxMQ==", "lattice_vectors": [ [ 5.698289596749706, 0, 0 ], [ 2.849144798374853, 4.934863650774994, 0 ], [ 0, 0, 24.652632255409618 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Au", "Pd", "Pd", "Pd", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -29577.446521305377 ]
[]
[]
[]
[]
35,834
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.917179
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8976229657111037, 1.8976229657111037 ], [ 1.8976229657111037, 0, 1.8976229657111037 ], [ 1.8976229657111037, 1.8976229657111037, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuRu3", "chemical_formula_reduced": "CuRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5Mg==", "lattice_vectors": [ [ 3.795245731422222, 0, 0 ], [ 0, 3.795245731422222, 0 ], [ 0, 0, 3.795245731422222 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu" ], "system_name": "bulk" } ]
[ -13473.98098738202 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.341822005043415, 2.3241039355303674, 9.999999292331042 ], [ 1.341822005043415, 2.3241039355303674, 9.999999292331042 ], [ 2.683644110086824, 0, 9.999999292331042 ], [ 2.683644110086824, 1.5494026903535736, 12.191185537267582 ], [ 1.341822005043415, 3.873506625883941, 12.191185537267582 ], [ -1.341822005043415, 3.873506625883941, 12.191185537267582 ], [ 0, 1.5494026903535736, 12.191185537267582 ], [ -0.0000968999931426878, 3.13371247823688, 14.320910286553563 ], [ 1.3720477029044365, 0.7572474464119451, 14.320898786554375 ], [ 3.9951924172726145, 0.7573308464060432, 14.320890886554935 ], [ 2.6835772100915576, 3.0988721807024198, 14.381637682256073 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Ru9", "chemical_formula_reduced": "CuRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQwMw==", "lattice_vectors": [ [ 5.367288620173619, 0, 0 ], [ -2.6836438100868447, 4.648207671060749, 0 ], [ 0, 0, 24.382371274535153 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu" ], "system_name": "star" } ]
[ -40416.473777259955 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.3672882895239535, 3.098805115589902, 9.999999375691825 ], [ 4.025466384480532, 0.7747012800595274, 9.999999375691825 ], [ 2.683643979437144, 3.098805115589902, 9.999999375691825 ], [ 1.3418220743937215, 0.7747012800595274, 9.999999375691825 ], [ 2.6836441407365106, 1.5494025554708473, 12.191185637267576 ], [ 5.36728845082332, 1.5494025554708473, 12.191185637267576 ], [ 4.025466045779933, 3.873506391001222, 12.191185637267576 ], [ 6.709110355866743, 3.873506391001222, 12.191185637267576 ], [ -0.20472505419577441, -0.1173861665477128, 14.3899018577993 ], [ 5.074953240717322, 4.554030507421071, 14.456040307764782 ], [ 6.482888679357892, 2.1163471875526527, 14.45378264647899 ], [ 3.8316182895674906, 2.2170313120361413, 14.334487384279639 ], [ -1.5781509375447373, -0.9119000924859767, 16.012038343088836 ], [ 0.5403013113379178, 0.31688598012536134, 15.744462665278256 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Ru9S", "chemical_formula_reduced": "Cu3HRu9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ru", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjEzOQ==", "lattice_vectors": [ [ 5.367288620173619, 0, 0 ], [ 2.6836438100868447, 4.648207671060749, 0 ], [ 0, 0, 24.382371274535153 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "Ru", "Ru", "Ru", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -40767.328237117654 ]
[]
[]
[]
[]
35,835
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.523082
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.014649557429495, 2.014649557429495 ], [ 2.014649557429495, 0, 2.014649557429495 ], [ 2.014649557429495, 2.014649557429495, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuPd3", "chemical_formula_reduced": "AuPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc4NQ==", "lattice_vectors": [ [ 4.029298714859017, 0, 0 ], [ 0, 4.029298714859017, 0 ], [ 0, 0, 4.029298714859017 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Au" ], "system_name": "bulk" } ]
[ -9743.844386136177 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4245723991874264, 2.4674317253875038, 9.999999292331042 ], [ 1.4245723991874264, 2.4674317253875038, 9.999999292331042 ], [ 2.84914469837486, 0, 9.999999292331042 ], [ 2.84914469837486, 1.6449544835916692, 12.326316227704803 ], [ 1.4245723991874264, 4.11238610897918, 12.326316227704803 ], [ -1.4245723991874264, 4.11238610897918, 12.326316227704803 ], [ 0, 1.6449544835916692, 12.326316227704803 ], [ -0.0000042999996957023485, 3.298599666568325, 14.656895562776926 ], [ 1.4320999986547214, 0.8181252421038122, 14.65689946277665 ], [ 4.266193298094723, 0.8181318421033451, 14.656892162777167 ], [ 2.8491391983752488, 3.2899028671837702, 14.730197357589585 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pd9", "chemical_formula_reduced": "AuPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM4OQ==", "lattice_vectors": [ [ 5.698289596749706, 0, 0 ], [ -2.849144798374853, 4.934863650774994, 0 ], [ 0, 0, 24.652632255409618 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Au", "Pd", "Pd", "Pd", "Au", "Pd", "Pd", "Pd", "Au" ], "system_name": "star" } ]
[ -29227.627052963744 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.424572402036571, 0.8224772767741202, 9.99999922989229 ], [ 2.8491448012239973, 3.289909102161617, 9.99999922989229 ], [ 4.273717200411424, 0.8224772767741202, 9.99999922989229 ], [ 5.6982895995988505, 3.289909102161617, 9.99999922989229 ], [ 2.8491447955257083, 1.6449545486133768, 12.326316127704809 ], [ 5.698289593900561, 1.6449545486133768, 12.326316127704809 ], [ 4.273717194713134, 4.112386374000874, 12.326316127704809 ], [ 7.122861993087987, 4.112386374000874, 12.326316127704809 ], [ 2.818674590837185, 0.01772978072995837, 14.698215002978612 ], [ 0.030542310845080318, 0.017747521564782903, 14.698215175547038 ], [ 1.4245858471508748, 2.432007992340412, 14.698154998471702 ], [ 4.273700245150729, 2.4673381715451326, 14.688723271160267 ], [ 7.122847647643927, 4.112439734681529, 16.337770211630765 ], [ 7.122837393571798, 4.11239937243173, 17.70690931652593 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Pd9S", "chemical_formula_reduced": "Au3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjE5NQ==", "lattice_vectors": [ [ 5.698289596749706, 0, 0 ], [ 2.849144798374853, 4.934863650774994, 0 ], [ 0, 0, 24.652632255409618 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Au", "Pd", "Pd", "Pd", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -29577.087415393646 ]
[]
[]
[]
[]
35,856
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.734157
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7893116733759582, 1.7893116733759582 ], [ 1.7893116733759582, 0, 1.7893116733759582 ], [ 1.7893116733759582, 1.7893116733759582, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5OQ==", "lattice_vectors": [ [ 3.578623746751888, 0, 0 ], [ 0, 3.578623746751888, 0 ], [ 0, 0, 3.578623746751888 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os" ], "system_name": "bulk" } ]
[ -14945.05765588198 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 2.530468820926564, 0, 9.999999292331042 ], [ 2.530468820926564, 1.4609667966119078, 12.066118346118198 ], [ 1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ -1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ 0, 1.4609667966119078, 12.066118346118198 ], [ -0.00009769999308607429, 2.9328730924496607, 14.130229400047458 ], [ 1.274764009788902, 0.7249645486965056, 14.130148800053162 ], [ 3.7861886320631646, 0.7250830486881198, 14.130188000050387 ], [ 2.5303966209316733, 2.9219625932217634, 14.115680301077052 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Os3", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ -2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os" ], "system_name": "star" } ]
[ -44829.49905301528 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.060937644383596, 2.921933794684768, 9.999999089669776 ], [ 1.2652344129937507, 0.7304834497669171, 9.999999089669776 ], [ 3.7957032339203147, 0.7304834497669171, 9.999999089669776 ], [ 2.5304688234570327, 2.921933794684768, 9.999999089669776 ], [ 2.5304688183960953, 1.4609668951509338, 12.066118146118214 ], [ 5.060937639322659, 1.4609668951509338, 12.066118146118214 ], [ 3.7957032288593773, 3.6524172400687847, 12.066118146118214 ], [ 6.32617204978594, 3.6524172400687847, 12.066118146118214 ], [ -0.018714433900328516, -0.010893774173898365, 14.157043958995493 ], [ 5.079776559636634, 4.371978347915107, 14.157092175203605 ], [ 6.326209017404946, 2.2130546441878054, 14.157062082304948 ], [ 3.7957532208014033, 2.1913458258851004, 14.057323404915717 ], [ 1.2652800449379986, 0.7304332699369193, 15.811841765531286 ], [ 1.265256423011555, 0.7304965897031853, 17.180640645055465 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Os3S", "chemical_formula_reduced": "Co9HOs3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjA5Mw==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ 2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Co", "Co", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -45179.17049061234 ]
[]
[]
[]
[]
35,868
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.642234
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0550286545719914, 2.0550286545719914 ], [ 2.0550286545719914, 0, 2.0550286545719914 ], [ 2.0550286545719914, 2.0550286545719914, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Fe", "chemical_formula_reduced": "Au3Fe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM1MA==", "lattice_vectors": [ [ 4.1100577091439545, 0, 0 ], [ 0, 4.1100577091439545, 0 ], [ 0, 0, 4.1100577091439545 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Fe" ], "system_name": "bulk" } ]
[ -8183.4979705008645 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4531246971668688, 2.5168858218877905, 9.999999292331042 ], [ 1.4531246971668688, 2.5168858218877905, 9.999999292331042 ], [ 2.9062493943337375, 0, 9.999999292331042 ], [ 2.9062493943337375, 1.677923881258527, 12.372942024405239 ], [ 1.4531246971668688, 4.194809703146318, 12.372942024405239 ], [ -1.4531246971668688, 4.194809703146318, 12.372942024405239 ], [ 0, 1.677923881258527, 12.372942024405239 ], [ -2.9999997876993126e-7, 3.334798464006648, 14.824098850944468 ], [ 1.4348960984568502, 0.8494858398845199, 14.82409895094446 ], [ 4.377603190210589, 0.849485539884541, 14.824097350944573 ], [ 2.9062493943337375, 3.355847862517047, 14.578228868343924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au9Fe3", "chemical_formula_reduced": "Au3Fe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU4MA==", "lattice_vectors": [ [ 5.812498588667489, 0, 0 ], [ -2.9062497943337093, 5.033771643775581, 0 ], [ 0, 0, 24.745884248810462 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe" ], "system_name": "star" } ]
[ -24548.131201600372 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.453124733406449, 0.8389619423071873, 9.999999398746914 ], [ 2.9062496305733037, 3.3558477641949778, 9.999999398746914 ], [ 4.359374027740193, 0.8389619423071873, 9.999999398746914 ], [ 5.8124989249070484, 3.3558477641949778, 9.999999398746914 ], [ 2.90624945809415, 1.6779238795806033, 12.372942124405231 ], [ 5.812498752427894, 1.6779238795806033, 12.372942124405231 ], [ 4.3593743552610045, 4.194809701468394, 12.372942124405231 ], [ 7.265623649594749, 4.194809701468394, 12.372942124405231 ], [ 2.8686576676201745, 0.04627352975291771, 14.897143201428454 ], [ -0.01559174102741781, -0.01290656532578237, 14.704481471799724 ], [ 1.3888292076065705, 2.6224372730375336, 14.685751732691832 ], [ 4.386192793213846, 2.610703430525373, 14.741737464609333 ], [ 3.9218525853165684, 1.7459650185255025, 16.811563944254257 ], [ 2.9620242276327144, 2.62037144839133, 17.194222197540466 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu9Fe3S", "chemical_formula_reduced": "Au9Fe3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDk5Mw==", "lattice_vectors": [ [ 5.812498588667489, 0, 0 ], [ 2.9062497943337093, 5.033771643775581, 0 ], [ 0, 0, 24.745884248810462 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Au", "Au", "Au", "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -24897.71071682977 ]
[]
[]
[]
[]
35,874
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.087044
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0937079518347774, 2.0937079518347774, 0 ], [ 2.0937079518347774, 0, 2.1154220502981373 ], [ 0, 2.0937079518347774, 2.1154220502981373 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Au2", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE1Ng==", "lattice_vectors": [ [ 4.1874157036695685, 0, 0 ], [ 0, 4.1874157036695685, 0 ], [ 0, 0, 4.230843700596304 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au" ], "system_name": "bulk" } ]
[ -11249.285666001992 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.960941990463312, 0, 9.999999292331042 ], [ 1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ -1.480470995231656, 2.5819970172800732, 9.999999292331042 ], [ 2.960941990463312, 1.6977512798554035, 12.425863620660142 ], [ 0, 1.6977512798554035, 12.425863620660142 ], [ -1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 1.480470995231656, 4.279748297135477, 12.425863620660142 ], [ 0.000002699999808929381, 3.3995690594230337, 14.893014346067531 ], [ 2.960942990463241, 3.399580259422241, 14.893018846067214 ], [ 4.441430685693715, 0.832506741086078, 14.867153347897634 ], [ 1.4804672952319178, 0.832510841085788, 14.867155147897506 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Au6", "chemical_formula_reduced": "AgAu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTczMg==", "lattice_vectors": [ [ 5.921883580926653, 0, 0 ], [ -2.9609417904633264, 5.163993634560175, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Au", "Au" ], "system_name": "star" } ]
[ -33744.75300782961 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.472819983059079, 4.257630707488449, 9.999999270220524 ], [ -1.5035038063157113, 4.257630707488449, 9.999999270220524 ], [ -0.03068391054261077, 1.6889773892640836, 9.999999270220524 ], [ 2.9456398788321794, 1.6889773892640836, 9.999999270220524 ], [ 4.449143733240023, 0.8444886920633884, 12.425863620660142 ], [ 1.4728199438652332, 0.8444886920633884, 12.425863620660142 ], [ 4.809213272061186e-8, 3.413142010287754, 12.425863620660142 ], [ 2.9763238374669223, 3.413142010287754, 12.425863620660142 ], [ 0.0017436148430097812, 0.0010017850687207754, 14.886995131783097 ], [ 2.9259253325002446, -0.010827890923029717, 14.826117918253395 ], [ -1.484822789460901, 2.561758816402146, 14.90443945379596 ], [ 1.4687064809179782, 2.5306269385402254, 14.826070277492274 ], [ -0.733908671283158, -0.42079207054402323, 17.203983841512944 ], [ 3.337385481313909, 5.326743513791892, 17.778598023268582 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Au6S", "chemical_formula_reduced": "Ag6Au6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODAzNw==", "lattice_vectors": [ [ 5.95264757874958, 0, 0 ], [ -2.945639791546201, 5.137306636448731, 0 ], [ 0, 0, 24.851727241320283 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Au", "Au", "Ag", "Au", "Ag", "Ag", "Au", "Ag", "Au", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -34093.60324450178 ]
[]
[]
[]
[]
35,876
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.957553
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7893116733759582, 1.7893116733759582 ], [ 1.7893116733759582, 0, 1.7893116733759582 ], [ 1.7893116733759582, 1.7893116733759582, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5OQ==", "lattice_vectors": [ [ 3.578623746751888, 0, 0 ], [ 0, 3.578623746751888, 0 ], [ 0, 0, 3.578623746751888 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os" ], "system_name": "bulk" } ]
[ -14945.05765588198 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 2.530468820926564, 0, 9.999999292331042 ], [ 2.530468820926564, 1.4609667966119078, 12.066118346118198 ], [ 1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ -1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ 0, 1.4609667966119078, 12.066118346118198 ], [ -0.00009769999308607429, 2.9328730924496607, 14.130229400047458 ], [ 1.274764009788902, 0.7249645486965056, 14.130148800053162 ], [ 3.7861886320631646, 0.7250830486881198, 14.130188000050387 ], [ 2.5303966209316733, 2.9219625932217634, 14.115680301077052 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Os3", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ -2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os" ], "system_name": "star" } ]
[ -44829.49905301528 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.060937644383596, 2.921933794684768, 9.999999089669776 ], [ 1.2652344129937507, 0.7304834497669171, 9.999999089669776 ], [ 3.7957032339203147, 0.7304834497669171, 9.999999089669776 ], [ 2.5304688234570327, 2.921933794684768, 9.999999089669776 ], [ 2.5304688183960953, 1.4609668951509338, 12.066118146118214 ], [ 5.060937639322659, 1.4609668951509338, 12.066118146118214 ], [ 3.7957032288593773, 3.6524172400687847, 12.066118146118214 ], [ 6.32617204978594, 3.6524172400687847, 12.066118146118214 ], [ 0.1748470778750112, 0.09973844080078265, 14.275923167864383 ], [ 5.176686602237302, 4.495242108975298, 14.228852275686926 ], [ 6.482929623401578, 2.23549163761112, 14.230308101105726 ], [ 3.962284522739425, 2.286456550312215, 14.125951068731597 ], [ -1.1322327617369385, -0.6530741172889687, 15.93607586936895 ], [ 0.19380927503853423, 0.11562536445916531, 16.00503182812735 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Os3S", "chemical_formula_reduced": "Co9HOs3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjEwMw==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ 2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Co", "Co", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -45179.39388641384 ]
[]
[]
[]
[]
35,885
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.073485
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0550286545719914, 2.0550286545719914 ], [ 2.0550286545719914, 0, 2.0550286545719914 ], [ 2.0550286545719914, 2.0550286545719914, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Fe", "chemical_formula_reduced": "Au3Fe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM1MA==", "lattice_vectors": [ [ 4.1100577091439545, 0, 0 ], [ 0, 4.1100577091439545, 0 ], [ 0, 0, 4.1100577091439545 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Fe" ], "system_name": "bulk" } ]
[ -8183.4979705008645 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4531246971668688, 2.5168858218877905, 9.999999292331042 ], [ 1.4531246971668688, 2.5168858218877905, 9.999999292331042 ], [ 2.9062493943337375, 0, 9.999999292331042 ], [ 2.9062493943337375, 1.677923881258527, 12.372942024405239 ], [ 1.4531246971668688, 4.194809703146318, 12.372942024405239 ], [ -1.4531246971668688, 4.194809703146318, 12.372942024405239 ], [ 0, 1.677923881258527, 12.372942024405239 ], [ -2.9999997876993126e-7, 3.334798464006648, 14.824098850944468 ], [ 1.4348960984568502, 0.8494858398845199, 14.82409895094446 ], [ 4.377603190210589, 0.849485539884541, 14.824097350944573 ], [ 2.9062493943337375, 3.355847862517047, 14.578228868343924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au9Fe3", "chemical_formula_reduced": "Au3Fe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU4MA==", "lattice_vectors": [ [ 5.812498588667489, 0, 0 ], [ -2.9062497943337093, 5.033771643775581, 0 ], [ 0, 0, 24.745884248810462 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe" ], "system_name": "star" } ]
[ -24548.131201600372 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.453124733406449, 0.8389619423071873, 9.999999398746914 ], [ 2.9062496305733037, 3.3558477641949778, 9.999999398746914 ], [ 4.359374027740193, 0.8389619423071873, 9.999999398746914 ], [ 5.8124989249070484, 3.3558477641949778, 9.999999398746914 ], [ 2.90624945809415, 1.6779238795806033, 12.372942124405231 ], [ 5.812498752427894, 1.6779238795806033, 12.372942124405231 ], [ 4.3593743552610045, 4.194809701468394, 12.372942124405231 ], [ 7.265623649594749, 4.194809701468394, 12.372942124405231 ], [ 2.8975096800751485, 0.004976779281224754, 14.849098027832248 ], [ -0.019130226533718157, -0.03326041458275154, 14.71936678931426 ], [ 1.4723484375406692, 2.5500229493354425, 14.719379533444647 ], [ 4.354225852541358, 2.5198123661135923, 14.602366615357523 ], [ 2.999530643659779, -0.05372871670558523, 17.27105826711656 ], [ 1.858682539864562, 0.6048320516232502, 17.57692108356861 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu9Fe3S", "chemical_formula_reduced": "Au9Fe3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDk5OQ==", "lattice_vectors": [ [ 5.812498588667489, 0, 0 ], [ 2.9062497943337093, 5.033771643775581, 0 ], [ 0, 0, 24.745884248810462 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Au", "Au", "Au", "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -24896.994997296948 ]
[]
[]
[]
[]
35,890
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.914085
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7893116733759582, 1.7893116733759582 ], [ 1.7893116733759582, 0, 1.7893116733759582 ], [ 1.7893116733759582, 1.7893116733759582, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5OQ==", "lattice_vectors": [ [ 3.578623746751888, 0, 0 ], [ 0, 3.578623746751888, 0 ], [ 0, 0, 3.578623746751888 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os" ], "system_name": "bulk" } ]
[ -14945.05765588198 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 2.530468820926564, 0, 9.999999292331042 ], [ 2.530468820926564, 1.4609667966119078, 12.066118346118198 ], [ 1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ -1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ 0, 1.4609667966119078, 12.066118346118198 ], [ -0.00009769999308607429, 2.9328730924496607, 14.130229400047458 ], [ 1.274764009788902, 0.7249645486965056, 14.130148800053162 ], [ 3.7861886320631646, 0.7250830486881198, 14.130188000050387 ], [ 2.5303966209316733, 2.9219625932217634, 14.115680301077052 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Os3", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ -2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os" ], "system_name": "star" } ]
[ -44829.49905301528 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.060937644383596, 2.921933794684768, 9.999999089669776 ], [ 1.2652344129937507, 0.7304834497669171, 9.999999089669776 ], [ 3.7957032339203147, 0.7304834497669171, 9.999999089669776 ], [ 2.5304688234570327, 2.921933794684768, 9.999999089669776 ], [ 2.5304688183960953, 1.4609668951509338, 12.066118146118214 ], [ 5.060937639322659, 1.4609668951509338, 12.066118146118214 ], [ 3.7957032288593773, 3.6524172400687847, 12.066118146118214 ], [ 6.32617204978594, 3.6524172400687847, 12.066118146118214 ], [ 0.038121401446630565, 0.0219835867298517, 14.076035516804481 ], [ 5.101383101778962, 4.41745416400416, 14.144507527696275 ], [ 6.376343374216413, 2.209135559580571, 14.144558977624051 ], [ 3.7715706006681193, 2.1774679800739314, 14.093667228474441 ], [ 5.215541897842783, 3.0112727692343526, 15.804688222594942 ], [ 5.631206124773133, 3.250992077504974, 17.101614641943623 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Os3S", "chemical_formula_reduced": "Co9HOs3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjA5Nw==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ 2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Co", "Co", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -45179.35041881319 ]
[]
[]
[]
[]
35,906
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.606879
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0550286545719914, 2.0550286545719914 ], [ 2.0550286545719914, 0, 2.0550286545719914 ], [ 2.0550286545719914, 2.0550286545719914, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Fe", "chemical_formula_reduced": "Au3Fe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM1MA==", "lattice_vectors": [ [ 4.1100577091439545, 0, 0 ], [ 0, 4.1100577091439545, 0 ], [ 0, 0, 4.1100577091439545 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Fe" ], "system_name": "bulk" } ]
[ -8183.4979705008645 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4531246971668688, 2.5168858218877905, 9.999999292331042 ], [ 1.4531246971668688, 2.5168858218877905, 9.999999292331042 ], [ 2.9062493943337375, 0, 9.999999292331042 ], [ 2.9062493943337375, 1.677923881258527, 12.372942024405239 ], [ 1.4531246971668688, 4.194809703146318, 12.372942024405239 ], [ -1.4531246971668688, 4.194809703146318, 12.372942024405239 ], [ 0, 1.677923881258527, 12.372942024405239 ], [ -2.9999997876993126e-7, 3.334798464006648, 14.824098850944468 ], [ 1.4348960984568502, 0.8494858398845199, 14.82409895094446 ], [ 4.377603190210589, 0.849485539884541, 14.824097350944573 ], [ 2.9062493943337375, 3.355847862517047, 14.578228868343924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au9Fe3", "chemical_formula_reduced": "Au3Fe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU4MA==", "lattice_vectors": [ [ 5.812498588667489, 0, 0 ], [ -2.9062497943337093, 5.033771643775581, 0 ], [ 0, 0, 24.745884248810462 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe" ], "system_name": "star" } ]
[ -24548.131201600372 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.453124733406449, 0.8389619423071873, 9.999999398746914 ], [ 2.9062496305733037, 3.3558477641949778, 9.999999398746914 ], [ 4.359374027740193, 0.8389619423071873, 9.999999398746914 ], [ 5.8124989249070484, 3.3558477641949778, 9.999999398746914 ], [ 2.90624945809415, 1.6779238795806033, 12.372942124405231 ], [ 5.812498752427894, 1.6779238795806033, 12.372942124405231 ], [ 4.3593743552610045, 4.194809701468394, 12.372942124405231 ], [ 7.265623649594749, 4.194809701468394, 12.372942124405231 ], [ 2.9318170805126176, -0.20594932185681677, 14.74641399130644 ], [ -0.025567141217716666, -0.2059509225961995, 14.74641188790628 ], [ 1.45312234871411, 2.3446340775459005, 14.819526374458425 ], [ 4.359371170426397, 2.355679959521278, 14.77886351678075 ], [ 4.359374734656061, 1.957816045000458, 16.981279854746205 ], [ 4.35937446390155, 3.2696964790278895, 17.32472357746805 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu9Fe3S", "chemical_formula_reduced": "Au9Fe3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDk4Mw==", "lattice_vectors": [ [ 5.812498588667489, 0, 0 ], [ 2.9062497943337093, 5.033771643775581, 0 ], [ 0, 0, 24.745884248810462 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Au", "Au", "Au", "Au", "Au", "Au", "Fe", "Au", "Au", "Au", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -24897.675361350826 ]
[]
[]
[]
[]
35,911
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-2.337964
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7893116733759582, 1.7893116733759582 ], [ 1.7893116733759582, 0, 1.7893116733759582 ], [ 1.7893116733759582, 1.7893116733759582, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Os", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc5OQ==", "lattice_vectors": [ [ 3.578623746751888, 0, 0 ], [ 0, 3.578623746751888, 0 ], [ 0, 0, 3.578623746751888 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os" ], "system_name": "bulk" } ]
[ -14945.05765588198 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 1.265234410463282, 2.1914502449178577, 9.999999292331042 ], [ 2.530468820926564, 0, 9.999999292331042 ], [ 2.530468820926564, 1.4609667966119078, 12.066118346118198 ], [ 1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ -1.265234410463282, 3.6524170415297657, 12.066118346118198 ], [ 0, 1.4609667966119078, 12.066118346118198 ], [ -0.00009769999308607429, 2.9328730924496607, 14.130229400047458 ], [ 1.274764009788902, 0.7249645486965056, 14.130148800053162 ], [ 3.7861886320631646, 0.7250830486881198, 14.130188000050387 ], [ 2.5303966209316733, 2.9219625932217634, 14.115680301077052 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Os3", "chemical_formula_reduced": "Co3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNQ==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ -2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os" ], "system_name": "star" } ]
[ -44829.49905301528 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.060937644383596, 2.921933794684768, 9.999999089669776 ], [ 1.2652344129937507, 0.7304834497669171, 9.999999089669776 ], [ 3.7957032339203147, 0.7304834497669171, 9.999999089669776 ], [ 2.5304688234570327, 2.921933794684768, 9.999999089669776 ], [ 2.5304688183960953, 1.4609668951509338, 12.066118146118214 ], [ 5.060937639322659, 1.4609668951509338, 12.066118146118214 ], [ 3.7957032288593773, 3.6524172400687847, 12.066118146118214 ], [ 6.32617204978594, 3.6524172400687847, 12.066118146118214 ], [ 0.08072666712050196, 0.04659625643850135, 14.119669785476034 ], [ 5.176566784538631, 4.465297342540217, 14.207771970921858 ], [ 6.45495291700648, 2.24928435434219, 14.207633355356597 ], [ 3.9422329891141192, 2.2765736045244136, 14.146494189916798 ], [ 5.239334823247177, 3.0243089359457476, 15.868848188977095 ], [ 2.724832526744701, 1.572327000357679, 15.157214048492802 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Os3S", "chemical_formula_reduced": "Co9HOs3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Os", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MjA4Nw==", "lattice_vectors": [ [ 5.060937641853128, 0, 0 ], [ 2.530468820926564, 4.382900689835702, 0 ], [ 0, 0, 24.132236292236428 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Os", "Co", "Co", "Co", "Co", "Co", "Os", "Co", "Co", "Co", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -45180.774297740056 ]
[]
[]
[]
[]
35,926
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.488592
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8093142719604365, 1.8093142719604365 ], [ 1.8093142719604365, 0, 1.8093142719604365 ], [ 1.8093142719604365, 1.8093142719604365, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuFe3", "chemical_formula_reduced": "CuFe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg4NA==", "lattice_vectors": [ [ 3.6186287439208584, 0, 0 ], [ 0, 3.6186287439208584, 0 ], [ 0, 0, 3.6186287439208584 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Cu" ], "system_name": "bulk" } ]
[ -15769.53595794834 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.279378409462355, 2.2159483431842033, 9.999999292331042 ], [ 1.279378409462355, 2.2159483431842033, 9.999999292331042 ], [ 2.5587567189247173, 0, 9.999999292331042 ], [ 2.5587567189247173, 1.4772988954561355, 12.08921544448369 ], [ 1.279378409462355, 3.693247238640339, 12.08921544448369 ], [ -1.279378409462355, 3.693247238640339, 12.08921544448369 ], [ 0, 1.4772988954561355, 12.08921544448369 ], [ -0.000055899996044130524, 2.9529471910290788, 14.170234497216422 ], [ 1.2778751095687388, 0.7394338476725583, 14.170197897219012 ], [ 3.8395654282858542, 0.7394542476711147, 14.170281797213075 ], [ 2.558861418917308, 2.9546548909082304, 14.242106892130234 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Fe9", "chemical_formula_reduced": "CuFe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDU2MQ==", "lattice_vectors": [ [ 5.11751363784942, 0, 0 ], [ -2.55875681892471, 4.431896686368407, 0 ], [ 0, 0, 24.17843128896735 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Cu", "Fe", "Fe", "Fe", "Cu", "Fe", "Fe", "Fe", "Cu" ], "system_name": "star" } ]
[ -47303.062551778974 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.117513640408177, 2.95459779238957, 9.99999946727445 ], [ 3.838135230945822, 0.7386494492053666, 9.99999946727445 ], [ 2.558756821483467, 2.95459779238957, 9.99999946727445 ], [ 1.2793784120211118, 0.7386494492053666, 9.99999946727445 ], [ 2.5587568163659533, 1.4772988939788367, 12.089215644483675 ], [ 5.117513635290663, 1.4772988939788367, 12.089215644483675 ], [ 3.8381352258283084, 3.69324723716304, 12.089215644483675 ], [ 6.396892044753018, 3.69324723716304, 12.089215644483675 ], [ -0.06758690282356135, -0.038977037807426826, 14.130407702686366 ], [ 2.6264639730837334, -0.03896299755872441, 14.130379583170775 ], [ 1.2794518253130036, 2.2940684465127217, 14.130423684629447 ], [ 3.8381654345113123, 2.2160107575852375, 14.201619106548039 ], [ 1.2794822566078512, 0.7386405145016469, 15.630969118487355 ], [ 1.279741704314263, 0.7384860540383336, 17.008532944225298 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Fe9S", "chemical_formula_reduced": "Cu3Fe9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTYwOQ==", "lattice_vectors": [ [ 5.11751363784942, 0, 0 ], [ 2.55875681892471, 4.431896686368407, 0 ], [ 0, 0, 24.17843128896735 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Cu", "Fe", "Fe", "Fe", "Cu", "Fe", "Fe", "Fe", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -47652.48842486828 ]
[]
[]
[]
[]
35,964
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.503259
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8093142719604365, 1.8093142719604365 ], [ 1.8093142719604365, 0, 1.8093142719604365 ], [ 1.8093142719604365, 1.8093142719604365, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuFe3", "chemical_formula_reduced": "CuFe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg4NA==", "lattice_vectors": [ [ 3.6186287439208584, 0, 0 ], [ 0, 3.6186287439208584, 0 ], [ 0, 0, 3.6186287439208584 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Cu" ], "system_name": "bulk" } ]
[ -15769.53595794834 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.279378409462355, 2.2159483431842033, 9.999999292331042 ], [ 1.279378409462355, 2.2159483431842033, 9.999999292331042 ], [ 2.5587567189247173, 0, 9.999999292331042 ], [ 2.5587567189247173, 1.4772988954561355, 12.08921544448369 ], [ 1.279378409462355, 3.693247238640339, 12.08921544448369 ], [ -1.279378409462355, 3.693247238640339, 12.08921544448369 ], [ 0, 1.4772988954561355, 12.08921544448369 ], [ -0.000055899996044130524, 2.9529471910290788, 14.170234497216422 ], [ 1.2778751095687388, 0.7394338476725583, 14.170197897219012 ], [ 3.8395654282858542, 0.7394542476711147, 14.170281797213075 ], [ 2.558861418917308, 2.9546548909082304, 14.242106892130234 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Fe9", "chemical_formula_reduced": "CuFe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDU2MQ==", "lattice_vectors": [ [ 5.11751363784942, 0, 0 ], [ -2.55875681892471, 4.431896686368407, 0 ], [ 0, 0, 24.17843128896735 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Cu", "Fe", "Fe", "Fe", "Cu", "Fe", "Fe", "Fe", "Cu" ], "system_name": "star" } ]
[ -47303.062551778974 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.117513640408177, 2.95459779238957, 9.99999946727445 ], [ 3.838135230945822, 0.7386494492053666, 9.99999946727445 ], [ 2.558756821483467, 2.95459779238957, 9.99999946727445 ], [ 1.2793784120211118, 0.7386494492053666, 9.99999946727445 ], [ 2.5587568163659533, 1.4772988939788367, 12.089215644483675 ], [ 5.117513635290663, 1.4772988939788367, 12.089215644483675 ], [ 3.8381352258283084, 3.69324723716304, 12.089215644483675 ], [ 6.396892044753018, 3.69324723716304, 12.089215644483675 ], [ 0.0990029352327961, 0.0573223689044266, 14.129955300058516 ], [ 2.4598339369577507, 0.05721047237688917, 14.129942437133073 ], [ 1.2793225159784023, 2.1014811560203994, 14.129968791623176 ], [ 3.838161053919639, 2.2157630145604696, 14.192759452327685 ], [ 6.396967671369558, 3.6933207268738935, 15.623124740775259 ], [ 6.39702824737849, 3.693273092848308, 17.000060072370275 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Fe9S", "chemical_formula_reduced": "Cu3Fe9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTYwNQ==", "lattice_vectors": [ [ 5.11751363784942, 0, 0 ], [ 2.55875681892471, 4.431896686368407, 0 ], [ 0, 0, 24.17843128896735 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Cu", "Fe", "Fe", "Fe", "Cu", "Fe", "Fe", "Fe", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -47652.503091259954 ]
[]
[]
[]
[]
35,984
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.174237
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7901305733180073, 1.7901305733180073 ], [ 1.7901305733180073, 0, 1.7901305733180073 ], [ 1.7901305733180073, 1.7901305733180073, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Rh", "chemical_formula_reduced": "Co3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyNg==", "lattice_vectors": [ [ 3.580260746636043, 0, 0 ], [ 0, 3.580260746636043, 0 ], [ 0, 0, 3.580260746636043 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Rh" ], "system_name": "bulk" } ]
[ -14569.67634102971 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265813510422301, 2.1924532448468788, 9.999999292331042 ], [ 1.265813510422301, 2.1924532448468788, 9.999999292331042 ], [ 2.531626920844609, 0, 9.999999292331042 ], [ 2.531626920844609, 1.4616354965645857, 12.067064046051275 ], [ 1.265813510422301, 3.6540887414114644, 12.067064046051275 ], [ -1.265813510422301, 3.6540887414114644, 12.067064046051275 ], [ 0, 1.4616354965645857, 12.067064046051275 ], [ -0.000010299999271100972, 2.9487665913249272, 14.143787999087957 ], [ 1.2879083088587204, 0.7180631491848963, 14.143626099099414 ], [ 3.7753750328284092, 0.7180906491829503, 14.14372749909224 ], [ 2.5314179208593988, 2.9234532931162707, 14.22309099347593 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Rh3", "chemical_formula_reduced": "Co3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ2MQ==", "lattice_vectors": [ [ 5.063253641689232, 0, 0 ], [ -2.531626820844616, 4.384906689693743, 0 ], [ 0, 0, 24.134128292102535 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Rh", "Co", "Co", "Co", "Rh", "Co", "Co", "Co", "Rh" ], "system_name": "star" } ]
[ -43705.662007132094 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.063253644220858, 2.923271127924131, 9.999999371400616 ], [ 2.531626823376243, 2.923271127924131, 9.999999371400616 ], [ 3.7974402337985507, 0.7308177830772593, 9.999999371400616 ], [ 1.2658134129539347, 0.7308177830772593, 9.999999371400616 ], [ 2.531626818312989, 1.4616355617696122, 12.067064146051267 ], [ 5.0632536391576055, 1.4616355617696122, 12.067064146051267 ], [ 3.7974402287352973, 3.6540889066164834, 12.067064146051267 ], [ 6.329067049579914, 3.6540889066164834, 12.067064146051267 ], [ 6.330678599670378, 2.20524196905643, 14.170342807691554 ], [ 3.79252566260005, 2.197235388150544, 14.175028907247903 ], [ 2.515203917153249, 0.010623572146615723, 14.112593458807796 ], [ -0.012660334087930394, -0.007777294135081997, 14.17425516709486 ], [ 1.1158186706236237, 0.8173969413028046, 15.941938469560679 ], [ 2.3405974355740913, 0.10995898958544309, 15.977149173239598 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Rh3S", "chemical_formula_reduced": "Co9HRh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Rh", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTg4Nw==", "lattice_vectors": [ [ 5.063253641689232, 0, 0 ], [ 2.531626820844616, 4.384906689693743, 0 ], [ 0, 0, 24.134128292102535 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Rh", "Co", "Co", "Co", "Rh", "Co", "Rh", "Co", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -44055.773525052486 ]
[]
[]
[]
[]
36,034
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.713752
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7901305733180073, 1.7901305733180073 ], [ 1.7901305733180073, 0, 1.7901305733180073 ], [ 1.7901305733180073, 1.7901305733180073, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Rh", "chemical_formula_reduced": "Co3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyNg==", "lattice_vectors": [ [ 3.580260746636043, 0, 0 ], [ 0, 3.580260746636043, 0 ], [ 0, 0, 3.580260746636043 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Rh" ], "system_name": "bulk" } ]
[ -14569.67634102971 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.265813510422301, 2.1924532448468788, 9.999999292331042 ], [ 1.265813510422301, 2.1924532448468788, 9.999999292331042 ], [ 2.531626920844609, 0, 9.999999292331042 ], [ 2.531626920844609, 1.4616354965645857, 12.067064046051275 ], [ 1.265813510422301, 3.6540887414114644, 12.067064046051275 ], [ -1.265813510422301, 3.6540887414114644, 12.067064046051275 ], [ 0, 1.4616354965645857, 12.067064046051275 ], [ -0.000010299999271100972, 2.9487665913249272, 14.143787999087957 ], [ 1.2879083088587204, 0.7180631491848963, 14.143626099099414 ], [ 3.7753750328284092, 0.7180906491829503, 14.14372749909224 ], [ 2.5314179208593988, 2.9234532931162707, 14.22309099347593 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Rh3", "chemical_formula_reduced": "Co3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ2MQ==", "lattice_vectors": [ [ 5.063253641689232, 0, 0 ], [ -2.531626820844616, 4.384906689693743, 0 ], [ 0, 0, 24.134128292102535 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Rh", "Co", "Co", "Co", "Rh", "Co", "Co", "Co", "Rh" ], "system_name": "star" } ]
[ -43705.662007132094 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.063253644220858, 2.923271127924131, 9.999999371400616 ], [ 2.531626823376243, 2.923271127924131, 9.999999371400616 ], [ 3.7974402337985507, 0.7308177830772593, 9.999999371400616 ], [ 1.2658134129539347, 0.7308177830772593, 9.999999371400616 ], [ 2.531626818312989, 1.4616355617696122, 12.067064146051267 ], [ 5.0632536391576055, 1.4616355617696122, 12.067064146051267 ], [ 3.7974402287352973, 3.6540889066164834, 12.067064146051267 ], [ 6.329067049579914, 3.6540889066164834, 12.067064146051267 ], [ 1.2657851144293313, 2.114355810778347, 14.16085609214011 ], [ 3.79739129238885, 2.192415112845444, 14.175427241035367 ], [ 2.463973491493331, 0.039033505366528796, 14.160853075374073 ], [ 0.06758422100232914, 0.039025472217473274, 14.160861087904667 ], [ 6.32904231052262, 3.6541062357677214, 15.784180599410027 ], [ 6.329018986644719, 3.654060005696492, 17.15571386687908 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Rh3S", "chemical_formula_reduced": "Co9HRh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Rh", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTg3NQ==", "lattice_vectors": [ [ 5.063253641689232, 0, 0 ], [ 2.531626820844616, 4.384906689693743, 0 ], [ 0, 0, 24.134128292102535 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Rh", "Co", "Co", "Co", "Rh", "Co", "Rh", "Co", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -44055.31304000085 ]
[]
[]
[]
[]
36,056
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.989536
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9524142618336937, 1.9524142618336937 ], [ 1.9524142618336937, 0, 1.9524142618336937 ], [ 1.9524142618336937, 1.9524142618336937, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt", "chemical_formula_reduced": "Ir3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg4Nw==", "lattice_vectors": [ [ 3.904828723667373, 0, 0 ], [ 0, 3.904828723667373, 0 ], [ 0, 0, 3.904828723667373 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Pt" ], "system_name": "bulk" } ]
[ -10373.347213445588 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3805653023016722, 2.3912093307815265, 9.999999292331042 ], [ 1.3805653023016722, 2.3912093307815265, 9.999999292331042 ], [ 2.761130704603337, 0, 9.999999292331042 ], [ 2.761130704603337, 1.594139587187682, 12.254453032790337 ], [ 1.3805653023016722, 3.9853489179692083, 12.254453032790337 ], [ -1.3805653023016722, 3.9853489179692083, 12.254453032790337 ], [ 0, 1.594139587187682, 12.254453032790337 ], [ -0.0000015999998867729666, 3.2091152729008576, 14.449344177464694 ], [ 1.398609601024733, 0.7866522443310586, 14.4493426774648 ], [ 4.123651108181991, 0.7866534443309737, 14.449343777464723 ], [ 2.761133904603111, 3.1882773743754913, 14.535669171355742 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Pt3", "chemical_formula_reduced": "Ir3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDU2Nw==", "lattice_vectors": [ [ 5.52226160920666, 0, 0 ], [ -2.76113080460333, 4.782418661563053, 0 ], [ 0, 0, 24.508906265580663 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt" ], "system_name": "star" } ]
[ -31113.178822385133 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3805654050627956, 0.797069778521315, 9.999999355711674 ], [ 2.7611308073644603, 3.1882791093028415, 9.999999355711674 ], [ 4.141696209666126, 0.797069778521315, 9.999999355711674 ], [ 5.5222616119677905, 3.1882791093028415, 9.999999355711674 ], [ 2.7611308018421994, 1.5941395522602115, 12.254453132790331 ], [ 5.522261606445529, 1.5941395522602115, 12.254453132790331 ], [ 4.141696204143864, 3.985348883041738, 12.254453132790331 ], [ 6.9028270087471935, 3.985348883041738, 12.254453132790331 ], [ -0.046226371493908944, -0.026702873717770383, 14.506928526446323 ], [ 2.8073543486992945, -0.02669388277068665, 14.506926149082418 ], [ 1.380571647979545, 2.444583868152882, 14.50692470305695 ], [ 4.141686081838333, 2.3912210716193405, 14.510038167455487 ], [ 1.3805638836797223, 0.7970725666713947, 16.081530022222008 ], [ 1.3805713194049791, 0.7970636474605909, 17.4656256032544 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Pt3S", "chemical_formula_reduced": "HIr9Pt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTU3NQ==", "lattice_vectors": [ [ 5.52226160920666, 0, 0 ], [ 2.76113080460333, 4.782418661563053, 0 ], [ 0, 0, 24.508906265580663 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -31463.105639364003 ]
[]
[]
[]
[]
36,302
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-2.238219
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9122493646760388, 1.9122493646760388 ], [ 1.9122493646760388, 0, 1.9122493646760388 ], [ 1.9122493646760388, 1.9122493646760388, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuOs3", "chemical_formula_reduced": "CuOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzkyNg==", "lattice_vectors": [ [ 3.8244987293520776, 0, 0 ], [ 0, 3.8244987293520776, 0 ], [ 0, 0, 3.8244987293520776 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Cu" ], "system_name": "bulk" } ]
[ -13664.3336361906 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3521645043115087, 2.3420175342626774, 9.999999292331042 ], [ 1.3521645043115087, 2.3420175342626774, 9.999999292331042 ], [ 2.7043290086230174, 0, 9.999999292331042 ], [ 2.7043290086230174, 1.561345089508447, 12.208074636072393 ], [ 1.3521645043115087, 3.903362623771124, 12.208074636072393 ], [ -1.3521645043115087, 3.903362623771124, 12.208074636072393 ], [ 0, 1.561345089508447, 12.208074636072393 ], [ -0.00005939999579644639, 3.1602147763613946, 14.354251284194124 ], [ 1.384652202012455, 0.7618986460827941, 14.35425798419365 ], [ 4.023974815235774, 0.7619497460791779, 14.354258084193642 ], [ 2.704261308627808, 3.1226991790162573, 14.410776880193982 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Os9", "chemical_formula_reduced": "CuOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDYzOQ==", "lattice_vectors": [ [ 5.408657617246063, 0, 0 ], [ -2.7043288086230315, 4.684034668525383, 0 ], [ 0, 0, 24.416149272144786 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Cu", "Os", "Os", "Os", "Cu", "Os", "Os", "Os", "Cu" ], "system_name": "star" } ]
[ -40987.193298017526 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.408657619950391, 3.1226897805782667, 9.999999273248456 ], [ 4.056493215638876, 0.7806724463155753, 9.999999273248456 ], [ 2.7043288113273602, 3.1226897805782667, 9.999999273248456 ], [ 1.3521644070158445, 0.7806724463155753, 9.999999273248456 ], [ 2.7043288059187027, 1.5613448879471161, 12.208074636072393 ], [ 5.408657614541735, 1.5613448879471161, 12.208074636072393 ], [ 4.056493210230219, 3.903362222209808, 12.208074636072393 ], [ 6.760822018853251, 3.903362222209808, 12.208074636072393 ], [ 2.6911098655121233, 0.007770841619291622, 14.400582237704262 ], [ 0.06290388610623393, 0.02744130937275858, 14.40297006385463 ], [ 1.3599741489394164, 2.274217880994209, 14.403019799550696 ], [ 4.061744062148495, 2.3391100007842844, 14.37042565640904 ], [ 1.3857375998953216, 3.88437845735892, 16.08463200314751 ], [ -1.27485995377772, 5.420454805042862, 15.534938245192304 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Os9S", "chemical_formula_reduced": "Cu3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTQ5OQ==", "lattice_vectors": [ [ 5.408657617246063, 0, 0 ], [ 2.7043288086230315, 4.684034668525383, 0 ], [ 0, 0, 24.416149272144786 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Cu", "Os", "Os", "Os", "Cu", "Os", "Os", "Os", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -41338.36879737389 ]
[]
[]
[]
[]
36,308
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.9263
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9524142618336937, 1.9524142618336937 ], [ 1.9524142618336937, 0, 1.9524142618336937 ], [ 1.9524142618336937, 1.9524142618336937, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt", "chemical_formula_reduced": "Ir3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg4Nw==", "lattice_vectors": [ [ 3.904828723667373, 0, 0 ], [ 0, 3.904828723667373, 0 ], [ 0, 0, 3.904828723667373 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Pt" ], "system_name": "bulk" } ]
[ -10373.347213445588 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3805653023016722, 2.3912093307815265, 9.999999292331042 ], [ 1.3805653023016722, 2.3912093307815265, 9.999999292331042 ], [ 2.761130704603337, 0, 9.999999292331042 ], [ 2.761130704603337, 1.594139587187682, 12.254453032790337 ], [ 1.3805653023016722, 3.9853489179692083, 12.254453032790337 ], [ -1.3805653023016722, 3.9853489179692083, 12.254453032790337 ], [ 0, 1.594139587187682, 12.254453032790337 ], [ -0.0000015999998867729666, 3.2091152729008576, 14.449344177464694 ], [ 1.398609601024733, 0.7866522443310586, 14.4493426774648 ], [ 4.123651108181991, 0.7866534443309737, 14.449343777464723 ], [ 2.761133904603111, 3.1882773743754913, 14.535669171355742 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Pt3", "chemical_formula_reduced": "Ir3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDU2Nw==", "lattice_vectors": [ [ 5.52226160920666, 0, 0 ], [ -2.76113080460333, 4.782418661563053, 0 ], [ 0, 0, 24.508906265580663 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt" ], "system_name": "star" } ]
[ -31113.178822385133 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3805654050627956, 0.797069778521315, 9.999999355711674 ], [ 2.7611308073644603, 3.1882791093028415, 9.999999355711674 ], [ 4.141696209666126, 0.797069778521315, 9.999999355711674 ], [ 5.5222616119677905, 3.1882791093028415, 9.999999355711674 ], [ 2.7611308018421994, 1.5941395522602115, 12.254453132790331 ], [ 5.522261606445529, 1.5941395522602115, 12.254453132790331 ], [ 4.141696204143864, 3.985348883041738, 12.254453132790331 ], [ 6.9028270087471935, 3.985348883041738, 12.254453132790331 ], [ 0.036511699988309144, 0.02104927532556102, 14.497699256631707 ], [ 2.724635210291004, 0.02105281909778924, 14.497692565700296 ], [ 1.3805809723182723, 2.3490603973498048, 14.49770428095749 ], [ 4.141686890849661, 2.391220741632453, 14.480638827560393 ], [ 6.902840554854921, 3.9853370035137825, 16.133732350470975 ], [ 6.902822378330834, 3.9853534980757463, 17.524384799196596 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Pt3S", "chemical_formula_reduced": "HIr9Pt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTU3MQ==", "lattice_vectors": [ [ 5.52226160920666, 0, 0 ], [ 2.76113080460333, 4.782418661563053, 0 ], [ 0, 0, 24.508906265580663 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -31463.04240323721 ]
[]
[]
[]
[]
36,324
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-2.879384
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9122493646760388, 1.9122493646760388 ], [ 1.9122493646760388, 0, 1.9122493646760388 ], [ 1.9122493646760388, 1.9122493646760388, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuOs3", "chemical_formula_reduced": "CuOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzkyNg==", "lattice_vectors": [ [ 3.8244987293520776, 0, 0 ], [ 0, 3.8244987293520776, 0 ], [ 0, 0, 3.8244987293520776 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Cu" ], "system_name": "bulk" } ]
[ -13664.3336361906 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3521645043115087, 2.3420175342626774, 9.999999292331042 ], [ 1.3521645043115087, 2.3420175342626774, 9.999999292331042 ], [ 2.7043290086230174, 0, 9.999999292331042 ], [ 2.7043290086230174, 1.561345089508447, 12.208074636072393 ], [ 1.3521645043115087, 3.903362623771124, 12.208074636072393 ], [ -1.3521645043115087, 3.903362623771124, 12.208074636072393 ], [ 0, 1.561345089508447, 12.208074636072393 ], [ -0.00005939999579644639, 3.1602147763613946, 14.354251284194124 ], [ 1.384652202012455, 0.7618986460827941, 14.35425798419365 ], [ 4.023974815235774, 0.7619497460791779, 14.354258084193642 ], [ 2.704261308627808, 3.1226991790162573, 14.410776880193982 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Os9", "chemical_formula_reduced": "CuOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDYzOQ==", "lattice_vectors": [ [ 5.408657617246063, 0, 0 ], [ -2.7043288086230315, 4.684034668525383, 0 ], [ 0, 0, 24.416149272144786 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Cu", "Os", "Os", "Os", "Cu", "Os", "Os", "Os", "Cu" ], "system_name": "star" } ]
[ -40987.193298017526 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.408657619950391, 3.1226897805782667, 9.999999273248456 ], [ 4.056493215638876, 0.7806724463155753, 9.999999273248456 ], [ 2.7043288113273602, 3.1226897805782667, 9.999999273248456 ], [ 1.3521644070158445, 0.7806724463155753, 9.999999273248456 ], [ 2.7043288059187027, 1.5613448879471161, 12.208074636072393 ], [ 5.408657614541735, 1.5613448879471161, 12.208074636072393 ], [ 4.056493210230219, 3.903362222209808, 12.208074636072393 ], [ 6.760822018853251, 3.903362222209808, 12.208074636072393 ], [ 2.7125337936106413, -0.004390865622657048, 14.401450500388528 ], [ -0.006658606505578054, -0.00410676018387231, 14.406898817601713 ], [ 1.35264995302746, 2.351392809058553, 14.401541645873762 ], [ 4.058087220055556, 2.342771201538383, 14.38307329498046 ], [ 1.358139621518497, 0.784099435968178, 16.107194624863812 ], [ -1.3447687194675035, -0.776117695687936, 15.503966579585931 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Os9S", "chemical_formula_reduced": "Cu3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTQ5Nw==", "lattice_vectors": [ [ 5.408657617246063, 0, 0 ], [ 2.7043288086230315, 4.684034668525383, 0 ], [ 0, 0, 24.416149272144786 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Cu", "Os", "Os", "Os", "Cu", "Os", "Os", "Os", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -41339.00996247692 ]
[]
[]
[]
[]
36,330
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.597872
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9524142618336937, 1.9524142618336937 ], [ 1.9524142618336937, 0, 1.9524142618336937 ], [ 1.9524142618336937, 1.9524142618336937, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt", "chemical_formula_reduced": "Ir3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg4Nw==", "lattice_vectors": [ [ 3.904828723667373, 0, 0 ], [ 0, 3.904828723667373, 0 ], [ 0, 0, 3.904828723667373 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Pt" ], "system_name": "bulk" } ]
[ -10373.347213445588 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3805653023016722, 2.3912093307815265, 9.999999292331042 ], [ 1.3805653023016722, 2.3912093307815265, 9.999999292331042 ], [ 2.761130704603337, 0, 9.999999292331042 ], [ 2.761130704603337, 1.594139587187682, 12.254453032790337 ], [ 1.3805653023016722, 3.9853489179692083, 12.254453032790337 ], [ -1.3805653023016722, 3.9853489179692083, 12.254453032790337 ], [ 0, 1.594139587187682, 12.254453032790337 ], [ -0.0000015999998867729666, 3.2091152729008576, 14.449344177464694 ], [ 1.398609601024733, 0.7866522443310586, 14.4493426774648 ], [ 4.123651108181991, 0.7866534443309737, 14.449343777464723 ], [ 2.761133904603111, 3.1882773743754913, 14.535669171355742 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir9Pt3", "chemical_formula_reduced": "Ir3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDU2Nw==", "lattice_vectors": [ [ 5.52226160920666, 0, 0 ], [ -2.76113080460333, 4.782418661563053, 0 ], [ 0, 0, 24.508906265580663 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt" ], "system_name": "star" } ]
[ -31113.178822385133 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3805654050627956, 0.797069778521315, 9.999999355711674 ], [ 2.7611308073644603, 3.1882791093028415, 9.999999355711674 ], [ 4.141696209666126, 0.797069778521315, 9.999999355711674 ], [ 5.5222616119677905, 3.1882791093028415, 9.999999355711674 ], [ 2.7611308018421994, 1.5941395522602115, 12.254453132790331 ], [ 5.522261606445529, 1.5941395522602115, 12.254453132790331 ], [ 4.141696204143864, 3.985348883041738, 12.254453132790331 ], [ 6.9028270087471935, 3.985348883041738, 12.254453132790331 ], [ 0.05008324877492669, 0.023899539458828663, 14.489794864763088 ], [ 2.711047657990243, 0.023908449104795153, 14.489802241943876 ], [ 1.3805692678847914, 2.4012133663048556, 14.415053386536199 ], [ 4.141686004526672, 2.4840527532963383, 14.570117927776183 ], [ 4.141691314181209, 0.7539062071463563, 16.183163848830993 ], [ 4.14169148813245, 0.8468779036945084, 17.56556076658793 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr9Pt3S", "chemical_formula_reduced": "HIr9Pt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTU3Nw==", "lattice_vectors": [ [ 5.52226160920666, 0, 0 ], [ 2.76113080460333, 4.782418661563053, 0 ], [ 0, 0, 24.508906265580663 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Pt", "Ir", "Ir", "Ir", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -31462.713975711755 ]
[]
[]
[]
[]
36,346
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.073496
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8592264684283049, 1.8592264684283049 ], [ 1.8592264684283049, 0, 1.8592264684283049 ], [ 1.8592264684283049, 1.8592264684283049, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Ir", "chemical_formula_reduced": "Cu3Ir", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM1Mg==", "lattice_vectors": [ [ 3.718452736856624, 0, 0 ], [ 0, 3.718452736856624, 0 ], [ 0, 0, 3.718452736856624 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ir" ], "system_name": "bulk" } ]
[ -19023.562670533523 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3146716069647648, 2.2770780388582446, 9.999999292331042 ], [ 1.3146716069647648, 2.2770780388582446, 9.999999292331042 ], [ 2.6293432139295296, 0, 9.999999292331042 ], [ 2.6293432139295296, 1.5180519925721652, 12.146849040405138 ], [ 1.3146716069647648, 3.7951301314304025, 12.146849040405138 ], [ -1.3146716069647648, 3.7951301314304025, 12.146849040405138 ], [ 0, 1.5180519925721652, 12.146849040405138 ], [ -0.000003899999724009107, 3.0521177840110836, 14.313407287084527 ], [ 1.3285383059834615, 0.751021146852561, 14.313406887084554 ], [ 3.9301506218754207, 0.7510167468528725, 14.313415787083926 ], [ 2.6293446139294305, 3.0361042851443094, 14.205102194748942 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Ir3", "chemical_formula_reduced": "Cu3Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU4NA==", "lattice_vectors": [ [ 5.258686627859046, 0, 0 ], [ -2.629342813929558, 4.554155677716516, 0 ], [ 0, 0, 24.293698280810265 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir" ], "system_name": "star" } ]
[ -57065.69585696779 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.258686297155078, 3.0361037866623963, 9.999999353894538 ], [ 2.629342983225556, 3.0361037866623963, 9.999999353894538 ], [ 1.314671576260777, 0.7590259478041379, 9.999999353894538 ], [ 3.9440148901902994, 0.7590259478041379, 9.999999353894538 ], [ 2.6293431446335247, 1.5180518910541203, 12.146849140405132 ], [ 5.258686458563048, 1.5180518910541203, 12.146849140405132 ], [ 3.944014551598304, 3.7951297299123783, 12.146849140405132 ], [ 6.573357865527827, 3.7951297299123783, 12.146849140405132 ], [ 5.2626157010964025, 4.566725985351659, 14.26730066555285 ], [ 0.09699784667577702, 0.07815225796833891, 14.230823920521198 ], [ 1.3672118778640976, 2.3784886070716404, 14.438293804398194 ], [ 4.013319035215356, 2.285152229358491, 14.309986952746174 ], [ 3.0939004127344254, 2.2051254490341137, 16.40726525356519 ], [ 3.2800831824352024, 3.471282726864019, 16.882425844001748 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Ir3S", "chemical_formula_reduced": "Cu9HIr3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ir", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDk1NQ==", "lattice_vectors": [ [ 5.258686627859046, 0, 0 ], [ 2.629342813929558, 4.554155677716516, 0 ], [ 0, 0, 24.293698280810265 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -57415.706634263406 ]
[]
[]
[]
[]
36,465
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.056788
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.092897251892148, 2.092897251892148 ], [ 2.092897251892148, 0, 2.092897251892148 ], [ 2.092897251892148, 2.092897251892148, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Au", "chemical_formula_reduced": "Ag3Au", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzkzMg==", "lattice_vectors": [ [ 4.185794703784281, 0, 0 ], [ 0, 4.185794703784281, 0 ], [ 0, 0, 4.185794703784281 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au" ], "system_name": "bulk" } ]
[ -13697.614230378538 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4799017952719364, 2.5632651186056714, 9.999999292331042 ], [ 1.4799017952719364, 2.5632651186056714, 9.999999292331042 ], [ 2.9598036905438656, 0, 9.999999292331042 ], [ 2.9598036905438656, 1.708843479070443, 12.416668821310829 ], [ 1.4799017952719364, 4.272108597676115, 12.416668821310829 ], [ -1.4799017952719364, 4.272108597676115, 12.416668821310829 ], [ 0, 1.708843479070443, 12.416668821310829 ], [ -0.000005899999582475315, 3.4240689576892516, 14.876193847257866 ], [ 1.4854333948804823, 0.8512323397609255, 14.876192747257942 ], [ 4.434167286207724, 0.8512345397607697, 14.876188347258255 ], [ 2.959803390543887, 3.417691058140596, 14.853133848889751 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Au3", "chemical_formula_reduced": "Ag3Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDY1MQ==", "lattice_vectors": [ [ 5.919607581087718, 0, 0 ], [ -2.959803790543859, 5.126530637211315, 0 ], [ 0, 0, 24.833337242621685 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au", "Ag", "Ag", "Ag", "Au", "Ag", "Ag", "Ag", "Au" ], "system_name": "star" } ]
[ -41089.40491129455 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.9196075840475215, 3.417687093183053, 9.999999121709688 ], [ 4.439705688775592, 0.854421774577396, 9.999999121709688 ], [ 2.9598037935036627, 3.417687093183053, 9.999999121709688 ], [ 1.479901898231733, 0.854421774577396, 9.999999121709688 ], [ 7.399509473399843, 4.272108862633918, 12.416668621310842 ], [ 2.9598037875840553, 1.7088435440282614, 12.416668621310842 ], [ 5.919607578127914, 1.7088435440282614, 12.416668621310842 ], [ 4.439705682855984, 4.272108862633918, 12.416668621310842 ], [ -0.05280930167890139, -0.030489543691342488, 14.870563641105408 ], [ 3.012612390749262, -0.03048870806684862, 14.870563293438687 ], [ 1.47990220013172, 2.6242424527801695, 14.870566025105784 ], [ 4.439704697241322, 2.5632672666872995, 14.74296461518531 ], [ 1.4799024132375926, 0.8544212721773935, 16.775765130857433 ], [ 1.4799021142974098, 0.8544245172712869, 18.129304190599548 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Au3S", "chemical_formula_reduced": "Ag9Au3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTM5NQ==", "lattice_vectors": [ [ 5.919607581087718, 0, 0 ], [ 2.959803790543859, 5.126530637211315, 0 ], [ 0, 0, 24.833337242621685 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -41438.285404576556 ]
[]
[]
[]
[]
36,482
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.336848
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8592264684283049, 1.8592264684283049 ], [ 1.8592264684283049, 0, 1.8592264684283049 ], [ 1.8592264684283049, 1.8592264684283049, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Ir", "chemical_formula_reduced": "Cu3Ir", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM1Mg==", "lattice_vectors": [ [ 3.718452736856624, 0, 0 ], [ 0, 3.718452736856624, 0 ], [ 0, 0, 3.718452736856624 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ir" ], "system_name": "bulk" } ]
[ -19023.562670533523 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3146716069647648, 2.2770780388582446, 9.999999292331042 ], [ 1.3146716069647648, 2.2770780388582446, 9.999999292331042 ], [ 2.6293432139295296, 0, 9.999999292331042 ], [ 2.6293432139295296, 1.5180519925721652, 12.146849040405138 ], [ 1.3146716069647648, 3.7951301314304025, 12.146849040405138 ], [ -1.3146716069647648, 3.7951301314304025, 12.146849040405138 ], [ 0, 1.5180519925721652, 12.146849040405138 ], [ -0.000003899999724009107, 3.0521177840110836, 14.313407287084527 ], [ 1.3285383059834615, 0.751021146852561, 14.313406887084554 ], [ 3.9301506218754207, 0.7510167468528725, 14.313415787083926 ], [ 2.6293446139294305, 3.0361042851443094, 14.205102194748942 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Ir3", "chemical_formula_reduced": "Cu3Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU4NA==", "lattice_vectors": [ [ 5.258686627859046, 0, 0 ], [ -2.629342813929558, 4.554155677716516, 0 ], [ 0, 0, 24.293698280810265 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir" ], "system_name": "star" } ]
[ -57065.69585696779 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.258686297155078, 3.0361037866623963, 9.999999353894538 ], [ 2.629342983225556, 3.0361037866623963, 9.999999353894538 ], [ 1.314671576260777, 0.7590259478041379, 9.999999353894538 ], [ 3.9440148901902994, 0.7590259478041379, 9.999999353894538 ], [ 2.6293431446335247, 1.5180518910541203, 12.146849140405132 ], [ 5.258686458563048, 1.5180518910541203, 12.146849140405132 ], [ 3.944014551598304, 3.7951297299123783, 12.146849140405132 ], [ 6.573357865527827, 3.7951297299123783, 12.146849140405132 ], [ 5.385868431974859, 4.478459248197386, 14.344178511049043 ], [ 0.0962469775619727, -0.044728899575566396, 14.28094206301149 ], [ 1.400217148488404, 2.214709537587354, 14.280301608243713 ], [ 3.992275576656323, 2.246665155363378, 14.212653035899194 ], [ 4.986847751492604, 4.721473813457046, 16.533600355783644 ], [ 1.1867937424260862, 0.8351728015364172, 16.561784349732353 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Ir3S", "chemical_formula_reduced": "Cu9HIr3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ir", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDk2Mw==", "lattice_vectors": [ [ 5.258686627859046, 0, 0 ], [ 2.629342813929558, 4.554155677716516, 0 ], [ 0, 0, 24.293698280810265 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -57414.969986319185 ]
[]
[]
[]
[]
36,485
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.237804
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.092897251892148, 2.092897251892148 ], [ 2.092897251892148, 0, 2.092897251892148 ], [ 2.092897251892148, 2.092897251892148, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Au", "chemical_formula_reduced": "Ag3Au", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzkzMg==", "lattice_vectors": [ [ 4.185794703784281, 0, 0 ], [ 0, 4.185794703784281, 0 ], [ 0, 0, 4.185794703784281 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au" ], "system_name": "bulk" } ]
[ -13697.614230378538 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4799017952719364, 2.5632651186056714, 9.999999292331042 ], [ 1.4799017952719364, 2.5632651186056714, 9.999999292331042 ], [ 2.9598036905438656, 0, 9.999999292331042 ], [ 2.9598036905438656, 1.708843479070443, 12.416668821310829 ], [ 1.4799017952719364, 4.272108597676115, 12.416668821310829 ], [ -1.4799017952719364, 4.272108597676115, 12.416668821310829 ], [ 0, 1.708843479070443, 12.416668821310829 ], [ -0.000005899999582475315, 3.4240689576892516, 14.876193847257866 ], [ 1.4854333948804823, 0.8512323397609255, 14.876192747257942 ], [ 4.434167286207724, 0.8512345397607697, 14.876188347258255 ], [ 2.959803390543887, 3.417691058140596, 14.853133848889751 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Au3", "chemical_formula_reduced": "Ag3Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDY1MQ==", "lattice_vectors": [ [ 5.919607581087718, 0, 0 ], [ -2.959803790543859, 5.126530637211315, 0 ], [ 0, 0, 24.833337242621685 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au", "Ag", "Ag", "Ag", "Au", "Ag", "Ag", "Ag", "Au" ], "system_name": "star" } ]
[ -41089.40491129455 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.9196075840475215, 3.417687093183053, 9.999999121709688 ], [ 4.439705688775592, 0.854421774577396, 9.999999121709688 ], [ 2.9598037935036627, 3.417687093183053, 9.999999121709688 ], [ 1.479901898231733, 0.854421774577396, 9.999999121709688 ], [ 7.399509473399843, 4.272108862633918, 12.416668621310842 ], [ 2.9598037875840553, 1.7088435440282614, 12.416668621310842 ], [ 5.919607578127914, 1.7088435440282614, 12.416668621310842 ], [ 4.439705682855984, 4.272108862633918, 12.416668621310842 ], [ 0.21498494283303388, 0.1241108921309558, 14.810169511264771 ], [ 3.125294346827717, 0.14220097819456548, 14.960371070909648 ], [ 1.685804230283503, 2.6354869440675834, 14.960370425242878 ], [ 4.613890325356933, 2.6638395703607642, 14.791963744732136 ], [ -1.4641748771975458, -0.8453430938148151, 16.978390362088227 ], [ -0.2888263468250026, -0.16674847300799037, 17.078450930506527 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Au3S", "chemical_formula_reduced": "Ag9Au3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTQwNQ==", "lattice_vectors": [ [ 5.919607581087718, 0, 0 ], [ 2.959803790543859, 5.126530637211315, 0 ], [ 0, 0, 24.833337242621685 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -41438.579995698565 ]
[]
[]
[]
[]
36,502
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.049147
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8592264684283049, 1.8592264684283049 ], [ 1.8592264684283049, 0, 1.8592264684283049 ], [ 1.8592264684283049, 1.8592264684283049, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Ir", "chemical_formula_reduced": "Cu3Ir", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM1Mg==", "lattice_vectors": [ [ 3.718452736856624, 0, 0 ], [ 0, 3.718452736856624, 0 ], [ 0, 0, 3.718452736856624 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ir" ], "system_name": "bulk" } ]
[ -19023.562670533523 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3146716069647648, 2.2770780388582446, 9.999999292331042 ], [ 1.3146716069647648, 2.2770780388582446, 9.999999292331042 ], [ 2.6293432139295296, 0, 9.999999292331042 ], [ 2.6293432139295296, 1.5180519925721652, 12.146849040405138 ], [ 1.3146716069647648, 3.7951301314304025, 12.146849040405138 ], [ -1.3146716069647648, 3.7951301314304025, 12.146849040405138 ], [ 0, 1.5180519925721652, 12.146849040405138 ], [ -0.000003899999724009107, 3.0521177840110836, 14.313407287084527 ], [ 1.3285383059834615, 0.751021146852561, 14.313406887084554 ], [ 3.9301506218754207, 0.7510167468528725, 14.313415787083926 ], [ 2.6293446139294305, 3.0361042851443094, 14.205102194748942 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Ir3", "chemical_formula_reduced": "Cu3Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU4NA==", "lattice_vectors": [ [ 5.258686627859046, 0, 0 ], [ -2.629342813929558, 4.554155677716516, 0 ], [ 0, 0, 24.293698280810265 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir" ], "system_name": "star" } ]
[ -57065.69585696779 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.258686297155078, 3.0361037866623963, 9.999999353894538 ], [ 2.629342983225556, 3.0361037866623963, 9.999999353894538 ], [ 1.314671576260777, 0.7590259478041379, 9.999999353894538 ], [ 3.9440148901902994, 0.7590259478041379, 9.999999353894538 ], [ 2.6293431446335247, 1.5180518910541203, 12.146849140405132 ], [ 5.258686458563048, 1.5180518910541203, 12.146849140405132 ], [ 3.944014551598304, 3.7951297299123783, 12.146849140405132 ], [ 6.573357865527827, 3.7951297299123783, 12.146849140405132 ], [ 5.280457302802666, 4.584230438305955, 14.292596818999519 ], [ 0.04857101194168102, 0.028029329879127186, 14.29611668435603 ], [ 1.3516085239512339, 2.281012779650943, 14.292620748292325 ], [ 3.9812232841014055, 2.298540768481781, 14.340395059066186 ], [ 3.882873484596983, 2.2417217696623535, 16.60960610609895 ], [ 5.009672442890452, 2.8920680522675943, 17.005177212730914 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Ir3S", "chemical_formula_reduced": "Cu9HIr3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ir", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDk1MQ==", "lattice_vectors": [ [ 5.258686627859046, 0, 0 ], [ 2.629342813929558, 4.554155677716516, 0 ], [ 0, 0, 24.293698280810265 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Cu", "Ir", "Cu", "Cu", "Cu", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -57415.682284972885 ]
[]
[]
[]
[]
36,505
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.150636
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.092897251892148, 2.092897251892148 ], [ 2.092897251892148, 0, 2.092897251892148 ], [ 2.092897251892148, 2.092897251892148, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Au", "chemical_formula_reduced": "Ag3Au", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzkzMg==", "lattice_vectors": [ [ 4.185794703784281, 0, 0 ], [ 0, 4.185794703784281, 0 ], [ 0, 0, 4.185794703784281 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au" ], "system_name": "bulk" } ]
[ -13697.614230378538 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4799017952719364, 2.5632651186056714, 9.999999292331042 ], [ 1.4799017952719364, 2.5632651186056714, 9.999999292331042 ], [ 2.9598036905438656, 0, 9.999999292331042 ], [ 2.9598036905438656, 1.708843479070443, 12.416668821310829 ], [ 1.4799017952719364, 4.272108597676115, 12.416668821310829 ], [ -1.4799017952719364, 4.272108597676115, 12.416668821310829 ], [ 0, 1.708843479070443, 12.416668821310829 ], [ -0.000005899999582475315, 3.4240689576892516, 14.876193847257866 ], [ 1.4854333948804823, 0.8512323397609255, 14.876192747257942 ], [ 4.434167286207724, 0.8512345397607697, 14.876188347258255 ], [ 2.959803390543887, 3.417691058140596, 14.853133848889751 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Au3", "chemical_formula_reduced": "Ag3Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Au" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDY1MQ==", "lattice_vectors": [ [ 5.919607581087718, 0, 0 ], [ -2.959803790543859, 5.126530637211315, 0 ], [ 0, 0, 24.833337242621685 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au", "Ag", "Ag", "Ag", "Au", "Ag", "Ag", "Ag", "Au" ], "system_name": "star" } ]
[ -41089.40491129455 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.9196075840475215, 3.417687093183053, 9.999999121709688 ], [ 4.439705688775592, 0.854421774577396, 9.999999121709688 ], [ 2.9598037935036627, 3.417687093183053, 9.999999121709688 ], [ 1.479901898231733, 0.854421774577396, 9.999999121709688 ], [ 7.399509473399843, 4.272108862633918, 12.416668621310842 ], [ 2.9598037875840553, 1.7088435440282614, 12.416668621310842 ], [ 5.919607578127914, 1.7088435440282614, 12.416668621310842 ], [ 4.439705682855984, 4.272108862633918, 12.416668621310842 ], [ 0.017647264778593765, 0.010189579445542041, 14.808934524570358 ], [ 2.962432528441215, -0.05719401601731274, 14.847921349207702 ], [ 1.4316835718907748, 2.5941415718825565, 14.847920877374294 ], [ 4.488527155053577, 2.5914527321959926, 14.833407455589578 ], [ 2.9519160318342115, 1.7042919076632377, 16.793877548875372 ], [ 3.079357958173977, 1.7778659119072602, 18.14524220160852 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Au3S", "chemical_formula_reduced": "Ag9Au3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Au", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTM5Mw==", "lattice_vectors": [ [ 5.919607581087718, 0, 0 ], [ 2.959803790543859, 5.126530637211315, 0 ], [ 0, 0, 24.833337242621685 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Au", "Au", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -41438.191556187136 ]
[]
[]
[]
[]
36,523
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.29398
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9676500607555034, 1.9676500607555034 ], [ 1.9676500607555034, 0, 1.9676500607555034 ], [ 1.9676500607555034, 1.9676500607555034, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgRh3", "chemical_formula_reduced": "AgRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU0Nw==", "lattice_vectors": [ [ 3.935299721511035, 0, 0 ], [ 0, 3.935299721511035, 0 ], [ 0, 0, 3.935299721511035 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ag" ], "system_name": "bulk" } ]
[ -11065.673970595088 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3913387015392722, 2.4098693294610163, 9.999999292331042 ], [ 1.3913387015392722, 2.4098693294610163, 9.999999292331042 ], [ 2.7826774030785444, 0, 9.999999292331042 ], [ 2.7826774030785444, 1.606579486307349, 12.27204583154535 ], [ 1.3913387015392722, 4.016448815768365, 12.27204583154535 ], [ -1.3913387015392722, 4.016448815768365, 12.27204583154535 ], [ 0, 1.606579486307349, 12.27204583154535 ], [ 0.000004499999681548969, 3.2545104696883804, 14.4472922776099 ], [ 1.427149799005032, 0.7825994446178628, 14.44730527760898 ], [ 4.138225807150585, 0.7826060446173957, 14.447298277609475 ], [ 2.782685603077964, 3.2131893726125464, 14.761972155340981 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Rh9", "chemical_formula_reduced": "AgRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTkzOA==", "lattice_vectors": [ [ 5.565354606157103, 0, 0 ], [ -2.782677803078516, 4.819738658922033, 0 ], [ 0, 0, 24.544091263090728 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag" ], "system_name": "star" } ]
[ -33191.660018256436 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.565354942273091, 3.2131591075546013, 9.999999127865147 ], [ 1.3913387376552806, 0.8032897780935849, 9.999999127865147 ], [ 4.174016040733832, 0.8032897780935849, 9.999999127865147 ], [ 2.7826776391945387, 3.2131591075546013, 9.999999127865147 ], [ 2.782677466962529, 1.6065795513674312, 12.272045631545364 ], [ 5.565354770041081, 1.6065795513674312, 12.272045631545364 ], [ 4.174016368501787, 4.016448880828448, 12.272045631545364 ], [ 6.956693671580339, 4.016448880828448, 12.272045631545364 ], [ 0.03623725288743493, 0.04500414585657008, 14.512917654060496 ], [ 5.529121173992753, 4.864739565914224, 14.512902608532553 ], [ 6.956700695932603, 2.3618205113159574, 14.45730479303339 ], [ 4.1739900655411795, 2.4501298837097365, 14.709983782721874 ], [ 4.174014682633486, -0.35160592128377666, 16.29637585508698 ], [ 4.174022692557893, 0.7614539741997531, 17.100810925187997 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Rh9S", "chemical_formula_reduced": "Ag3HRh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Rh", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzgxNw==", "lattice_vectors": [ [ 5.565354606157103, 0, 0 ], [ 2.782677803078516, 4.819738658922033, 0 ], [ 0, 0, 24.544091263090728 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Ag", "Rh", "Rh", "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -33541.89127946335 ]
[]
[]
[]
[]
36,556
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.941602
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9676500607555034, 1.9676500607555034 ], [ 1.9676500607555034, 0, 1.9676500607555034 ], [ 1.9676500607555034, 1.9676500607555034, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgRh3", "chemical_formula_reduced": "AgRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU0Nw==", "lattice_vectors": [ [ 3.935299721511035, 0, 0 ], [ 0, 3.935299721511035, 0 ], [ 0, 0, 3.935299721511035 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ag" ], "system_name": "bulk" } ]
[ -11065.673970595088 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3913387015392722, 2.4098693294610163, 9.999999292331042 ], [ 1.3913387015392722, 2.4098693294610163, 9.999999292331042 ], [ 2.7826774030785444, 0, 9.999999292331042 ], [ 2.7826774030785444, 1.606579486307349, 12.27204583154535 ], [ 1.3913387015392722, 4.016448815768365, 12.27204583154535 ], [ -1.3913387015392722, 4.016448815768365, 12.27204583154535 ], [ 0, 1.606579486307349, 12.27204583154535 ], [ 0.000004499999681548969, 3.2545104696883804, 14.4472922776099 ], [ 1.427149799005032, 0.7825994446178628, 14.44730527760898 ], [ 4.138225807150585, 0.7826060446173957, 14.447298277609475 ], [ 2.782685603077964, 3.2131893726125464, 14.761972155340981 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Rh9", "chemical_formula_reduced": "AgRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTkzOA==", "lattice_vectors": [ [ 5.565354606157103, 0, 0 ], [ -2.782677803078516, 4.819738658922033, 0 ], [ 0, 0, 24.544091263090728 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag" ], "system_name": "star" } ]
[ -33191.660018256436 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.565354942273091, 3.2131591075546013, 9.999999127865147 ], [ 1.3913387376552806, 0.8032897780935849, 9.999999127865147 ], [ 4.174016040733832, 0.8032897780935849, 9.999999127865147 ], [ 2.7826776391945387, 3.2131591075546013, 9.999999127865147 ], [ 2.782677466962529, 1.6065795513674312, 12.272045631545364 ], [ 5.565354770041081, 1.6065795513674312, 12.272045631545364 ], [ 4.174016368501787, 4.016448880828448, 12.272045631545364 ], [ 6.956693671580339, 4.016448880828448, 12.272045631545364 ], [ 0.04066368327640516, 0.023567779802375264, 14.456939773308129 ], [ 5.52463398774179, 4.843269538805235, 14.457004029739052 ], [ 6.956636407839947, 2.362794855224029, 14.45693496266624 ], [ 4.173998990979369, 2.4099016795468953, 14.637463601707735 ], [ 4.173988700622208, 2.4097426860080144, 17.100512272685506 ], [ 4.17401262053207, 2.409894642728453, 18.45216151456673 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Rh9S", "chemical_formula_reduced": "Ag3HRh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Rh", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzgyOQ==", "lattice_vectors": [ [ 5.565354606157103, 0, 0 ], [ 2.782677803078516, 4.819738658922033, 0 ], [ 0, 0, 24.544091263090728 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Ag", "Rh", "Rh", "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -33539.65569665668 ]
[]
[]
[]
[]
36,713
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.928042
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9676500607555034, 1.9676500607555034 ], [ 1.9676500607555034, 0, 1.9676500607555034 ], [ 1.9676500607555034, 1.9676500607555034, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgRh3", "chemical_formula_reduced": "AgRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU0Nw==", "lattice_vectors": [ [ 3.935299721511035, 0, 0 ], [ 0, 3.935299721511035, 0 ], [ 0, 0, 3.935299721511035 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ag" ], "system_name": "bulk" } ]
[ -11065.673970595088 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3913387015392722, 2.4098693294610163, 9.999999292331042 ], [ 1.3913387015392722, 2.4098693294610163, 9.999999292331042 ], [ 2.7826774030785444, 0, 9.999999292331042 ], [ 2.7826774030785444, 1.606579486307349, 12.27204583154535 ], [ 1.3913387015392722, 4.016448815768365, 12.27204583154535 ], [ -1.3913387015392722, 4.016448815768365, 12.27204583154535 ], [ 0, 1.606579486307349, 12.27204583154535 ], [ 0.000004499999681548969, 3.2545104696883804, 14.4472922776099 ], [ 1.427149799005032, 0.7825994446178628, 14.44730527760898 ], [ 4.138225807150585, 0.7826060446173957, 14.447298277609475 ], [ 2.782685603077964, 3.2131893726125464, 14.761972155340981 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Rh9", "chemical_formula_reduced": "AgRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTkzOA==", "lattice_vectors": [ [ 5.565354606157103, 0, 0 ], [ -2.782677803078516, 4.819738658922033, 0 ], [ 0, 0, 24.544091263090728 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag" ], "system_name": "star" } ]
[ -33191.660018256436 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.565354942273091, 3.2131591075546013, 9.999999127865147 ], [ 1.3913387376552806, 0.8032897780935849, 9.999999127865147 ], [ 4.174016040733832, 0.8032897780935849, 9.999999127865147 ], [ 2.7826776391945387, 3.2131591075546013, 9.999999127865147 ], [ 2.782677466962529, 1.6065795513674312, 12.272045631545364 ], [ 5.565354770041081, 1.6065795513674312, 12.272045631545364 ], [ 4.174016368501787, 4.016448880828448, 12.272045631545364 ], [ 6.956693671580339, 4.016448880828448, 12.272045631545364 ], [ -0.038036590846693356, -0.02183264496673138, 14.588712090481408 ], [ 5.4968577722218654, 4.78043543008418, 14.659331969773598 ], [ 6.888260987845712, 2.370226887416348, 14.6595912535537 ], [ 4.060677308833608, 2.344473944140268, 14.848661530883845 ], [ 1.2952100842597776, 0.7477605809577192, 16.180504181997577 ], [ -0.6096375813334778, -0.3520287714155399, 16.006773397192767 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Rh9S", "chemical_formula_reduced": "Ag3HRh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Rh", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzgyMQ==", "lattice_vectors": [ [ 5.565354606157103, 0, 0 ], [ 2.782677803078516, 4.819738658922033, 0 ], [ 0, 0, 24.544091263090728 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Ag", "Rh", "Rh", "Rh", "Rh", "Rh", "Ag", "Rh", "Rh", "Rh", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -33542.52534157885 ]
[]
[]
[]
[]
36,735
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.394258
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9530894617859118, 1.9530894617859118 ], [ 1.9530894617859118, 0, 1.9530894617859118 ], [ 1.9530894617859118, 1.9530894617859118, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuPd3", "chemical_formula_reduced": "CuPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgzOQ==", "lattice_vectors": [ [ 3.9061787235718377, 0, 0 ], [ 0, 3.9061787235718377, 0 ], [ 0, 0, 3.9061787235718377 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Cu" ], "system_name": "bulk" } ]
[ -13665.592598076524 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.381042802267881, 2.392036230723009, 9.999999292331042 ], [ 1.381042802267881, 2.392036230723009, 9.999999292331042 ], [ 2.762085604535762, 0, 9.999999292331042 ], [ 2.762085604535762, 1.5946908871486682, 12.255232732735161 ], [ 1.381042802267881, 3.9867271178716774, 12.255232732735161 ], [ -1.381042802267881, 3.9867271178716774, 12.255232732735161 ], [ 0, 1.5946908871486682, 12.255232732735161 ], [ -0.000001199999915079725, 3.1774592751410546, 14.537937271195236 ], [ 1.3707166029986342, 0.8033050431525917, 14.537937171195242 ], [ 4.1534545060728965, 0.803305943152528, 14.537936771195271 ], [ 2.7620885045355568, 3.1893793742975065, 14.455323477041556 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pd9", "chemical_formula_reduced": "CuPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ4NQ==", "lattice_vectors": [ [ 5.524171609071495, 0, 0 ], [ -2.7620858045357477, 4.784072661446005, 0 ], [ 0, 0, 24.510465265470334 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Cu", "Pd", "Pd", "Pd", "Cu", "Pd", "Pd", "Pd", "Cu" ], "system_name": "star" } ]
[ -40992.4769892945 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3810429050299597, 0.797345445169025, 9.999999232775366 ], [ 2.7620858072978334, 3.1893817758920275, 9.999999232775366 ], [ 4.1431287095657074, 0.797345445169025, 9.999999232775366 ], [ 5.524171611833581, 3.1893817758920275, 9.999999232775366 ], [ 2.762085801773662, 1.5946908855539774, 12.255232632735167 ], [ 5.52417160630941, 1.5946908855539774, 12.255232632735167 ], [ 4.143128704041536, 3.9867272162769796, 12.255232632735167 ], [ 6.905214508577284, 3.9867272162769796, 12.255232632735167 ], [ 2.792860655216275, -0.017722999036430286, 14.565988511200366 ], [ -0.03047475558203599, -0.017572425133483935, 14.565939000060531 ], [ 1.3810583506137786, 2.4273033231490895, 14.565938705934949 ], [ 4.143180727927664, 2.3919611155326193, 14.402979505031414 ], [ 1.381110844054494, 0.7973212138409947, 16.28166541651667 ], [ 1.3811314492145956, 0.7972889022142393, 17.651767752406265 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Pd9S", "chemical_formula_reduced": "Cu3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTgwOQ==", "lattice_vectors": [ [ 5.524171609071495, 0, 0 ], [ 2.7620858045357477, 4.784072661446005, 0 ], [ 0, 0, 24.510465265470334 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Cu", "Pd", "Pd", "Pd", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -41341.80852772695 ]
[]
[]
[]
[]
36,851
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.561759
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9530894617859118, 1.9530894617859118 ], [ 1.9530894617859118, 0, 1.9530894617859118 ], [ 1.9530894617859118, 1.9530894617859118, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuPd3", "chemical_formula_reduced": "CuPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgzOQ==", "lattice_vectors": [ [ 3.9061787235718377, 0, 0 ], [ 0, 3.9061787235718377, 0 ], [ 0, 0, 3.9061787235718377 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Cu" ], "system_name": "bulk" } ]
[ -13665.592598076524 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.381042802267881, 2.392036230723009, 9.999999292331042 ], [ 1.381042802267881, 2.392036230723009, 9.999999292331042 ], [ 2.762085604535762, 0, 9.999999292331042 ], [ 2.762085604535762, 1.5946908871486682, 12.255232732735161 ], [ 1.381042802267881, 3.9867271178716774, 12.255232732735161 ], [ -1.381042802267881, 3.9867271178716774, 12.255232732735161 ], [ 0, 1.5946908871486682, 12.255232732735161 ], [ -0.000001199999915079725, 3.1774592751410546, 14.537937271195236 ], [ 1.3707166029986342, 0.8033050431525917, 14.537937171195242 ], [ 4.1534545060728965, 0.803305943152528, 14.537936771195271 ], [ 2.7620885045355568, 3.1893793742975065, 14.455323477041556 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pd9", "chemical_formula_reduced": "CuPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ4NQ==", "lattice_vectors": [ [ 5.524171609071495, 0, 0 ], [ -2.7620858045357477, 4.784072661446005, 0 ], [ 0, 0, 24.510465265470334 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Cu", "Pd", "Pd", "Pd", "Cu", "Pd", "Pd", "Pd", "Cu" ], "system_name": "star" } ]
[ -40992.4769892945 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" }, { "cartesian_site_positions": [ [ 11.052600610469309, 9.934736717052672, 9.999997832331145 ], [ 10.085546058767962, 10.869828505055125, 10.000000012330991 ], [ 12.01965100639335, 10.869832547471638, 10.00000005233099 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2S", "chemical_formula_reduced": "H2S", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "S" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTA5NQ==", "lattice_vectors": [ [ 22.105198435683615, 0, 0 ], [ 0, 20.83719852541604, 0 ], [ 0, 0, 19.999998584662084 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "H", "H" ], "system_name": "H2Sgas" } ]
[ -32.917735146084034, -365.3961484280901 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3810429050299597, 0.797345445169025, 9.999999232775366 ], [ 2.7620858072978334, 3.1893817758920275, 9.999999232775366 ], [ 4.1431287095657074, 0.797345445169025, 9.999999232775366 ], [ 5.524171611833581, 3.1893817758920275, 9.999999232775366 ], [ 2.762085801773662, 1.5946908855539774, 12.255232632735167 ], [ 5.52417160630941, 1.5946908855539774, 12.255232632735167 ], [ 4.143128704041536, 3.9867272162769796, 12.255232632735167 ], [ 6.905214508577284, 3.9867272162769796, 12.255232632735167 ], [ 2.7476107458542667, 0.007947138846723614, 14.561176469596658 ], [ 0.014450636318797252, 0.008098602587184993, 14.561193038671178 ], [ 1.3809495907231393, 2.375324938203053, 14.561141860819703 ], [ 4.142693567805975, 2.391176135322184, 14.401899377848094 ], [ 6.905288399896726, 3.9866225503352926, 16.27651726290278 ], [ 6.905254981420578, 3.9867413627798394, 17.644297501823587 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Pd9S", "chemical_formula_reduced": "Cu3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTgwMw==", "lattice_vectors": [ [ 5.524171609071495, 0, 0 ], [ 2.7620858045357477, 4.784072661446005, 0 ], [ 0, 0, 24.510465265470334 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Cu", "Pd", "Pd", "Pd", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -41341.97602957725 ]
[]
[]
[]
[]
36,874