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*
-0.775124
[ 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 ], [ 2.777087824995361, 0.005638613288378813, 14.510822954090164 ], [ 0.010108283887084075, 0.006467683512462082, 14.554329618187541 ], [ 1.396595566629308, 2.430830194139907, 14.512750555120501 ], [ 4.152325187497427, 2.483900055695507, 14.502339980103645 ], [ 4.279304006022065, 1.1510929865809607, 16.350649581776104 ], [ 2.9570808920861618, 0.9497223742040949, 16.653937103346582 ] ], "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-U3lzdGVtOjE5MTgxMw==", "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" } ]
[ -41342.18939458237 ]
[]
[]
[]
[]
36,895
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.027748
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0635158539713783, 2.0635158539713783 ], [ 2.0635158539713783, 0, 2.0635158539713783 ], [ 2.0635158539713783, 2.0635158539713783, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Pd", "chemical_formula_reduced": "Ag3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc2Ng==", "lattice_vectors": [ [ 4.1270317079427565, 0, 0 ], [ 0, 4.1270317079427565, 0 ], [ 0, 0, 4.1270317079427565 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Pd" ], "system_name": "bulk" } ]
[ -14828.143025222751 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4591260967421682, 2.52728052115219, 9.999999292331042 ], [ 1.4591260967421682, 2.52728052115219, 9.999999292331042 ], [ 2.9182521934843364, 0, 9.999999292331042 ], [ 2.9182521934843364, 1.6848536807681267, 12.38274222371171 ], [ 1.4591260967421682, 4.212134201920317, 12.38274222371171 ], [ -1.4591260967421682, 4.212134201920317, 12.38274222371171 ], [ 0, 1.6848536807681267, 12.38274222371171 ], [ -0.000003299999766469244, 3.3610400621496113, 14.799211552705664 ], [ 1.4516186972734437, 0.8467608400773596, 14.799210452705742 ], [ 4.38488398969535, 0.8467644400771049, 14.799208752705862 ], [ 2.9182519934843505, 3.369709261536119, 14.692022760291083 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Pd3", "chemical_formula_reduced": "Ag3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDY5Nw==", "lattice_vectors": [ [ 5.836504586968659, 0, 0 ], [ -2.9182517934843646, 5.054560642304408, 0 ], [ 0, 0, 24.765484247423434 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd" ], "system_name": "star" } ]
[ -44480.52203020621 ]
[]
[]
[ { "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": [ [ 5.836504256553601, 3.369707096554459, 9.99999921145852 ], [ 4.377378359811419, 0.8424267754022549, 9.99999921145852 ], [ 2.9182519630692716, 3.369707096554459, 9.99999921145852 ], [ 1.4591260663270893, 0.8424267754022549, 9.99999921145852 ], [ 2.9182521238994226, 1.6848535457499492, 12.382742123711717 ], [ 5.836504417383752, 1.6848535457499492, 12.382742123711717 ], [ 4.377378020641605, 4.212133866902153, 12.382742123711717 ], [ 7.295630314125935, 4.212133866902153, 12.382742123711717 ], [ 2.973061583386025, -0.031644243701647944, 14.791158274271943 ], [ -0.05480905309925218, -0.03164403646466161, 14.791158373333879 ], [ 1.4591258350348897, 2.590568469899937, 14.79115832380291 ], [ 4.3773783915859195, 2.5272803262067645, 14.658294596501015 ], [ 1.4591262676864902, 0.8424268512206646, 16.685905392977524 ], [ 1.4591259933707836, 0.842426760238573, 18.040968849321086 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Pd3S", "chemical_formula_reduced": "Ag9HPd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTM1OQ==", "lattice_vectors": [ [ 5.836504586968659, 0, 0 ], [ 2.9182517934843646, 5.054560642304408, 0 ], [ 0, 0, 24.765484247423434 ] ], "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": [ "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": [ "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -44829.48705932572 ]
[]
[]
[]
[]
36,929
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.135171
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0635158539713783, 2.0635158539713783 ], [ 2.0635158539713783, 0, 2.0635158539713783 ], [ 2.0635158539713783, 2.0635158539713783, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Pd", "chemical_formula_reduced": "Ag3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc2Ng==", "lattice_vectors": [ [ 4.1270317079427565, 0, 0 ], [ 0, 4.1270317079427565, 0 ], [ 0, 0, 4.1270317079427565 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Pd" ], "system_name": "bulk" } ]
[ -14828.143025222751 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4591260967421682, 2.52728052115219, 9.999999292331042 ], [ 1.4591260967421682, 2.52728052115219, 9.999999292331042 ], [ 2.9182521934843364, 0, 9.999999292331042 ], [ 2.9182521934843364, 1.6848536807681267, 12.38274222371171 ], [ 1.4591260967421682, 4.212134201920317, 12.38274222371171 ], [ -1.4591260967421682, 4.212134201920317, 12.38274222371171 ], [ 0, 1.6848536807681267, 12.38274222371171 ], [ -0.000003299999766469244, 3.3610400621496113, 14.799211552705664 ], [ 1.4516186972734437, 0.8467608400773596, 14.799210452705742 ], [ 4.38488398969535, 0.8467644400771049, 14.799208752705862 ], [ 2.9182519934843505, 3.369709261536119, 14.692022760291083 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Pd3", "chemical_formula_reduced": "Ag3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDY5Nw==", "lattice_vectors": [ [ 5.836504586968659, 0, 0 ], [ -2.9182517934843646, 5.054560642304408, 0 ], [ 0, 0, 24.765484247423434 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd" ], "system_name": "star" } ]
[ -44480.52203020621 ]
[]
[]
[ { "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": [ [ 5.836504256553601, 3.369707096554459, 9.99999921145852 ], [ 4.377378359811419, 0.8424267754022549, 9.99999921145852 ], [ 2.9182519630692716, 3.369707096554459, 9.99999921145852 ], [ 1.4591260663270893, 0.8424267754022549, 9.99999921145852 ], [ 2.9182521238994226, 1.6848535457499492, 12.382742123711717 ], [ 5.836504417383752, 1.6848535457499492, 12.382742123711717 ], [ 4.377378020641605, 4.212133866902153, 12.382742123711717 ], [ 7.295630314125935, 4.212133866902153, 12.382742123711717 ], [ 2.8920200725097156, 0.015145429908433863, 14.805222914727347 ], [ 0.026232197550462678, 0.015145394526509369, 14.8052229890238 ], [ 1.459125958103575, 2.4969898859184303, 14.80522286519638 ], [ 4.377378248591566, 2.527280240279234, 14.679288421324976 ], [ 7.2956302178236, 4.212133952829684, 16.78946858055661 ], [ 7.295630197395861, 4.21213368493797, 18.147291580513407 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Pd3S", "chemical_formula_reduced": "Ag9HPd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTM1Mw==", "lattice_vectors": [ [ 5.836504586968659, 0, 0 ], [ 2.9182517934843646, 5.054560642304408, 0 ], [ 0, 0, 24.765484247423434 ] ], "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": [ "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": [ "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -44829.3241404167 ]
[]
[]
[]
[]
36,950
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.216582
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0635158539713783, 2.0635158539713783 ], [ 2.0635158539713783, 0, 2.0635158539713783 ], [ 2.0635158539713783, 2.0635158539713783, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Pd", "chemical_formula_reduced": "Ag3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc2Ng==", "lattice_vectors": [ [ 4.1270317079427565, 0, 0 ], [ 0, 4.1270317079427565, 0 ], [ 0, 0, 4.1270317079427565 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Pd" ], "system_name": "bulk" } ]
[ -14828.143025222751 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4591260967421682, 2.52728052115219, 9.999999292331042 ], [ 1.4591260967421682, 2.52728052115219, 9.999999292331042 ], [ 2.9182521934843364, 0, 9.999999292331042 ], [ 2.9182521934843364, 1.6848536807681267, 12.38274222371171 ], [ 1.4591260967421682, 4.212134201920317, 12.38274222371171 ], [ -1.4591260967421682, 4.212134201920317, 12.38274222371171 ], [ 0, 1.6848536807681267, 12.38274222371171 ], [ -0.000003299999766469244, 3.3610400621496113, 14.799211552705664 ], [ 1.4516186972734437, 0.8467608400773596, 14.799210452705742 ], [ 4.38488398969535, 0.8467644400771049, 14.799208752705862 ], [ 2.9182519934843505, 3.369709261536119, 14.692022760291083 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Pd3", "chemical_formula_reduced": "Ag3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDY5Nw==", "lattice_vectors": [ [ 5.836504586968659, 0, 0 ], [ -2.9182517934843646, 5.054560642304408, 0 ], [ 0, 0, 24.765484247423434 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd" ], "system_name": "star" } ]
[ -44480.52203020621 ]
[]
[]
[ { "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": [ [ 5.836504256553601, 3.369707096554459, 9.99999921145852 ], [ 4.377378359811419, 0.8424267754022549, 9.99999921145852 ], [ 2.9182519630692716, 3.369707096554459, 9.99999921145852 ], [ 1.4591260663270893, 0.8424267754022549, 9.99999921145852 ], [ 2.9182521238994226, 1.6848535457499492, 12.382742123711717 ], [ 5.836504417383752, 1.6848535457499492, 12.382742123711717 ], [ 4.377378020641605, 4.212133866902153, 12.382742123711717 ], [ 7.295630314125935, 4.212133866902153, 12.382742123711717 ], [ 2.8938822765706202, 0.10210538516616333, 14.801467303337681 ], [ 0.024372299214217914, 0.10210445007244451, 14.801464430541508 ], [ 1.4591259764078408, 2.6954624207905353, 14.79692575930542 ], [ 4.3773785051645255, 2.706643922715576, 14.795474353335615 ], [ 4.377381337715724, 1.3014321754048934, 16.715025912395344 ], [ 4.377370182031138, 1.7949226894271408, 17.999061860855356 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Pd3S", "chemical_formula_reduced": "Ag9HPd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTM2MQ==", "lattice_vectors": [ [ 5.836504586968659, 0, 0 ], [ 2.9182517934843646, 5.054560642304408, 0 ], [ 0, 0, 24.765484247423434 ] ], "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": [ "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": [ "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -44829.67589286012 ]
[]
[]
[]
[]
36,971
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.030247
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0635158539713783, 2.0635158539713783 ], [ 2.0635158539713783, 0, 2.0635158539713783 ], [ 2.0635158539713783, 2.0635158539713783, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Pd", "chemical_formula_reduced": "Ag3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc2Ng==", "lattice_vectors": [ [ 4.1270317079427565, 0, 0 ], [ 0, 4.1270317079427565, 0 ], [ 0, 0, 4.1270317079427565 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Pd" ], "system_name": "bulk" } ]
[ -14828.143025222751 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4591260967421682, 2.52728052115219, 9.999999292331042 ], [ 1.4591260967421682, 2.52728052115219, 9.999999292331042 ], [ 2.9182521934843364, 0, 9.999999292331042 ], [ 2.9182521934843364, 1.6848536807681267, 12.38274222371171 ], [ 1.4591260967421682, 4.212134201920317, 12.38274222371171 ], [ -1.4591260967421682, 4.212134201920317, 12.38274222371171 ], [ 0, 1.6848536807681267, 12.38274222371171 ], [ -0.000003299999766469244, 3.3610400621496113, 14.799211552705664 ], [ 1.4516186972734437, 0.8467608400773596, 14.799210452705742 ], [ 4.38488398969535, 0.8467644400771049, 14.799208752705862 ], [ 2.9182519934843505, 3.369709261536119, 14.692022760291083 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Pd3", "chemical_formula_reduced": "Ag3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDY5Nw==", "lattice_vectors": [ [ 5.836504586968659, 0, 0 ], [ -2.9182517934843646, 5.054560642304408, 0 ], [ 0, 0, 24.765484247423434 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd" ], "system_name": "star" } ]
[ -44480.52203020621 ]
[]
[]
[ { "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": [ [ 5.836504256553601, 3.369707096554459, 9.99999921145852 ], [ 4.377378359811419, 0.8424267754022549, 9.99999921145852 ], [ 2.9182519630692716, 3.369707096554459, 9.99999921145852 ], [ 1.4591260663270893, 0.8424267754022549, 9.99999921145852 ], [ 2.9182521238994226, 1.6848535457499492, 12.382742123711717 ], [ 5.836504417383752, 1.6848535457499492, 12.382742123711717 ], [ 4.377378020641605, 4.212133866902153, 12.382742123711717 ], [ 7.295630314125935, 4.212133866902153, 12.382742123711717 ], [ 2.8626743212934556, 0.032087159687051156, 14.793077302115305 ], [ -0.05634724407410617, 0.03361266147082312, 14.799867601648202 ], [ 1.4018421885856578, 2.5592724045535737, 14.79986898851532 ], [ 4.328347933181238, 2.555587331626256, 14.705654474053828 ], [ 3.60247255022762, -0.39502781929241654, 17.109560458450332 ], [ 2.537931800361052, 0.21957547213598433, 17.674096358551097 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Pd3S", "chemical_formula_reduced": "Ag9HPd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTM2OQ==", "lattice_vectors": [ [ 5.836504586968659, 0, 0 ], [ 2.9182517934843646, 5.054560642304408, 0 ], [ 0, 0, 24.765484247423434 ] ], "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": [ "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": [ "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "Ag", "Ag", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -44829.42906424752 ]
[]
[]
[]
[]
36,992
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.039053
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931370663322884, 1.931370663322884 ], [ 1.931370663322884, 0, 1.931370663322884 ], [ 1.931370663322884, 1.931370663322884, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrOs3", "chemical_formula_reduced": "IrOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyMg==", "lattice_vectors": [ [ 3.8627417266457393, 0, 0 ], [ 0, 3.8627417266457393, 0 ], [ 0, 0, 3.8627417266457393 ] ], "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", "Os", "Ir" ], "system_name": "bulk" } ]
[ -10651.133482759084 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3656853033546836, 2.365436232605409, 9.999999292331042 ], [ 1.3656853033546836, 2.365436232605409, 9.999999292331042 ], [ 2.731370506709374, 0, 9.999999292331042 ], [ 2.731370506709374, 1.576957488403606, 12.230154034509903 ], [ 1.3656853033546836, 3.9423938210090075, 12.230154034509903 ], [ -1.3656853033546836, 3.9423938210090075, 12.230154034509903 ], [ 0, 1.576957488403606, 12.230154034509903 ], [ 0.000001899999865542898, 3.2144868725207263, 14.372339082914106 ], [ 1.4181438996423514, 0.7581942463449429, 14.372342482913865 ], [ 4.044596713776426, 0.7581904463452119, 14.372337782914197 ], [ 2.7313710067093386, 3.1539152768071905, 14.363451083543081 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Os9", "chemical_formula_reduced": "IrOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ1NQ==", "lattice_vectors": [ [ 5.462740613418777, 0, 0 ], [ -2.731370806709353, 4.7308726652108035, 0 ], [ 0, 0, 24.46030826901979 ] ], "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", "Os", "Ir", "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir" ], "system_name": "star" } ]
[ -31944.93005646209 ]
[]
[]
[ { "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": [ [ 5.462740949483457, 3.153915111717493, 9.999999421537112 ], [ 4.0970555461287805, 0.7884787791120914, 9.999999421537112 ], [ 2.7313706427740687, 3.153915111717493, 9.999999421537112 ], [ 1.3656852394193921, 0.7884787791120914, 9.999999421537112 ], [ 2.731370470644673, 1.5769575534933102, 12.230154134509895 ], [ 5.462740777354062, 1.5769575534933102, 12.230154134509895 ], [ 4.0970558739993495, 3.942393886098712, 12.230154134509895 ], [ 6.828426180708739, 3.942393886098712, 12.230154134509895 ], [ -0.014438043439932413, -0.00831757904546771, 14.384184772484174 ], [ 2.745816203811281, -0.008326028384047775, 14.384195975305362 ], [ 1.3656831790460051, 2.382071296730558, 14.384167968252392 ], [ 4.0970587145717685, 2.3654397956041926, 14.357742616658273 ], [ 1.3656870885553314, 0.788462140632928, 16.13745813560407 ], [ 1.3656828139617918, 0.7884715124916777, 17.517014238550203 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Os9S", "chemical_formula_reduced": "HIr3Os9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Os", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTk0OQ==", "lattice_vectors": [ [ 5.462740613418777, 0, 0 ], [ 2.731370806709353, 4.7308726652108035, 0 ], [ 0, 0, 24.46030826901979 ] ], "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": [ "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -32294.906390268294 ]
[]
[]
[]
[]
37,027
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.822776
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931370663322884, 1.931370663322884 ], [ 1.931370663322884, 0, 1.931370663322884 ], [ 1.931370663322884, 1.931370663322884, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrOs3", "chemical_formula_reduced": "IrOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyMg==", "lattice_vectors": [ [ 3.8627417266457393, 0, 0 ], [ 0, 3.8627417266457393, 0 ], [ 0, 0, 3.8627417266457393 ] ], "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", "Os", "Ir" ], "system_name": "bulk" } ]
[ -10651.133482759084 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3656853033546836, 2.365436232605409, 9.999999292331042 ], [ 1.3656853033546836, 2.365436232605409, 9.999999292331042 ], [ 2.731370506709374, 0, 9.999999292331042 ], [ 2.731370506709374, 1.576957488403606, 12.230154034509903 ], [ 1.3656853033546836, 3.9423938210090075, 12.230154034509903 ], [ -1.3656853033546836, 3.9423938210090075, 12.230154034509903 ], [ 0, 1.576957488403606, 12.230154034509903 ], [ 0.000001899999865542898, 3.2144868725207263, 14.372339082914106 ], [ 1.4181438996423514, 0.7581942463449429, 14.372342482913865 ], [ 4.044596713776426, 0.7581904463452119, 14.372337782914197 ], [ 2.7313710067093386, 3.1539152768071905, 14.363451083543081 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Os9", "chemical_formula_reduced": "IrOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ1NQ==", "lattice_vectors": [ [ 5.462740613418777, 0, 0 ], [ -2.731370806709353, 4.7308726652108035, 0 ], [ 0, 0, 24.46030826901979 ] ], "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", "Os", "Ir", "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir" ], "system_name": "star" } ]
[ -31944.93005646209 ]
[]
[]
[ { "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": [ [ 5.462740949483457, 3.153915111717493, 9.999999421537112 ], [ 4.0970555461287805, 0.7884787791120914, 9.999999421537112 ], [ 2.7313706427740687, 3.153915111717493, 9.999999421537112 ], [ 1.3656852394193921, 0.7884787791120914, 9.999999421537112 ], [ 2.731370470644673, 1.5769575534933102, 12.230154134509895 ], [ 5.462740777354062, 1.5769575534933102, 12.230154134509895 ], [ 4.0970558739993495, 3.942393886098712, 12.230154134509895 ], [ 6.828426180708739, 3.942393886098712, 12.230154134509895 ], [ 0.050067432896038946, 0.02891137999472624, 14.393673072823574 ], [ 2.6813041827873874, 0.028903682864899943, 14.393670749094289 ], [ 1.3656794428581185, 2.3076317864757105, 14.393661454177147 ], [ 4.0970456476949195, 2.365427476411772, 14.340366478409818 ], [ 6.828428819212675, 3.9423959676826845, 16.14730771469661 ], [ 6.8284225397901, 3.942374787565763, 17.53981476814132 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Os9S", "chemical_formula_reduced": "HIr3Os9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Os", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTk1MQ==", "lattice_vectors": [ [ 5.462740613418777, 0, 0 ], [ 2.731370806709353, 4.7308726652108035, 0 ], [ 0, 0, 24.46030826901979 ] ], "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": [ "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -32294.690113100878 ]
[]
[]
[]
[]
37,049
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.611071
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.931370663322884, 1.931370663322884 ], [ 1.931370663322884, 0, 1.931370663322884 ], [ 1.931370663322884, 1.931370663322884, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrOs3", "chemical_formula_reduced": "IrOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyMg==", "lattice_vectors": [ [ 3.8627417266457393, 0, 0 ], [ 0, 3.8627417266457393, 0 ], [ 0, 0, 3.8627417266457393 ] ], "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", "Os", "Ir" ], "system_name": "bulk" } ]
[ -10651.133482759084 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3656853033546836, 2.365436232605409, 9.999999292331042 ], [ 1.3656853033546836, 2.365436232605409, 9.999999292331042 ], [ 2.731370506709374, 0, 9.999999292331042 ], [ 2.731370506709374, 1.576957488403606, 12.230154034509903 ], [ 1.3656853033546836, 3.9423938210090075, 12.230154034509903 ], [ -1.3656853033546836, 3.9423938210090075, 12.230154034509903 ], [ 0, 1.576957488403606, 12.230154034509903 ], [ 0.000001899999865542898, 3.2144868725207263, 14.372339082914106 ], [ 1.4181438996423514, 0.7581942463449429, 14.372342482913865 ], [ 4.044596713776426, 0.7581904463452119, 14.372337782914197 ], [ 2.7313710067093386, 3.1539152768071905, 14.363451083543081 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Os9", "chemical_formula_reduced": "IrOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ1NQ==", "lattice_vectors": [ [ 5.462740613418777, 0, 0 ], [ -2.731370806709353, 4.7308726652108035, 0 ], [ 0, 0, 24.46030826901979 ] ], "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", "Os", "Ir", "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir" ], "system_name": "star" } ]
[ -31944.93005646209 ]
[]
[]
[ { "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": [ [ 5.462740949483457, 3.153915111717493, 9.999999421537112 ], [ 4.0970555461287805, 0.7884787791120914, 9.999999421537112 ], [ 2.7313706427740687, 3.153915111717493, 9.999999421537112 ], [ 1.3656852394193921, 0.7884787791120914, 9.999999421537112 ], [ 2.731370470644673, 1.5769575534933102, 12.230154134509895 ], [ 5.462740777354062, 1.5769575534933102, 12.230154134509895 ], [ 4.0970558739993495, 3.942393886098712, 12.230154134509895 ], [ 6.828426180708739, 3.942393886098712, 12.230154134509895 ], [ 0.025412431652865972, 0.025355859527078403, 14.386963023217985 ], [ 2.705959511044477, 0.025357974227159755, 14.386961702361338 ], [ 1.3656871774286161, 2.3271339527500894, 14.33630014784256 ], [ 4.097058216929126, 2.3862378803660076, 14.379081716211239 ], [ 4.097056576616693, 0.7956820673334861, 16.21749740092504 ], [ 4.097057206911909, 0.8153629328610482, 17.599899509658886 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Os9S", "chemical_formula_reduced": "HIr3Os9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Os", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTk0NQ==", "lattice_vectors": [ [ 5.462740613418777, 0, 0 ], [ 2.731370806709353, 4.7308726652108035, 0 ], [ 0, 0, 24.46030826901979 ] ], "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": [ "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir", "Os", "Os", "Os", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -32294.4784085344 ]
[]
[]
[]
[]
37,071
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.976916
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.7689107748196669, 1.7689107748196669 ], [ 1.7689107748196669, 0, 1.7689107748196669 ], [ 1.7689107748196669, 1.7689107748196669, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoNi3", "chemical_formula_reduced": "CoNi3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQwOQ==", "lattice_vectors": [ [ 3.537821749639319, 0, 0 ], [ 0, 3.537821749639319, 0 ], [ 0, 0, 3.537821749639319 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Co" ], "system_name": "bulk" } ]
[ -18135.46143416406 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.250808811484137, 2.1664644466860254, 9.999999292331042 ], [ 1.250808811484137, 2.1664644466860254, 9.999999292331042 ], [ 2.501617622968274, 0, 9.999999292331042 ], [ 2.501617622968274, 1.444309597790686, 12.04256154778524 ], [ 1.250808811484137, 3.6107740444767114, 12.04256154778524 ], [ -1.250808811484137, 3.6107740444767114, 12.04256154778524 ], [ 0, 1.444309597790686, 12.04256154778524 ], [ 0.000004499999681548969, 2.8790957962553136, 14.057680605181512 ], [ 1.2425525120684096, 0.726917548558298, 14.057606205186776 ], [ 3.760710133866199, 0.7269302485573993, 14.057615805186098 ], [ 2.501622922967899, 2.8886297955806217, 14.056829205241762 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Ni9", "chemical_formula_reduced": "CoNi3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTY4Mg==", "lattice_vectors": [ [ 5.0032356459365195, 0, 0 ], [ -2.5016178229682597, 4.332928693372065, 0 ], [ 0, 0, 24.08512329557047 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Co", "Ni", "Ni", "Ni", "Co", "Ni", "Ni", "Ni", "Co" ], "system_name": "star" } ]
[ -54400.08500059913 ]
[]
[]
[ { "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": [ [ 5.003235648438137, 2.88861913035902, 9.999999404134783 ], [ 3.7524267369540074, 0.7221547836729871, 9.999999404134783 ], [ 2.5016178254698778, 2.88861913035902, 9.999999404134783 ], [ 1.2508089139857477, 0.7221547836729871, 9.999999404134783 ], [ 2.5016178204666417, 1.4443095630130456, 12.042561647785234 ], [ 5.003235643434902, 1.4443095630130456, 12.042561647785234 ], [ 3.752426731950772, 3.6107739096990783, 12.042561647785234 ], [ 6.254044554919032, 3.6107739096990783, 12.042561647785234 ], [ 2.554964860567325, -0.03695736432289287, 14.015453722343027 ], [ 0.06508860349515325, -0.028109450271239324, 14.184923321429814 ], [ 1.3044017630537157, 2.12742993233297, 14.18397087522909 ], [ 3.8087284453702517, 2.137804137848579, 14.009862360969962 ], [ 1.2124612266267047, 0.7457781145569002, 15.974543166697963 ], [ 2.4122550360994235, 0.050560546293518846, 15.966980437983155 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Ni9S", "chemical_formula_reduced": "Co3HNi9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ni", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDY4OQ==", "lattice_vectors": [ [ 5.0032356459365195, 0, 0 ], [ 2.5016178229682597, 4.332928693372065, 0 ], [ 0, 0, 24.08512329557047 ] ], "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": [ "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": [ "Ni", "Ni", "Ni", "Co", "Ni", "Ni", "Ni", "Co", "Ni", "Ni", "Ni", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -54749.99919789057 ]
[]
[]
[]
[]
37,221
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.667359
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8744479673511265, 1.8744479673511265 ], [ 1.8744479673511265, 0, 1.8744479673511265 ], [ 1.8744479673511265, 1.8744479673511265, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQxNg==", "lattice_vectors": [ [ 3.748895734702267, 0, 0 ], [ 0, 3.748895734702267, 0 ], [ 0, 0, 3.748895734702267 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt" ], "system_name": "bulk" } ]
[ -19419.324164533104 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 2.650869712406166, 0, 9.999999292331042 ], [ 2.650869712406166, 1.530480391692646, 12.164425339161319 ], [ 1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ -1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ 0, 1.530480391692646, 12.164425339161319 ], [ -0.0000021999998443128296, 3.081996081896689, 14.331123785830785 ], [ 1.3436586049134447, 0.7547154465911269, 14.33110688583198 ], [ 3.958091819898109, 0.7547258465903909, 14.331095485832787 ], [ 2.6508676124063144, 3.0609638833850727, 14.291981288600779 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Pt3", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTY5MA==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ -2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt" ], "system_name": "star" } ]
[ -58253.51503109464 ]
[]
[]
[ { "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": [ [ 5.301739627463188, 3.0609604515824618, 9.999999096637143 ], [ 1.3254349088539492, 0.7652401140434756, 9.999999096637143 ], [ 2.6508698150570287, 3.0609604515824618, 9.999999096637143 ], [ 3.9763047212601084, 0.7652401140434756, 9.999999096637143 ], [ 2.650869809755289, 1.5304802234955106, 12.164425139161333 ], [ 5.301739622161448, 1.5304802234955106, 12.164425139161333 ], [ 3.976304715958369, 3.826200561034497, 12.164425139161333 ], [ 6.627174528364527, 3.826200561034497, 12.164425139161333 ], [ 0.07837250210157092, 0.04591229009662851, 14.257206707547306 ], [ 5.406075731980165, 4.624984119871534, 14.404695885851188 ], [ 1.4060915859467764, 2.369159466934317, 14.404702381654213 ], [ 4.058369882359491, 2.342182388376286, 14.244694647466519 ], [ 2.0304521828663917, 1.172317946786312, 16.289201135124177 ], [ 3.163629529816153, 1.8264993754928667, 16.663153859197404 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Pt3S", "chemical_formula_reduced": "Cu9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDU3MQ==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ 2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "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": [ "Cu", "Pt", "Cu", "Cu", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -58603.119670730826 ]
[]
[]
[]
[]
37,309
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.560418
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0279845564858183, 2.0279845564858183, 0 ], [ 2.0279845564858183, 0, 2.075954753091116 ], [ 0, 2.0279845564858183, 2.075954753091116 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Pt2", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI4Nw==", "lattice_vectors": [ [ 4.055968712971665, 0, 0 ], [ 0, 4.055968712971665, 0 ], [ 0, 0, 4.151909706182217 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -8954.846111829427 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.868003197040302, 0, 9.999999292331042 ], [ 1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ -1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ 2.868003197040302, 1.6300378846472707, 12.359749025338868 ], [ 0, 1.6300378846472707, 12.359749025338868 ], [ -1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 0.00002869999796899009, 3.0806265819936045, 14.681115261062972 ], [ 2.86798259704176, 3.080630281993342, 14.681117961062782 ], [ 4.301978895562286, 0.5862794585108196, 14.880568346948296 ], [ 1.4339775985218495, 0.5862077585158937, 14.880503246952903 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Pt6", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2NA==", "lattice_vectors": [ [ 5.736006594080591, 0, 0 ], [ -2.8680027970403303, 5.0461666428984255, 0 ], [ 0, 0, 24.71949825067772 ] ], "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", "Au", "Au", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au" ], "system_name": "star" } ]
[ -26860.980673718692 ]
[]
[]
[ { "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": [ [ -0.0678354875542928, 1.6108745529744524, 9.999999347746538 ], [ -1.4849783872674815, 4.1042953765227885, 9.999999347746538 ], [ 2.834285807071577, 1.6108745529744524, 9.999999347746538 ], [ 1.4171429073583885, 4.1042953765227885, 9.999999347746538 ], [ 1.4171429035357885, 0.8054372764872262, 12.35974912533886 ], [ 3.8225997922580746e-9, 3.298858100035562, 12.35974912533886 ], [ 4.319264198161658, 0.8054372764872262, 12.35974912533886 ], [ 2.9021212984484697, 3.298858100035562, 12.35974912533886 ], [ 0.2393809185113853, -0.06747653543216672, 14.744342641380067 ], [ -1.1785392991607733, 2.4050266367353488, 14.633279863860636 ], [ 3.0835655792090666, -0.08906749022481177, 14.776236875120011 ], [ 1.6677167571757965, 2.3431389794081245, 14.921010621183823 ], [ 2.7142050213839446, 3.8174843253341035, 16.754652153411193 ], [ 1.5436656310632353, 4.358320123131612, 17.178217072731314 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAu6Pt6S", "chemical_formula_reduced": "Au6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzA4Ng==", "lattice_vectors": [ [ 5.80424258925174, 0, 0 ], [ -2.834285799426378, 4.986841647096672, 0 ], [ 0, 0, 24.71949825067772 ] ], "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": [ "Au", "Au", "Pt", "Pt", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -27210.47837302445 ]
[]
[]
[]
[]
37,314
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.520638
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8744479673511265, 1.8744479673511265 ], [ 1.8744479673511265, 0, 1.8744479673511265 ], [ 1.8744479673511265, 1.8744479673511265, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQxNg==", "lattice_vectors": [ [ 3.748895734702267, 0, 0 ], [ 0, 3.748895734702267, 0 ], [ 0, 0, 3.748895734702267 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt" ], "system_name": "bulk" } ]
[ -19419.324164533104 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 2.650869712406166, 0, 9.999999292331042 ], [ 2.650869712406166, 1.530480391692646, 12.164425339161319 ], [ 1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ -1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ 0, 1.530480391692646, 12.164425339161319 ], [ -0.0000021999998443128296, 3.081996081896689, 14.331123785830785 ], [ 1.3436586049134447, 0.7547154465911269, 14.33110688583198 ], [ 3.958091819898109, 0.7547258465903909, 14.331095485832787 ], [ 2.6508676124063144, 3.0609638833850727, 14.291981288600779 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Pt3", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTY5MA==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ -2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt" ], "system_name": "star" } ]
[ -58253.51503109464 ]
[]
[]
[ { "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": [ [ 5.301739627463188, 3.0609604515824618, 9.999999096637143 ], [ 1.3254349088539492, 0.7652401140434756, 9.999999096637143 ], [ 2.6508698150570287, 3.0609604515824618, 9.999999096637143 ], [ 3.9763047212601084, 0.7652401140434756, 9.999999096637143 ], [ 2.650869809755289, 1.5304802234955106, 12.164425139161333 ], [ 5.301739622161448, 1.5304802234955106, 12.164425139161333 ], [ 3.976304715958369, 3.826200561034497, 12.164425139161333 ], [ 6.627174528364527, 3.826200561034497, 12.164425139161333 ], [ 0.03809890534221855, 0.04567752514347111, 14.371021205053848 ], [ 5.26462479391795, 4.6366517787204655, 14.371693216556235 ], [ 1.3261919972723726, 2.3080137133316776, 14.253653016716004 ], [ 3.976714110990457, 2.3520943262254748, 14.282316635563816 ], [ 3.9773880760841727, 0.3647595112003878, 16.24416687621258 ], [ 3.975545925681526, 1.6524683191180993, 16.68765451981639 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Pt3S", "chemical_formula_reduced": "Cu9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDU3NQ==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ 2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "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": [ "Cu", "Pt", "Cu", "Cu", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -58602.97294994227 ]
[]
[]
[]
[]
37,331
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.919889
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0279845564858183, 2.0279845564858183, 0 ], [ 2.0279845564858183, 0, 2.075954753091116 ], [ 0, 2.0279845564858183, 2.075954753091116 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Pt2", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI4Nw==", "lattice_vectors": [ [ 4.055968712971665, 0, 0 ], [ 0, 4.055968712971665, 0 ], [ 0, 0, 4.151909706182217 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -8954.846111829427 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.868003197040302, 0, 9.999999292331042 ], [ 1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ -1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ 2.868003197040302, 1.6300378846472707, 12.359749025338868 ], [ 0, 1.6300378846472707, 12.359749025338868 ], [ -1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 0.00002869999796899009, 3.0806265819936045, 14.681115261062972 ], [ 2.86798259704176, 3.080630281993342, 14.681117961062782 ], [ 4.301978895562286, 0.5862794585108196, 14.880568346948296 ], [ 1.4339775985218495, 0.5862077585158937, 14.880503246952903 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Pt6", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2NA==", "lattice_vectors": [ [ 5.736006594080591, 0, 0 ], [ -2.8680027970403303, 5.0461666428984255, 0 ], [ 0, 0, 24.71949825067772 ] ], "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", "Au", "Au", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au" ], "system_name": "star" } ]
[ -26860.980673718692 ]
[]
[]
[ { "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": [ [ -0.0678354875542928, 1.6108745529744524, 9.999999347746538 ], [ -1.4849783872674815, 4.1042953765227885, 9.999999347746538 ], [ 2.834285807071577, 1.6108745529744524, 9.999999347746538 ], [ 1.4171429073583885, 4.1042953765227885, 9.999999347746538 ], [ 1.4171429035357885, 0.8054372764872262, 12.35974912533886 ], [ 3.8225997922580746e-9, 3.298858100035562, 12.35974912533886 ], [ 4.319264198161658, 0.8054372764872262, 12.35974912533886 ], [ 2.9021212984484697, 3.298858100035562, 12.35974912533886 ], [ -0.013848609558517822, 0.027110480890801293, 14.783386124806581 ], [ -1.4004588182399738, 2.4679456925993923, 14.783419051178251 ], [ 2.9440296341026215, 0.023399028981791237, 14.799621866538127 ], [ 1.4360488938081224, 2.4659290686925646, 14.68955061281303 ], [ -2.1110954471651846, 3.748652934842204, 16.609126662686084 ], [ -3.2428764613556122, 3.1050939140350313, 17.01105383888294 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAu6Pt6S", "chemical_formula_reduced": "Au6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzA3Mg==", "lattice_vectors": [ [ 5.80424258925174, 0, 0 ], [ -2.834285799426378, 4.986841647096672, 0 ], [ 0, 0, 24.71949825067772 ] ], "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": [ "Au", "Au", "Pt", "Pt", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -27210.837843840844 ]
[]
[]
[]
[]
37,336
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.773954
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8744479673511265, 1.8744479673511265 ], [ 1.8744479673511265, 0, 1.8744479673511265 ], [ 1.8744479673511265, 1.8744479673511265, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQxNg==", "lattice_vectors": [ [ 3.748895734702267, 0, 0 ], [ 0, 3.748895734702267, 0 ], [ 0, 0, 3.748895734702267 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt" ], "system_name": "bulk" } ]
[ -19419.324164533104 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 2.650869712406166, 0, 9.999999292331042 ], [ 2.650869712406166, 1.530480391692646, 12.164425339161319 ], [ 1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ -1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ 0, 1.530480391692646, 12.164425339161319 ], [ -0.0000021999998443128296, 3.081996081896689, 14.331123785830785 ], [ 1.3436586049134447, 0.7547154465911269, 14.33110688583198 ], [ 3.958091819898109, 0.7547258465903909, 14.331095485832787 ], [ 2.6508676124063144, 3.0609638833850727, 14.291981288600779 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Pt3", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTY5MA==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ -2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt" ], "system_name": "star" } ]
[ -58253.51503109464 ]
[]
[]
[ { "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": [ [ 5.301739627463188, 3.0609604515824618, 9.999999096637143 ], [ 1.3254349088539492, 0.7652401140434756, 9.999999096637143 ], [ 2.6508698150570287, 3.0609604515824618, 9.999999096637143 ], [ 3.9763047212601084, 0.7652401140434756, 9.999999096637143 ], [ 2.650869809755289, 1.5304802234955106, 12.164425139161333 ], [ 5.301739622161448, 1.5304802234955106, 12.164425139161333 ], [ 3.976304715958369, 3.826200561034497, 12.164425139161333 ], [ 6.627174528364527, 3.826200561034497, 12.164425139161333 ], [ 0.0683742137792488, -0.017116404143979122, 14.270186295143894 ], [ 5.336916730843823, 4.519614417780102, 14.451646747258856 ], [ 1.3401904666977043, 2.2321642979710834, 14.25335209316691 ], [ 4.002655178361588, 2.268884335587138, 14.368359847793053 ], [ 3.3806830761129563, 1.1322058446283232, 16.362037747254877 ], [ 2.242037732285488, 1.7545703984842134, 16.74889055224198 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Pt3S", "chemical_formula_reduced": "Cu9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDU3OQ==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ 2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "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": [ "Cu", "Pt", "Cu", "Cu", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -58603.22626642906 ]
[]
[]
[]
[]
37,354
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.416143
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0279845564858183, 2.0279845564858183, 0 ], [ 2.0279845564858183, 0, 2.075954753091116 ], [ 0, 2.0279845564858183, 2.075954753091116 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Pt2", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI4Nw==", "lattice_vectors": [ [ 4.055968712971665, 0, 0 ], [ 0, 4.055968712971665, 0 ], [ 0, 0, 4.151909706182217 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -8954.846111829427 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.868003197040302, 0, 9.999999292331042 ], [ 1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ -1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ 2.868003197040302, 1.6300378846472707, 12.359749025338868 ], [ 0, 1.6300378846472707, 12.359749025338868 ], [ -1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 0.00002869999796899009, 3.0806265819936045, 14.681115261062972 ], [ 2.86798259704176, 3.080630281993342, 14.681117961062782 ], [ 4.301978895562286, 0.5862794585108196, 14.880568346948296 ], [ 1.4339775985218495, 0.5862077585158937, 14.880503246952903 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Pt6", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2NA==", "lattice_vectors": [ [ 5.736006594080591, 0, 0 ], [ -2.8680027970403303, 5.0461666428984255, 0 ], [ 0, 0, 24.71949825067772 ] ], "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", "Au", "Au", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au" ], "system_name": "star" } ]
[ -26860.980673718692 ]
[]
[]
[ { "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": [ [ -0.0678354875542928, 1.6108745529744524, 9.999999347746538 ], [ -1.4849783872674815, 4.1042953765227885, 9.999999347746538 ], [ 2.834285807071577, 1.6108745529744524, 9.999999347746538 ], [ 1.4171429073583885, 4.1042953765227885, 9.999999347746538 ], [ 1.4171429035357885, 0.8054372764872262, 12.35974912533886 ], [ 3.8225997922580746e-9, 3.298858100035562, 12.35974912533886 ], [ 4.319264198161658, 0.8054372764872262, 12.35974912533886 ], [ 2.9021212984484697, 3.298858100035562, 12.35974912533886 ], [ 0.05009496772917438, 0.07709322569336936, 14.624420074334115 ], [ -1.3164273293702817, 2.5410926509711147, 14.74979729530306 ], [ 2.998161428763669, 0.07167793954616236, 14.90988894812837 ], [ 1.5675281260191025, 2.524307500513252, 14.763242774230562 ], [ -1.092474423957102, 3.552936270678952, 16.812886174353654 ], [ 0.0576667727265332, 2.971648505032181, 17.247812175069786 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAu6Pt6S", "chemical_formula_reduced": "Au6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzA4MA==", "lattice_vectors": [ [ 5.80424258925174, 0, 0 ], [ -2.834285799426378, 4.986841647096672, 0 ], [ 0, 0, 24.71949825067772 ] ], "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": [ "Au", "Au", "Pt", "Pt", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -27210.334097859024 ]
[]
[]
[]
[]
37,380
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.58534
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8744479673511265, 1.8744479673511265 ], [ 1.8744479673511265, 0, 1.8744479673511265 ], [ 1.8744479673511265, 1.8744479673511265, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQxNg==", "lattice_vectors": [ [ 3.748895734702267, 0, 0 ], [ 0, 3.748895734702267, 0 ], [ 0, 0, 3.748895734702267 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt" ], "system_name": "bulk" } ]
[ -19419.324164533104 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 2.650869712406166, 0, 9.999999292331042 ], [ 2.650869712406166, 1.530480391692646, 12.164425339161319 ], [ 1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ -1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ 0, 1.530480391692646, 12.164425339161319 ], [ -0.0000021999998443128296, 3.081996081896689, 14.331123785830785 ], [ 1.3436586049134447, 0.7547154465911269, 14.33110688583198 ], [ 3.958091819898109, 0.7547258465903909, 14.331095485832787 ], [ 2.6508676124063144, 3.0609638833850727, 14.291981288600779 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Pt3", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTY5MA==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ -2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt" ], "system_name": "star" } ]
[ -58253.51503109464 ]
[]
[]
[ { "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": [ [ 5.301739627463188, 3.0609604515824618, 9.999999096637143 ], [ 1.3254349088539492, 0.7652401140434756, 9.999999096637143 ], [ 2.6508698150570287, 3.0609604515824618, 9.999999096637143 ], [ 3.9763047212601084, 0.7652401140434756, 9.999999096637143 ], [ 2.650869809755289, 1.5304802234955106, 12.164425139161333 ], [ 5.301739622161448, 1.5304802234955106, 12.164425139161333 ], [ 3.976304715958369, 3.826200561034497, 12.164425139161333 ], [ 6.627174528364527, 3.826200561034497, 12.164425139161333 ], [ 0.017403190944120114, 0.010133341709981812, 14.306903225681987 ], [ 5.284388929043093, 4.601516564090788, 14.306870114116759 ], [ 1.3254114221474114, 2.275515156466865, 14.306817588129007 ], [ 3.976350451415242, 2.2956884821235826, 14.314795431725724 ], [ 3.9762713653652586, 2.2957419540416844, 16.666005249107723 ], [ 3.9763460085574365, 2.2956580867863137, 18.02125640754843 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Pt3S", "chemical_formula_reduced": "Cu9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDU4MQ==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ 2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "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": [ "Cu", "Pt", "Cu", "Cu", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -58601.86697168095 ]
[]
[]
[]
[]
37,394
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.241907
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8744479673511265, 1.8744479673511265 ], [ 1.8744479673511265, 0, 1.8744479673511265 ], [ 1.8744479673511265, 1.8744479673511265, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQxNg==", "lattice_vectors": [ [ 3.748895734702267, 0, 0 ], [ 0, 3.748895734702267, 0 ], [ 0, 0, 3.748895734702267 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt" ], "system_name": "bulk" } ]
[ -19419.324164533104 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 1.3254349062030795, 2.295720537538972, 9.999999292331042 ], [ 2.650869712406166, 0, 9.999999292331042 ], [ 2.650869712406166, 1.530480391692646, 12.164425339161319 ], [ 1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ -1.3254349062030795, 3.8262009292316184, 12.164425339161319 ], [ 0, 1.530480391692646, 12.164425339161319 ], [ -0.0000021999998443128296, 3.081996081896689, 14.331123785830785 ], [ 1.3436586049134447, 0.7547154465911269, 14.33110688583198 ], [ 3.958091819898109, 0.7547258465903909, 14.331095485832787 ], [ 2.6508676124063144, 3.0609638833850727, 14.291981288600779 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Pt3", "chemical_formula_reduced": "Cu3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTY5MA==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ -2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt" ], "system_name": "star" } ]
[ -58253.51503109464 ]
[]
[]
[ { "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": [ [ 5.301739627463188, 3.0609604515824618, 9.999999096637143 ], [ 1.3254349088539492, 0.7652401140434756, 9.999999096637143 ], [ 2.6508698150570287, 3.0609604515824618, 9.999999096637143 ], [ 3.9763047212601084, 0.7652401140434756, 9.999999096637143 ], [ 2.650869809755289, 1.5304802234955106, 12.164425139161333 ], [ 5.301739622161448, 1.5304802234955106, 12.164425139161333 ], [ 3.976304715958369, 3.826200561034497, 12.164425139161333 ], [ 6.627174528364527, 3.826200561034497, 12.164425139161333 ], [ 0.04044011379748848, 0.02413083530066857, 14.351525183567912 ], [ 5.297750823893413, 4.626783418234724, 14.304368208140685 ], [ 1.3536405904479907, 2.2748913862939526, 14.30590795674595 ], [ 4.007760544201568, 2.314547135980364, 14.30408115203625 ], [ -0.5854488924789962, -0.3400261457313694, 16.462820617754087 ], [ 5.747809210129665, 0.25279183539581823, 17.11023387650446 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Pt3S", "chemical_formula_reduced": "Cu9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDU4Mw==", "lattice_vectors": [ [ 5.301739624812318, 0, 0 ], [ 2.650869812406159, 4.591440675077973, 0 ], [ 0, 0, 24.328850278322665 ] ], "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": [ "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": [ "Cu", "Pt", "Cu", "Cu", "Cu", "Cu", "Cu", "Pt", "Cu", "Cu", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -58602.694218703225 ]
[]
[]
[]
[]
37,439
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.313576
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9440494624256446, 1.9440494624256446 ], [ 1.9440494624256446, 0, 1.9440494624256446 ], [ 1.9440494624256446, 1.9440494624256446, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NiPd3", "chemical_formula_reduced": "NiPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyNQ==", "lattice_vectors": [ [ 3.8880987248513033, 0, 0 ], [ 0, 3.8880987248513033, 0 ], [ 0, 0, 3.8880987248513033 ] ], "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": [ "Pd", "Pd", "Pd", "Ni" ], "system_name": "bulk" } ]
[ -12842.062873150822 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3746505027202442, 2.380964531506519, 9.999999292331042 ], [ 1.3746505027202442, 2.380964531506519, 9.999999292331042 ], [ 2.7493011054404812, 0, 9.999999292331042 ], [ 2.7493011054404812, 1.5873096876710129, 12.244794233473861 ], [ 1.3746505027202442, 3.968274319177525, 12.244794233473861 ], [ -1.3746505027202442, 3.968274319177525, 12.244794233473861 ], [ 0, 1.5873096876710129, 12.244794233473861 ], [ 0, 3.159690176398519, 14.522893972259803 ], [ 1.361721103635218, 0.8011192433072739, 14.52289387225981 ], [ 4.13688090724576, 0.801119343307267, 14.522893472259838 ], [ 2.749300105440552, 3.1746185753420826, 14.378219782497947 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Pd9", "chemical_formula_reduced": "NiPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ1OQ==", "lattice_vectors": [ [ 5.498602610880934, 0, 0 ], [ -2.7493008054405026, 4.761928663013067, 0 ], [ 0, 0, 24.489588266947738 ] ], "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": [ "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni" ], "system_name": "star" } ]
[ -38521.39023694812 ]
[]
[]
[ { "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": [ [ 2.7493009748564585, 3.1746191102626873, 9.999999224617808 ], [ 4.123951877576674, 0.793654778756154, 9.999999224617808 ], [ 1.3746505721362072, 0.793654778756154, 9.999999224617808 ], [ 5.498602280296925, 3.1746191102626873, 9.999999224617808 ], [ 4.1239515387447625, 3.968273884256913, 12.244794133473869 ], [ 5.498602441464978, 1.5873095527503793, 12.244794133473869 ], [ 6.87325284418523, 3.968273884256913, 12.244794133473869 ], [ 2.749301136024511, 1.5873095527503793, 12.244794133473869 ], [ 1.374647778713914, 2.4183187428056003, 14.535609288851061 ], [ 4.1238914352288685, 2.3809579552840536, 14.325814896305129 ], [ 2.7816178238805223, -0.01864985075032886, 14.535593297149921 ], [ -0.032392403482927996, -0.018693779542245156, 14.535597337931987 ], [ 1.3746296719482123, 0.7936497406356285, 16.27326327335221 ], [ 1.3746292430559066, 0.7936621406978671, 17.64296513696619 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HNi3Pd9S", "chemical_formula_reduced": "HNi3Pd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTkxMQ==", "lattice_vectors": [ [ 5.498602610880934, 0, 0 ], [ 2.7493008054405026, 4.761928663013067, 0 ], [ 0, 0, 24.489588266947738 ] ], "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": [ "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Ni", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -38870.64109362742 ]
[]
[]
[]
[]
37,515
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.36443
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9440494624256446, 1.9440494624256446 ], [ 1.9440494624256446, 0, 1.9440494624256446 ], [ 1.9440494624256446, 1.9440494624256446, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NiPd3", "chemical_formula_reduced": "NiPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyNQ==", "lattice_vectors": [ [ 3.8880987248513033, 0, 0 ], [ 0, 3.8880987248513033, 0 ], [ 0, 0, 3.8880987248513033 ] ], "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": [ "Pd", "Pd", "Pd", "Ni" ], "system_name": "bulk" } ]
[ -12842.062873150822 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3746505027202442, 2.380964531506519, 9.999999292331042 ], [ 1.3746505027202442, 2.380964531506519, 9.999999292331042 ], [ 2.7493011054404812, 0, 9.999999292331042 ], [ 2.7493011054404812, 1.5873096876710129, 12.244794233473861 ], [ 1.3746505027202442, 3.968274319177525, 12.244794233473861 ], [ -1.3746505027202442, 3.968274319177525, 12.244794233473861 ], [ 0, 1.5873096876710129, 12.244794233473861 ], [ 0, 3.159690176398519, 14.522893972259803 ], [ 1.361721103635218, 0.8011192433072739, 14.52289387225981 ], [ 4.13688090724576, 0.801119343307267, 14.522893472259838 ], [ 2.749300105440552, 3.1746185753420826, 14.378219782497947 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Pd9", "chemical_formula_reduced": "NiPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ1OQ==", "lattice_vectors": [ [ 5.498602610880934, 0, 0 ], [ -2.7493008054405026, 4.761928663013067, 0 ], [ 0, 0, 24.489588266947738 ] ], "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": [ "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni" ], "system_name": "star" } ]
[ -38521.39023694812 ]
[]
[]
[ { "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": [ [ 2.7493009748564585, 3.1746191102626873, 9.999999224617808 ], [ 4.123951877576674, 0.793654778756154, 9.999999224617808 ], [ 1.3746505721362072, 0.793654778756154, 9.999999224617808 ], [ 5.498602280296925, 3.1746191102626873, 9.999999224617808 ], [ 4.1239515387447625, 3.968273884256913, 12.244794133473869 ], [ 5.498602441464978, 1.5873095527503793, 12.244794133473869 ], [ 6.87325284418523, 3.968273884256913, 12.244794133473869 ], [ 2.749301136024511, 1.5873095527503793, 12.244794133473869 ], [ 1.3747306343019616, 2.366954594522089, 14.537627377861787 ], [ 4.1239242563972, 2.3808689357896275, 14.307930639785543 ], [ 2.737164769775027, 0.007024744782461583, 14.537637712468037 ], [ 0.012121231590416006, 0.006917782340832983, 14.537604406627992 ], [ 6.8732237098395625, 3.9682713461489354, 16.26889109817974 ], [ 6.873195221577216, 3.968292479588342, 17.63606948114992 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HNi3Pd9S", "chemical_formula_reduced": "HNi3Pd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTkxNQ==", "lattice_vectors": [ [ 5.498602610880934, 0, 0 ], [ 2.7493008054405026, 4.761928663013067, 0 ], [ 0, 0, 24.489588266947738 ] ], "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": [ "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Ni", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -38870.69194762216 ]
[]
[]
[]
[]
37,537
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.479607
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0279845564858183, 2.0279845564858183, 0 ], [ 2.0279845564858183, 0, 2.075954753091116 ], [ 0, 2.0279845564858183, 2.075954753091116 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Pt2", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI4Nw==", "lattice_vectors": [ [ 4.055968712971665, 0, 0 ], [ 0, 4.055968712971665, 0 ], [ 0, 0, 4.151909706182217 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -8954.846111829427 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.868003197040302, 0, 9.999999292331042 ], [ 1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ -1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ 2.868003197040302, 1.6300378846472707, 12.359749025338868 ], [ 0, 1.6300378846472707, 12.359749025338868 ], [ -1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 0.00002869999796899009, 3.0806265819936045, 14.681115261062972 ], [ 2.86798259704176, 3.080630281993342, 14.681117961062782 ], [ 4.301978895562286, 0.5862794585108196, 14.880568346948296 ], [ 1.4339775985218495, 0.5862077585158937, 14.880503246952903 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Pt6", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2NA==", "lattice_vectors": [ [ 5.736006594080591, 0, 0 ], [ -2.8680027970403303, 5.0461666428984255, 0 ], [ 0, 0, 24.71949825067772 ] ], "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", "Au", "Au", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au" ], "system_name": "star" } ]
[ -26860.980673718692 ]
[]
[]
[ { "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": [ [ -0.0678354875542928, 1.6108745529744524, 9.999999347746538 ], [ -1.4849783872674815, 4.1042953765227885, 9.999999347746538 ], [ 2.834285807071577, 1.6108745529744524, 9.999999347746538 ], [ 1.4171429073583885, 4.1042953765227885, 9.999999347746538 ], [ 1.4171429035357885, 0.8054372764872262, 12.35974912533886 ], [ 3.8225997922580746e-9, 3.298858100035562, 12.35974912533886 ], [ 4.319264198161658, 0.8054372764872262, 12.35974912533886 ], [ 2.9021212984484697, 3.298858100035562, 12.35974912533886 ], [ 0.07968961382759601, 0.045292545430848936, 14.810388221525725 ], [ -1.3327432791689384, 2.5413808505235833, 14.663472975889464 ], [ 2.971153930578136, 0.033352889580437375, 14.809967940616467 ], [ 1.5489385672315636, 2.5356657803907616, 14.810010136799981 ], [ 0.014214922977220955, 0.008101957058263609, 17.10009406484984 ], [ 1.8290735174132684, 4.338407993566304, 17.354540462729457 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAu6Pt6S", "chemical_formula_reduced": "Au6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzA5MA==", "lattice_vectors": [ [ 5.80424258925174, 0, 0 ], [ -2.834285799426378, 4.986841647096672, 0 ], [ 0, 0, 24.71949825067772 ] ], "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": [ "Au", "Au", "Pt", "Pt", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -27210.397561472986 ]
[]
[]
[]
[]
37,557
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.89951
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9440494624256446, 1.9440494624256446 ], [ 1.9440494624256446, 0, 1.9440494624256446 ], [ 1.9440494624256446, 1.9440494624256446, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NiPd3", "chemical_formula_reduced": "NiPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyNQ==", "lattice_vectors": [ [ 3.8880987248513033, 0, 0 ], [ 0, 3.8880987248513033, 0 ], [ 0, 0, 3.8880987248513033 ] ], "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": [ "Pd", "Pd", "Pd", "Ni" ], "system_name": "bulk" } ]
[ -12842.062873150822 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3746505027202442, 2.380964531506519, 9.999999292331042 ], [ 1.3746505027202442, 2.380964531506519, 9.999999292331042 ], [ 2.7493011054404812, 0, 9.999999292331042 ], [ 2.7493011054404812, 1.5873096876710129, 12.244794233473861 ], [ 1.3746505027202442, 3.968274319177525, 12.244794233473861 ], [ -1.3746505027202442, 3.968274319177525, 12.244794233473861 ], [ 0, 1.5873096876710129, 12.244794233473861 ], [ 0, 3.159690176398519, 14.522893972259803 ], [ 1.361721103635218, 0.8011192433072739, 14.52289387225981 ], [ 4.13688090724576, 0.801119343307267, 14.522893472259838 ], [ 2.749300105440552, 3.1746185753420826, 14.378219782497947 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Pd9", "chemical_formula_reduced": "NiPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ1OQ==", "lattice_vectors": [ [ 5.498602610880934, 0, 0 ], [ -2.7493008054405026, 4.761928663013067, 0 ], [ 0, 0, 24.489588266947738 ] ], "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": [ "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni" ], "system_name": "star" } ]
[ -38521.39023694812 ]
[]
[]
[ { "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": [ [ 2.7493009748564585, 3.1746191102626873, 9.999999224617808 ], [ 4.123951877576674, 0.793654778756154, 9.999999224617808 ], [ 1.3746505721362072, 0.793654778756154, 9.999999224617808 ], [ 5.498602280296925, 3.1746191102626873, 9.999999224617808 ], [ 4.1239515387447625, 3.968273884256913, 12.244794133473869 ], [ 5.498602441464978, 1.5873095527503793, 12.244794133473869 ], [ 6.87325284418523, 3.968273884256913, 12.244794133473869 ], [ 2.749301136024511, 1.5873095527503793, 12.244794133473869 ], [ 1.3743948411025126, 2.5672509998513195, 14.446133541408821 ], [ 4.1242122372114896, 2.540349360064501, 14.426641225054864 ], [ 2.7220091030238467, 0.14119474678097738, 14.570180775305333 ], [ 0.027482242905740847, 0.14173364472391323, 14.570246309443537 ], [ 4.124025982055965, 1.0834696857782762, 16.265404246112702 ], [ 4.124001048897986, 2.4687854008701366, 16.448693410339786 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HNi3Pd9S", "chemical_formula_reduced": "HNi3Pd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTkwOQ==", "lattice_vectors": [ [ 5.498602610880934, 0, 0 ], [ 2.7493008054405026, 4.761928663013067, 0 ], [ 0, 0, 24.489588266947738 ] ], "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": [ "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Ni", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -38871.2270275125 ]
[]
[]
[]
[]
37,559
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.236261
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0279845564858183, 2.0279845564858183, 0 ], [ 2.0279845564858183, 0, 2.075954753091116 ], [ 0, 2.0279845564858183, 2.075954753091116 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Pt2", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI4Nw==", "lattice_vectors": [ [ 4.055968712971665, 0, 0 ], [ 0, 4.055968712971665, 0 ], [ 0, 0, 4.151909706182217 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -8954.846111829427 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.868003197040302, 0, 9.999999292331042 ], [ 1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ -1.434001598520151, 2.52308322144922, 9.999999292331042 ], [ 2.868003197040302, 1.6300378846472707, 12.359749025338868 ], [ 0, 1.6300378846472707, 12.359749025338868 ], [ -1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 1.434001598520151, 4.15312110609649, 12.359749025338868 ], [ 0.00002869999796899009, 3.0806265819936045, 14.681115261062972 ], [ 2.86798259704176, 3.080630281993342, 14.681117961062782 ], [ 4.301978895562286, 0.5862794585108196, 14.880568346948296 ], [ 1.4339775985218495, 0.5862077585158937, 14.880503246952903 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Pt6", "chemical_formula_reduced": "AuPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2NA==", "lattice_vectors": [ [ 5.736006594080591, 0, 0 ], [ -2.8680027970403303, 5.0461666428984255, 0 ], [ 0, 0, 24.71949825067772 ] ], "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", "Au", "Au", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au" ], "system_name": "star" } ]
[ -26860.980673718692 ]
[]
[]
[ { "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": [ [ -0.0678354875542928, 1.6108745529744524, 9.999999347746538 ], [ -1.4849783872674815, 4.1042953765227885, 9.999999347746538 ], [ 2.834285807071577, 1.6108745529744524, 9.999999347746538 ], [ 1.4171429073583885, 4.1042953765227885, 9.999999347746538 ], [ 1.4171429035357885, 0.8054372764872262, 12.35974912533886 ], [ 3.8225997922580746e-9, 3.298858100035562, 12.35974912533886 ], [ 4.319264198161658, 0.8054372764872262, 12.35974912533886 ], [ 2.9021212984484697, 3.298858100035562, 12.35974912533886 ], [ 0.14135727229215891, 0.10670487695963858, 14.64119680228488 ], [ -1.2531271610129113, 2.5602341289888053, 14.64120906315601 ], [ 3.042786178424894, 0.07996941653438223, 14.891456780099254 ], [ 1.6349013190847483, 2.5786196067996383, 14.824264264673761 ], [ 2.357609853056464, -0.30949560040717156, 17.157360070240802 ], [ 3.4189760988132223, 0.29374584793312875, 17.74155582408208 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAu6Pt6S", "chemical_formula_reduced": "Au6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzA4OA==", "lattice_vectors": [ [ 5.80424258925174, 0, 0 ], [ -2.834285799426378, 4.986841647096672, 0 ], [ 0, 0, 24.71949825067772 ] ], "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": [ "Au", "Au", "Pt", "Pt", "Pt", "Pt", "Au", "Au", "Pt", "Pt", "Au", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -27209.681694046292 ]
[]
[]
[]
[]
37,574
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.886156
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9440494624256446, 1.9440494624256446 ], [ 1.9440494624256446, 0, 1.9440494624256446 ], [ 1.9440494624256446, 1.9440494624256446, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NiPd3", "chemical_formula_reduced": "NiPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgyNQ==", "lattice_vectors": [ [ 3.8880987248513033, 0, 0 ], [ 0, 3.8880987248513033, 0 ], [ 0, 0, 3.8880987248513033 ] ], "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": [ "Pd", "Pd", "Pd", "Ni" ], "system_name": "bulk" } ]
[ -12842.062873150822 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3746505027202442, 2.380964531506519, 9.999999292331042 ], [ 1.3746505027202442, 2.380964531506519, 9.999999292331042 ], [ 2.7493011054404812, 0, 9.999999292331042 ], [ 2.7493011054404812, 1.5873096876710129, 12.244794233473861 ], [ 1.3746505027202442, 3.968274319177525, 12.244794233473861 ], [ -1.3746505027202442, 3.968274319177525, 12.244794233473861 ], [ 0, 1.5873096876710129, 12.244794233473861 ], [ 0, 3.159690176398519, 14.522893972259803 ], [ 1.361721103635218, 0.8011192433072739, 14.52289387225981 ], [ 4.13688090724576, 0.801119343307267, 14.522893472259838 ], [ 2.749300105440552, 3.1746185753420826, 14.378219782497947 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Pd9", "chemical_formula_reduced": "NiPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ1OQ==", "lattice_vectors": [ [ 5.498602610880934, 0, 0 ], [ -2.7493008054405026, 4.761928663013067, 0 ], [ 0, 0, 24.489588266947738 ] ], "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": [ "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni" ], "system_name": "star" } ]
[ -38521.39023694812 ]
[]
[]
[ { "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": [ [ 2.7493009748564585, 3.1746191102626873, 9.999999224617808 ], [ 4.123951877576674, 0.793654778756154, 9.999999224617808 ], [ 1.3746505721362072, 0.793654778756154, 9.999999224617808 ], [ 5.498602280296925, 3.1746191102626873, 9.999999224617808 ], [ 4.1239515387447625, 3.968273884256913, 12.244794133473869 ], [ 5.498602441464978, 1.5873095527503793, 12.244794133473869 ], [ 6.87325284418523, 3.968273884256913, 12.244794133473869 ], [ 2.749301136024511, 1.5873095527503793, 12.244794133473869 ], [ 1.3187177981122553, 2.376757891345918, 14.54910376218421 ], [ 4.0839525053107995, 2.3577322625190047, 14.422827363515697 ], [ 2.7178589424155137, -0.046275556076144315, 14.54911250496722 ], [ -0.04976750831639167, -0.028584238708322017, 14.468885348492348 ], [ 2.969800236811617, 1.7144584337941462, 16.25474885074734 ], [ 4.069696743781591, 2.3498455324576795, 16.78503953799511 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HNi3Pd9S", "chemical_formula_reduced": "HNi3Pd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTkxMw==", "lattice_vectors": [ [ 5.498602610880934, 0, 0 ], [ 2.7493008054405026, 4.761928663013067, 0 ], [ 0, 0, 24.489588266947738 ] ], "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": [ "Pd", "Pd", "Ni", "Pd", "Pd", "Pd", "Ni", "Pd", "Pd", "Ni", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -38871.21367338981 ]
[]
[]
[]
[]
37,581
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.434742
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8922659660902021, 1.8922659660902021, 0 ], [ 1.8922659660902021, 0, 1.7979101727674693 ], [ 0, 1.8922659660902021, 1.7979101727674693 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Ni2", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5MA==", "lattice_vectors": [ [ 3.7845317321804184, 0, 0 ], [ 0, 3.7845317321804184, 0 ], [ 0, 0, 3.59582074553491 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -14362.470009237306 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8486173276452793, 2.297720437397446, 9.999999292331042 ], [ 2.610206815283753, 0, 9.999999292331042 ], [ 1.238410512361526, 2.297720437397446, 9.999999292331042 ], [ 5.220413630567506, 3.1167169794395986, 12.146802440408436 ], [ 1.371796302922227, 0.8189965420421529, 12.146802440408436 ], [ 2.610206815283753, 3.1167169794395986, 12.146802440408436 ], [ 3.9820031182059803, 0.8189965420421529, 12.146802440408436 ], [ 2.6499035124745407, 1.5820594880425531, 14.253342691335112 ], [ 6.498669440109305, 3.8798669254338423, 14.253425991329218 ], [ 5.277534026525274, 1.592401487310682, 14.259514890898325 ], [ 3.905685723606726, 3.8902097247019145, 14.259514790898333 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Ni6", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2OA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir" ], "system_name": "star" } ]
[ -43080.51925945129 ]
[]
[]
[ { "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": [ [ 4.953641842984339, 2.957447554162735, 9.999999480557182 ], [ 3.715231430622806, 0.6597272167652816, 9.999999480557182 ], [ 1.1050246153390526, 0.6597272167652816, 9.999999480557182 ], [ 2.343435027700586, 2.957447554162735, 9.999999480557182 ], [ 6.325438149137456, 3.7764441144788203, 12.146802640408424 ], [ 5.087027736775923, 1.4787237770813675, 12.146802640408424 ], [ 2.4768209214921697, 1.4787237770813675, 12.146802640408424 ], [ 3.715231333853703, 3.7764441144788203, 12.146802640408424 ], [ 3.7622907536415595, 2.2462614474730653, 14.219427122848694 ], [ 2.5726784794463677, -0.07329795429275796, 14.326294012258058 ], [ -0.09193380959169421, -0.05497206296130248, 14.193356367460769 ], [ 1.156062922132161, 2.2994639992390122, 14.3263153663371 ], [ 1.8840962671558126, 1.1248580717636967, 16.211632337966243 ], [ 0.7694027570961744, 0.459343205363036, 16.647738968871224 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Ni6S", "chemical_formula_reduced": "HIr6Ni6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk5Ng==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "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": [ "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -43430.89128188159 ]
[]
[]
[]
[]
37,684
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.169024
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8922659660902021, 1.8922659660902021, 0 ], [ 1.8922659660902021, 0, 1.7979101727674693 ], [ 0, 1.8922659660902021, 1.7979101727674693 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Ni2", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5MA==", "lattice_vectors": [ [ 3.7845317321804184, 0, 0 ], [ 0, 3.7845317321804184, 0 ], [ 0, 0, 3.59582074553491 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -14362.470009237306 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8486173276452793, 2.297720437397446, 9.999999292331042 ], [ 2.610206815283753, 0, 9.999999292331042 ], [ 1.238410512361526, 2.297720437397446, 9.999999292331042 ], [ 5.220413630567506, 3.1167169794395986, 12.146802440408436 ], [ 1.371796302922227, 0.8189965420421529, 12.146802440408436 ], [ 2.610206815283753, 3.1167169794395986, 12.146802440408436 ], [ 3.9820031182059803, 0.8189965420421529, 12.146802440408436 ], [ 2.6499035124745407, 1.5820594880425531, 14.253342691335112 ], [ 6.498669440109305, 3.8798669254338423, 14.253425991329218 ], [ 5.277534026525274, 1.592401487310682, 14.259514890898325 ], [ 3.905685723606726, 3.8902097247019145, 14.259514790898333 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Ni6", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2OA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir" ], "system_name": "star" } ]
[ -43080.51925945129 ]
[]
[]
[ { "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": [ [ 4.953641842984339, 2.957447554162735, 9.999999480557182 ], [ 3.715231430622806, 0.6597272167652816, 9.999999480557182 ], [ 1.1050246153390526, 0.6597272167652816, 9.999999480557182 ], [ 2.343435027700586, 2.957447554162735, 9.999999480557182 ], [ 6.325438149137456, 3.7764441144788203, 12.146802640408424 ], [ 5.087027736775923, 1.4787237770813675, 12.146802640408424 ], [ 2.4768209214921697, 1.4787237770813675, 12.146802640408424 ], [ 3.715231333853703, 3.7764441144788203, 12.146802640408424 ], [ 3.7002441025018866, 2.2915148473187186, 14.221206216444223 ], [ 2.5618628414356084, -0.03480640993289625, 14.202633463683776 ], [ -0.10048299487172987, -0.03882835799323945, 14.353705604602247 ], [ 1.135267087746187, 2.2687284742142055, 14.350160900362118 ], [ 0.40631348576318, 1.132200593346833, 16.222444036941233 ], [ -0.6929192821365688, 1.8560166851102105, 16.609471851888113 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Ni6S", "chemical_formula_reduced": "HIr6Ni6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzAwNg==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "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": [ "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -43430.625563942645 ]
[]
[]
[]
[]
37,705
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.107888
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8922659660902021, 1.8922659660902021, 0 ], [ 1.8922659660902021, 0, 1.7979101727674693 ], [ 0, 1.8922659660902021, 1.7979101727674693 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Ni2", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5MA==", "lattice_vectors": [ [ 3.7845317321804184, 0, 0 ], [ 0, 3.7845317321804184, 0 ], [ 0, 0, 3.59582074553491 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -14362.470009237306 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8486173276452793, 2.297720437397446, 9.999999292331042 ], [ 2.610206815283753, 0, 9.999999292331042 ], [ 1.238410512361526, 2.297720437397446, 9.999999292331042 ], [ 5.220413630567506, 3.1167169794395986, 12.146802440408436 ], [ 1.371796302922227, 0.8189965420421529, 12.146802440408436 ], [ 2.610206815283753, 3.1167169794395986, 12.146802440408436 ], [ 3.9820031182059803, 0.8189965420421529, 12.146802440408436 ], [ 2.6499035124745407, 1.5820594880425531, 14.253342691335112 ], [ 6.498669440109305, 3.8798669254338423, 14.253425991329218 ], [ 5.277534026525274, 1.592401487310682, 14.259514890898325 ], [ 3.905685723606726, 3.8902097247019145, 14.259514790898333 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Ni6", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2OA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir" ], "system_name": "star" } ]
[ -43080.51925945129 ]
[]
[]
[ { "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": [ [ 4.953641842984339, 2.957447554162735, 9.999999480557182 ], [ 3.715231430622806, 0.6597272167652816, 9.999999480557182 ], [ 1.1050246153390526, 0.6597272167652816, 9.999999480557182 ], [ 2.343435027700586, 2.957447554162735, 9.999999480557182 ], [ 6.325438149137456, 3.7764441144788203, 12.146802640408424 ], [ 5.087027736775923, 1.4787237770813675, 12.146802640408424 ], [ 2.4768209214921697, 1.4787237770813675, 12.146802640408424 ], [ 3.715231333853703, 3.7764441144788203, 12.146802640408424 ], [ 3.7660433131050928, 2.332810570937306, 14.327004187221233 ], [ 2.601621791259569, -0.0021977695027206637, 14.320302771910915 ], [ -0.021425303936568645, -0.05440000412434131, 14.215715837357152 ], [ 1.159730020017525, 2.2950559376577324, 14.214324979867616 ], [ 3.252459797912542, 1.2506877997288648, 16.224617342869657 ], [ 4.4989444792369, 0.8332175099286112, 16.59967538267781 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Ni6S", "chemical_formula_reduced": "HIr6Ni6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzAwMg==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "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": [ "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -43430.56442826257 ]
[]
[]
[]
[]
37,725
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.855253
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8922659660902021, 1.8922659660902021, 0 ], [ 1.8922659660902021, 0, 1.7979101727674693 ], [ 0, 1.8922659660902021, 1.7979101727674693 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Ni2", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5MA==", "lattice_vectors": [ [ 3.7845317321804184, 0, 0 ], [ 0, 3.7845317321804184, 0 ], [ 0, 0, 3.59582074553491 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -14362.470009237306 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8486173276452793, 2.297720437397446, 9.999999292331042 ], [ 2.610206815283753, 0, 9.999999292331042 ], [ 1.238410512361526, 2.297720437397446, 9.999999292331042 ], [ 5.220413630567506, 3.1167169794395986, 12.146802440408436 ], [ 1.371796302922227, 0.8189965420421529, 12.146802440408436 ], [ 2.610206815283753, 3.1167169794395986, 12.146802440408436 ], [ 3.9820031182059803, 0.8189965420421529, 12.146802440408436 ], [ 2.6499035124745407, 1.5820594880425531, 14.253342691335112 ], [ 6.498669440109305, 3.8798669254338423, 14.253425991329218 ], [ 5.277534026525274, 1.592401487310682, 14.259514890898325 ], [ 3.905685723606726, 3.8902097247019145, 14.259514790898333 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Ni6", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2OA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir" ], "system_name": "star" } ]
[ -43080.51925945129 ]
[]
[]
[ { "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": [ [ 4.953641842984339, 2.957447554162735, 9.999999480557182 ], [ 3.715231430622806, 0.6597272167652816, 9.999999480557182 ], [ 1.1050246153390526, 0.6597272167652816, 9.999999480557182 ], [ 2.343435027700586, 2.957447554162735, 9.999999480557182 ], [ 6.325438149137456, 3.7764441144788203, 12.146802640408424 ], [ 5.087027736775923, 1.4787237770813675, 12.146802640408424 ], [ 2.4768209214921697, 1.4787237770813675, 12.146802640408424 ], [ 3.715231333853703, 3.7764441144788203, 12.146802640408424 ], [ 3.812828798696552, 2.256933627765209, 14.340472804924971 ], [ 2.5734861752484655, -0.022073032039445932, 14.231532480598494 ], [ -0.052607708519155506, -0.011728226345533771, 14.340317301557567 ], [ 1.194513765113176, 2.271663991167417, 14.217912197916986 ], [ 3.0718382368091532, 3.3915222878131064, 16.129624171683737 ], [ 4.203716960650034, 4.067533080974269, 16.530753890036817 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Ni6S", "chemical_formula_reduced": "HIr6Ni6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzAwMA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "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": [ "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -43430.31179301278 ]
[]
[]
[]
[]
37,753
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.901943
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8922659660902021, 1.8922659660902021, 0 ], [ 1.8922659660902021, 0, 1.7979101727674693 ], [ 0, 1.8922659660902021, 1.7979101727674693 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Ni2", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5MA==", "lattice_vectors": [ [ 3.7845317321804184, 0, 0 ], [ 0, 3.7845317321804184, 0 ], [ 0, 0, 3.59582074553491 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -14362.470009237306 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8486173276452793, 2.297720437397446, 9.999999292331042 ], [ 2.610206815283753, 0, 9.999999292331042 ], [ 1.238410512361526, 2.297720437397446, 9.999999292331042 ], [ 5.220413630567506, 3.1167169794395986, 12.146802440408436 ], [ 1.371796302922227, 0.8189965420421529, 12.146802440408436 ], [ 2.610206815283753, 3.1167169794395986, 12.146802440408436 ], [ 3.9820031182059803, 0.8189965420421529, 12.146802440408436 ], [ 2.6499035124745407, 1.5820594880425531, 14.253342691335112 ], [ 6.498669440109305, 3.8798669254338423, 14.253425991329218 ], [ 5.277534026525274, 1.592401487310682, 14.259514890898325 ], [ 3.905685723606726, 3.8902097247019145, 14.259514790898333 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Ni6", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2OA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir" ], "system_name": "star" } ]
[ -43080.51925945129 ]
[]
[]
[ { "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": [ [ 4.953641842984339, 2.957447554162735, 9.999999480557182 ], [ 3.715231430622806, 0.6597272167652816, 9.999999480557182 ], [ 1.1050246153390526, 0.6597272167652816, 9.999999480557182 ], [ 2.343435027700586, 2.957447554162735, 9.999999480557182 ], [ 6.325438149137456, 3.7764441144788203, 12.146802640408424 ], [ 5.087027736775923, 1.4787237770813675, 12.146802640408424 ], [ 2.4768209214921697, 1.4787237770813675, 12.146802640408424 ], [ 3.715231333853703, 3.7764441144788203, 12.146802640408424 ], [ 3.8166376347656614, 2.2784802658616794, 14.294236267903914 ], [ 2.5806029445536502, -0.004214400520362937, 14.346392452017353 ], [ -0.07672388641038834, -0.04666079950671584, 14.28960534798447 ], [ 1.2209994351380062, 2.272607936040986, 14.34686544851217 ], [ 5.310304564625984, 3.170872406012218, 16.053954207018993 ], [ 2.479186144528206, 1.477535304214052, 15.413697065825646 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Ni6S", "chemical_formula_reduced": "HIr6Ni6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzAxMA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "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": [ "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -43431.3584835191 ]
[]
[]
[]
[]
37,774
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.108577
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8922659660902021, 1.8922659660902021, 0 ], [ 1.8922659660902021, 0, 1.7979101727674693 ], [ 0, 1.8922659660902021, 1.7979101727674693 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Ni2", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5MA==", "lattice_vectors": [ [ 3.7845317321804184, 0, 0 ], [ 0, 3.7845317321804184, 0 ], [ 0, 0, 3.59582074553491 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -14362.470009237306 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8486173276452793, 2.297720437397446, 9.999999292331042 ], [ 2.610206815283753, 0, 9.999999292331042 ], [ 1.238410512361526, 2.297720437397446, 9.999999292331042 ], [ 5.220413630567506, 3.1167169794395986, 12.146802440408436 ], [ 1.371796302922227, 0.8189965420421529, 12.146802440408436 ], [ 2.610206815283753, 3.1167169794395986, 12.146802440408436 ], [ 3.9820031182059803, 0.8189965420421529, 12.146802440408436 ], [ 2.6499035124745407, 1.5820594880425531, 14.253342691335112 ], [ 6.498669440109305, 3.8798669254338423, 14.253425991329218 ], [ 5.277534026525274, 1.592401487310682, 14.259514890898325 ], [ 3.905685723606726, 3.8902097247019145, 14.259514790898333 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Ni6", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2OA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir" ], "system_name": "star" } ]
[ -43080.51925945129 ]
[]
[]
[ { "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": [ [ 4.953641842984339, 2.957447554162735, 9.999999480557182 ], [ 3.715231430622806, 0.6597272167652816, 9.999999480557182 ], [ 1.1050246153390526, 0.6597272167652816, 9.999999480557182 ], [ 2.343435027700586, 2.957447554162735, 9.999999480557182 ], [ 6.325438149137456, 3.7764441144788203, 12.146802640408424 ], [ 5.087027736775923, 1.4787237770813675, 12.146802640408424 ], [ 2.4768209214921697, 1.4787237770813675, 12.146802640408424 ], [ 3.715231333853703, 3.7764441144788203, 12.146802640408424 ], [ 3.8757427751446016, 2.2596417990773574, 14.297124437461328 ], [ 2.5739559769059555, -0.02177279811383956, 14.228669357748121 ], [ -0.020407776447613903, 0.041713968460722735, 14.297214129452026 ], [ 1.224954706391787, 2.2895816786946117, 14.320282851154586 ], [ 2.7858590260689438, 3.221575143746213, 15.944306064209055 ], [ 1.2834487945281146, 2.324572480684584, 15.97167839808711 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Ni6S", "chemical_formula_reduced": "HIr6Ni6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk5Mg==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "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": [ "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -43430.56511766298 ]
[]
[]
[]
[]
37,794
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.144642
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.963007161084067, 1.963007161084067 ], [ 1.963007161084067, 0, 1.963007161084067 ], [ 1.963007161084067, 1.963007161084067, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FePt3", "chemical_formula_reduced": "FePt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgxMw==", "lattice_vectors": [ [ 3.9260147221681057, 0, 0 ], [ 0, 3.9260147221681057, 0 ], [ 0, 0, 3.9260147221681057 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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", "Fe" ], "system_name": "bulk" } ]
[ -12089.425975571477 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.388055601771607, 2.404182929863425, 9.999999292331042 ], [ 1.388055601771607, 2.404182929863425, 9.999999292331042 ], [ 2.776111303543207, 0, 9.999999292331042 ], [ 2.776111303543207, 1.602788586575619, 12.266684631924745 ], [ 1.388055601771607, 4.006971516439044, 12.266684631924745 ], [ -1.388055601771607, 4.006971516439044, 12.266684631924745 ], [ 0, 1.602788586575619, 12.266684631924745 ], [ -1.9999998584662083e-7, 3.174211875370863, 14.521807272336705 ], [ 1.360892503693855, 0.8170769421779971, 14.521808272336633 ], [ 4.19132980339258, 0.8170771421779829, 14.521807672336676 ], [ 2.7761116035431854, 3.2055780731511745, 14.463606476455395 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Pt9", "chemical_formula_reduced": "FePt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc0Mw==", "lattice_vectors": [ [ 5.552222607086414, 0, 0 ], [ -2.7761108035432422, 4.8083656597268645, 0 ], [ 0, 0, 24.53336926384949 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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", "Fe", "Pt", "Pt", "Pt", "Fe", "Pt", "Pt", "Pt", "Fe" ], "system_name": "star" } ]
[ -36262.980075857806 ]
[]
[]
[ { "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": [ [ 5.552222276529215, 3.2055771080873647, 9.999999271701643 ], [ 4.164166874757594, 0.8013942782239326, 9.999999271701643 ], [ 2.7761109729860083, 3.2055771080873647, 9.999999271701643 ], [ 1.388055571214387, 0.8013942782239326, 9.999999271701643 ], [ 5.552222437643648, 1.6027885516394997, 12.266684631924745 ], [ 2.7761111341004407, 1.6027885516394997, 12.266684631924745 ], [ 4.164166535872062, 4.0069713815029315, 12.266684631924745 ], [ 6.940277839415269, 4.0069713815029315, 12.266684631924745 ], [ -0.024309014394970387, -0.014024988064269061, 14.558119647595127 ], [ 2.8003672360507355, -0.013987636679824302, 14.558134367616686 ], [ 1.38806355783641, 2.432324583267318, 14.558106105175293 ], [ 4.164168937309444, 2.404171982190504, 14.396991519347143 ], [ 1.3880502660633265, 0.801416968901481, 16.40396341867176 ], [ 1.3880687022236038, 0.8013678225960729, 17.78895361346876 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Pt9S", "chemical_formula_reduced": "Fe3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTIxMw==", "lattice_vectors": [ [ 5.552222607086414, 0, 0 ], [ 2.7761108035432422, 4.8083656597268645, 0 ], [ 0, 0, 24.53336926384949 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "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": [ "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", "Fe", "Pt", "Pt", "Pt", "Fe", "Pt", "Pt", "Pt", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -36611.77271487404 ]
[]
[]
[]
[]
37,885
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.314588
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.963007161084067, 1.963007161084067 ], [ 1.963007161084067, 0, 1.963007161084067 ], [ 1.963007161084067, 1.963007161084067, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FePt3", "chemical_formula_reduced": "FePt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgxMw==", "lattice_vectors": [ [ 3.9260147221681057, 0, 0 ], [ 0, 3.9260147221681057, 0 ], [ 0, 0, 3.9260147221681057 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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", "Fe" ], "system_name": "bulk" } ]
[ -12089.425975571477 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.388055601771607, 2.404182929863425, 9.999999292331042 ], [ 1.388055601771607, 2.404182929863425, 9.999999292331042 ], [ 2.776111303543207, 0, 9.999999292331042 ], [ 2.776111303543207, 1.602788586575619, 12.266684631924745 ], [ 1.388055601771607, 4.006971516439044, 12.266684631924745 ], [ -1.388055601771607, 4.006971516439044, 12.266684631924745 ], [ 0, 1.602788586575619, 12.266684631924745 ], [ -1.9999998584662083e-7, 3.174211875370863, 14.521807272336705 ], [ 1.360892503693855, 0.8170769421779971, 14.521808272336633 ], [ 4.19132980339258, 0.8170771421779829, 14.521807672336676 ], [ 2.7761116035431854, 3.2055780731511745, 14.463606476455395 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Pt9", "chemical_formula_reduced": "FePt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc0Mw==", "lattice_vectors": [ [ 5.552222607086414, 0, 0 ], [ -2.7761108035432422, 4.8083656597268645, 0 ], [ 0, 0, 24.53336926384949 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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", "Fe", "Pt", "Pt", "Pt", "Fe", "Pt", "Pt", "Pt", "Fe" ], "system_name": "star" } ]
[ -36262.980075857806 ]
[]
[]
[ { "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": [ [ 5.552222276529215, 3.2055771080873647, 9.999999271701643 ], [ 4.164166874757594, 0.8013942782239326, 9.999999271701643 ], [ 2.7761109729860083, 3.2055771080873647, 9.999999271701643 ], [ 1.388055571214387, 0.8013942782239326, 9.999999271701643 ], [ 5.552222437643648, 1.6027885516394997, 12.266684631924745 ], [ 2.7761111341004407, 1.6027885516394997, 12.266684631924745 ], [ 4.164166535872062, 4.0069713815029315, 12.266684631924745 ], [ 6.940277839415269, 4.0069713815029315, 12.266684631924745 ], [ -0.1505639948768397, -0.08692824533909549, 14.463928560313585 ], [ 2.649049003547665, -0.08650622951023824, 14.575568319549701 ], [ 1.2496077481368524, 2.3373965013040676, 14.575568540350025 ], [ 4.170750111294256, 2.4079838188756177, 14.493227585623677 ], [ 2.8056170091098664, 1.6198235621816606, 16.2658768591028 ], [ 2.79996317284011, 1.616559898415218, 17.638994203444664 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Pt9S", "chemical_formula_reduced": "Fe3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTIxNQ==", "lattice_vectors": [ [ 5.552222607086414, 0, 0 ], [ 2.7761108035432422, 4.8083656597268645, 0 ], [ 0, 0, 24.53336926384949 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "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": [ "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", "Fe", "Pt", "Pt", "Pt", "Fe", "Pt", "Pt", "Pt", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -36612.231944664534 ]
[]
[]
[]
[]
37,886
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.135982
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9265066636670942, 1.9265066636670942 ], [ 1.9265066636670942, 0, 1.9265066636670942 ], [ 1.9265066636670942, 1.9265066636670942, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Rh", "chemical_formula_reduced": "Os3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgxNw==", "lattice_vectors": [ [ 3.85301372733416, 0, 0 ], [ 0, 3.85301372733416, 0 ], [ 0, 0, 3.85301372733416 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Rh" ], "system_name": "bulk" } ]
[ -10499.651997021469 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3622459035980794, 2.359479133026974, 9.999999292331042 ], [ 1.3622459035980794, 2.359479133026974, 9.999999292331042 ], [ 2.724491807196159, 0, 9.999999292331042 ], [ 2.724491807196159, 1.5729860886846494, 12.224537534907364 ], [ 1.3622459035980794, 3.932465221711624, 12.224537534907364 ], [ -1.3622459035980794, 3.932465221711624, 12.224537534907364 ], [ 0, 1.5729860886846494, 12.224537534907364 ], [ -0.0000017999998726195875, 3.2124521726647157, 14.358230083912556 ], [ 1.4198181995238663, 0.7532548466944889, 14.358229383912606 ], [ 4.029164814868493, 0.7532557466944253, 14.35822918391262 ], [ 2.7244906071962434, 3.1459730773692356, 14.368493383186253 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os9Rh3", "chemical_formula_reduced": "Os3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc0Nw==", "lattice_vectors": [ [ 5.448983614392318, 0, 0 ], [ -2.724491807196159, 4.71895866605392, 0 ], [ 0, 0, 24.449075269814713 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh" ], "system_name": "star" } ]
[ -31490.793034824725 ]
[]
[]
[ { "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": [ [ 1.3622459063225711, 0.7864931125819729, 9.999999329615607 ], [ 4.08673771351873, 0.7864931125819729, 9.999999329615607 ], [ 2.7244918099206505, 3.145972445608933, 9.999999329615607 ], [ 5.448983617116809, 3.145972445608933, 9.999999329615607 ], [ 2.724491804471667, 1.5729862204449871, 12.224537634907357 ], [ 5.448983611667826, 1.5729862204449871, 12.224537634907357 ], [ 4.086737708069746, 3.9324655534719475, 12.224537634907357 ], [ 6.8112295152659055, 3.9324655534719475, 12.224537634907357 ], [ -0.025782056685923753, -0.014886162746248398, 14.36924882927645 ], [ 2.7502611132604247, -0.014884879189491232, 14.369241934637225 ], [ 1.362242462564927, 2.3892717848781677, 14.369278119268625 ], [ 4.0867371250285, 2.359475421010226, 14.373308573775928 ], [ 1.3622420811360738, 0.7864930653923863, 16.087469792310166 ], [ 1.362224982225492, 0.7864863833469151, 17.466729949358786 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs9Rh3S", "chemical_formula_reduced": "HOs9Rh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTE3OQ==", "lattice_vectors": [ [ 5.448983614392318, 0, 0 ], [ 2.724491807196159, 4.71895866605392, 0 ], [ 0, 0, 24.449075269814713 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -31840.866297349 ]
[]
[]
[]
[]
37,887
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.235194
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.963007161084067, 1.963007161084067 ], [ 1.963007161084067, 0, 1.963007161084067 ], [ 1.963007161084067, 1.963007161084067, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FePt3", "chemical_formula_reduced": "FePt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgxMw==", "lattice_vectors": [ [ 3.9260147221681057, 0, 0 ], [ 0, 3.9260147221681057, 0 ], [ 0, 0, 3.9260147221681057 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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", "Fe" ], "system_name": "bulk" } ]
[ -12089.425975571477 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.388055601771607, 2.404182929863425, 9.999999292331042 ], [ 1.388055601771607, 2.404182929863425, 9.999999292331042 ], [ 2.776111303543207, 0, 9.999999292331042 ], [ 2.776111303543207, 1.602788586575619, 12.266684631924745 ], [ 1.388055601771607, 4.006971516439044, 12.266684631924745 ], [ -1.388055601771607, 4.006971516439044, 12.266684631924745 ], [ 0, 1.602788586575619, 12.266684631924745 ], [ -1.9999998584662083e-7, 3.174211875370863, 14.521807272336705 ], [ 1.360892503693855, 0.8170769421779971, 14.521808272336633 ], [ 4.19132980339258, 0.8170771421779829, 14.521807672336676 ], [ 2.7761116035431854, 3.2055780731511745, 14.463606476455395 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Pt9", "chemical_formula_reduced": "FePt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc0Mw==", "lattice_vectors": [ [ 5.552222607086414, 0, 0 ], [ -2.7761108035432422, 4.8083656597268645, 0 ], [ 0, 0, 24.53336926384949 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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", "Fe", "Pt", "Pt", "Pt", "Fe", "Pt", "Pt", "Pt", "Fe" ], "system_name": "star" } ]
[ -36262.980075857806 ]
[]
[]
[ { "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": [ [ 5.552222276529215, 3.2055771080873647, 9.999999271701643 ], [ 4.164166874757594, 0.8013942782239326, 9.999999271701643 ], [ 2.7761109729860083, 3.2055771080873647, 9.999999271701643 ], [ 1.388055571214387, 0.8013942782239326, 9.999999271701643 ], [ 5.552222437643648, 1.6027885516394997, 12.266684631924745 ], [ 2.7761111341004407, 1.6027885516394997, 12.266684631924745 ], [ 4.164166535872062, 4.0069713815029315, 12.266684631924745 ], [ 6.940277839415269, 4.0069713815029315, 12.266684631924745 ], [ 0.010833757055097589, 0.006253875777816593, 14.553605335916995 ], [ 2.7652717458897644, 0.0062654879808848336, 14.553618682069873 ], [ 1.3880612412346938, 2.391671447991726, 14.553609653789986 ], [ 4.164164637112565, 2.4041764972458584, 14.390096931116293 ], [ 6.940275374228497, 4.006970756415396, 16.28367127983041 ], [ 6.940282128507631, 4.00696753961877, 17.663240704021714 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Pt9S", "chemical_formula_reduced": "Fe3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTIxNw==", "lattice_vectors": [ [ 5.552222607086414, 0, 0 ], [ 2.7761108035432422, 4.8083656597268645, 0 ], [ 0, 0, 24.53336926384949 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "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": [ "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", "Fe", "Pt", "Pt", "Pt", "Fe", "Pt", "Pt", "Pt", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -36612.152550554056 ]
[]
[]
[]
[]
37,903
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-2.320731
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9265066636670942, 1.9265066636670942 ], [ 1.9265066636670942, 0, 1.9265066636670942 ], [ 1.9265066636670942, 1.9265066636670942, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Rh", "chemical_formula_reduced": "Os3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgxNw==", "lattice_vectors": [ [ 3.85301372733416, 0, 0 ], [ 0, 3.85301372733416, 0 ], [ 0, 0, 3.85301372733416 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Rh" ], "system_name": "bulk" } ]
[ -10499.651997021469 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3622459035980794, 2.359479133026974, 9.999999292331042 ], [ 1.3622459035980794, 2.359479133026974, 9.999999292331042 ], [ 2.724491807196159, 0, 9.999999292331042 ], [ 2.724491807196159, 1.5729860886846494, 12.224537534907364 ], [ 1.3622459035980794, 3.932465221711624, 12.224537534907364 ], [ -1.3622459035980794, 3.932465221711624, 12.224537534907364 ], [ 0, 1.5729860886846494, 12.224537534907364 ], [ -0.0000017999998726195875, 3.2124521726647157, 14.358230083912556 ], [ 1.4198181995238663, 0.7532548466944889, 14.358229383912606 ], [ 4.029164814868493, 0.7532557466944253, 14.35822918391262 ], [ 2.7244906071962434, 3.1459730773692356, 14.368493383186253 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os9Rh3", "chemical_formula_reduced": "Os3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc0Nw==", "lattice_vectors": [ [ 5.448983614392318, 0, 0 ], [ -2.724491807196159, 4.71895866605392, 0 ], [ 0, 0, 24.449075269814713 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh" ], "system_name": "star" } ]
[ -31490.793034824725 ]
[]
[]
[ { "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": [ [ 1.3622459063225711, 0.7864931125819729, 9.999999329615607 ], [ 4.08673771351873, 0.7864931125819729, 9.999999329615607 ], [ 2.7244918099206505, 3.145972445608933, 9.999999329615607 ], [ 5.448983617116809, 3.145972445608933, 9.999999329615607 ], [ 2.724491804471667, 1.5729862204449871, 12.224537634907357 ], [ 5.448983611667826, 1.5729862204449871, 12.224537634907357 ], [ 4.086737708069746, 3.9324655534719475, 12.224537634907357 ], [ 6.8112295152659055, 3.9324655534719475, 12.224537634907357 ], [ 0.03314568236680678, 0.12415844512073164, 14.421288270353973 ], [ 2.691143090250896, 0.12418705144816526, 14.421262990010142 ], [ 1.3622023362495905, 2.3449719941255465, 14.310109841273006 ], [ 4.086659457940552, 2.436783199800773, 14.358548129155887 ], [ 1.3620387550369948, 0.9998580869526159, 16.211289493514016 ], [ 1.3624299648155902, 3.7723042992613003, 15.341398632340285 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs9Rh3S", "chemical_formula_reduced": "HOs9Rh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTE4Nw==", "lattice_vectors": [ [ 5.448983614392318, 0, 0 ], [ 2.724491807196159, 4.71895866605392, 0 ], [ 0, 0, 24.449075269814713 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -31842.051046307988 ]
[]
[]
[]
[]
37,904
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.973857
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9265066636670942, 1.9265066636670942 ], [ 1.9265066636670942, 0, 1.9265066636670942 ], [ 1.9265066636670942, 1.9265066636670942, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Rh", "chemical_formula_reduced": "Os3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgxNw==", "lattice_vectors": [ [ 3.85301372733416, 0, 0 ], [ 0, 3.85301372733416, 0 ], [ 0, 0, 3.85301372733416 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Rh" ], "system_name": "bulk" } ]
[ -10499.651997021469 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3622459035980794, 2.359479133026974, 9.999999292331042 ], [ 1.3622459035980794, 2.359479133026974, 9.999999292331042 ], [ 2.724491807196159, 0, 9.999999292331042 ], [ 2.724491807196159, 1.5729860886846494, 12.224537534907364 ], [ 1.3622459035980794, 3.932465221711624, 12.224537534907364 ], [ -1.3622459035980794, 3.932465221711624, 12.224537534907364 ], [ 0, 1.5729860886846494, 12.224537534907364 ], [ -0.0000017999998726195875, 3.2124521726647157, 14.358230083912556 ], [ 1.4198181995238663, 0.7532548466944889, 14.358229383912606 ], [ 4.029164814868493, 0.7532557466944253, 14.35822918391262 ], [ 2.7244906071962434, 3.1459730773692356, 14.368493383186253 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os9Rh3", "chemical_formula_reduced": "Os3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc0Nw==", "lattice_vectors": [ [ 5.448983614392318, 0, 0 ], [ -2.724491807196159, 4.71895866605392, 0 ], [ 0, 0, 24.449075269814713 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh" ], "system_name": "star" } ]
[ -31490.793034824725 ]
[]
[]
[ { "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": [ [ 1.3622459063225711, 0.7864931125819729, 9.999999329615607 ], [ 4.08673771351873, 0.7864931125819729, 9.999999329615607 ], [ 2.7244918099206505, 3.145972445608933, 9.999999329615607 ], [ 5.448983617116809, 3.145972445608933, 9.999999329615607 ], [ 2.724491804471667, 1.5729862204449871, 12.224537634907357 ], [ 5.448983611667826, 1.5729862204449871, 12.224537634907357 ], [ 4.086737708069746, 3.9324655534719475, 12.224537634907357 ], [ 6.8112295152659055, 3.9324655534719475, 12.224537634907357 ], [ 0.05023675458584058, 0.026562258578872282, 14.310773951504562 ], [ 2.740196638912249, 0.005638504389638519, 14.376108335181376 ], [ 1.3809155109518092, 2.374549412468259, 14.406814637835918 ], [ 4.090787654243177, 2.3498566543062003, 14.404140642473658 ], [ 2.556374490108788, 1.7417676530784192, 16.36240741852517 ], [ 2.267187565614647, 0.40634548658632624, 16.64220747682983 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs9Rh3S", "chemical_formula_reduced": "HOs9Rh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTE4NQ==", "lattice_vectors": [ [ 5.448983614392318, 0, 0 ], [ 2.724491807196159, 4.71895866605392, 0 ], [ 0, 0, 24.449075269814713 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -31840.70417260421 ]
[]
[]
[]
[]
37,919
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.99186
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8922659660902021, 1.8922659660902021, 0 ], [ 1.8922659660902021, 0, 1.7979101727674693 ], [ 0, 1.8922659660902021, 1.7979101727674693 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Ni2", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5MA==", "lattice_vectors": [ [ 3.7845317321804184, 0, 0 ], [ 0, 3.7845317321804184, 0 ], [ 0, 0, 3.59582074553491 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -14362.470009237306 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8486173276452793, 2.297720437397446, 9.999999292331042 ], [ 2.610206815283753, 0, 9.999999292331042 ], [ 1.238410512361526, 2.297720437397446, 9.999999292331042 ], [ 5.220413630567506, 3.1167169794395986, 12.146802440408436 ], [ 1.371796302922227, 0.8189965420421529, 12.146802440408436 ], [ 2.610206815283753, 3.1167169794395986, 12.146802440408436 ], [ 3.9820031182059803, 0.8189965420421529, 12.146802440408436 ], [ 2.6499035124745407, 1.5820594880425531, 14.253342691335112 ], [ 6.498669440109305, 3.8798669254338423, 14.253425991329218 ], [ 5.277534026525274, 1.592401487310682, 14.259514890898325 ], [ 3.905685723606726, 3.8902097247019145, 14.259514790898333 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Ni6", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2OA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir" ], "system_name": "star" } ]
[ -43080.51925945129 ]
[]
[]
[ { "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": [ [ 4.953641842984339, 2.957447554162735, 9.999999480557182 ], [ 3.715231430622806, 0.6597272167652816, 9.999999480557182 ], [ 1.1050246153390526, 0.6597272167652816, 9.999999480557182 ], [ 2.343435027700586, 2.957447554162735, 9.999999480557182 ], [ 6.325438149137456, 3.7764441144788203, 12.146802640408424 ], [ 5.087027736775923, 1.4787237770813675, 12.146802640408424 ], [ 2.4768209214921697, 1.4787237770813675, 12.146802640408424 ], [ 3.715231333853703, 3.7764441144788203, 12.146802640408424 ], [ 3.7479524972227156, 2.3091983328073633, 14.330896508659325 ], [ 2.6213531503107395, 0.006617388617297917, 14.195197822741054 ], [ -0.037649450318443085, -0.09446583616881155, 14.330994897760712 ], [ 1.2296984006248415, 2.292615795422942, 14.441673405251427 ], [ 4.799225884642747, 1.3066987447726366, 15.883515714136369 ], [ 6.305974292885644, 2.206309393944262, 16.079755303388303 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Ni6S", "chemical_formula_reduced": "HIr6Ni6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk5NA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "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": [ "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -43430.448400010224 ]
[]
[]
[]
[]
37,929
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.698035
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9265066636670942, 1.9265066636670942 ], [ 1.9265066636670942, 0, 1.9265066636670942 ], [ 1.9265066636670942, 1.9265066636670942, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Rh", "chemical_formula_reduced": "Os3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgxNw==", "lattice_vectors": [ [ 3.85301372733416, 0, 0 ], [ 0, 3.85301372733416, 0 ], [ 0, 0, 3.85301372733416 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Rh" ], "system_name": "bulk" } ]
[ -10499.651997021469 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3622459035980794, 2.359479133026974, 9.999999292331042 ], [ 1.3622459035980794, 2.359479133026974, 9.999999292331042 ], [ 2.724491807196159, 0, 9.999999292331042 ], [ 2.724491807196159, 1.5729860886846494, 12.224537534907364 ], [ 1.3622459035980794, 3.932465221711624, 12.224537534907364 ], [ -1.3622459035980794, 3.932465221711624, 12.224537534907364 ], [ 0, 1.5729860886846494, 12.224537534907364 ], [ -0.0000017999998726195875, 3.2124521726647157, 14.358230083912556 ], [ 1.4198181995238663, 0.7532548466944889, 14.358229383912606 ], [ 4.029164814868493, 0.7532557466944253, 14.35822918391262 ], [ 2.7244906071962434, 3.1459730773692356, 14.368493383186253 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os9Rh3", "chemical_formula_reduced": "Os3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc0Nw==", "lattice_vectors": [ [ 5.448983614392318, 0, 0 ], [ -2.724491807196159, 4.71895866605392, 0 ], [ 0, 0, 24.449075269814713 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh" ], "system_name": "star" } ]
[ -31490.793034824725 ]
[]
[]
[ { "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": [ [ 1.3622459063225711, 0.7864931125819729, 9.999999329615607 ], [ 4.08673771351873, 0.7864931125819729, 9.999999329615607 ], [ 2.7244918099206505, 3.145972445608933, 9.999999329615607 ], [ 5.448983617116809, 3.145972445608933, 9.999999329615607 ], [ 2.724491804471667, 1.5729862204449871, 12.224537634907357 ], [ 5.448983611667826, 1.5729862204449871, 12.224537634907357 ], [ 4.086737708069746, 3.9324655534719475, 12.224537634907357 ], [ 6.8112295152659055, 3.9324655534719475, 12.224537634907357 ], [ 0.01581946743336932, 0.009132572392662155, 14.416183132294108 ], [ 2.649422219767989, 0.026331558127606236, 14.339321400812779 ], [ 1.3475148379477833, 2.2812969188424534, 14.339320520646071 ], [ 4.085745924939632, 2.358905743601101, 14.360740893369611 ], [ -0.7464320173585195, -0.4309672904858825, 16.611969031679653 ], [ 5.667090272240026, 0.1259251288661289, 17.403048665457263 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs9Rh3S", "chemical_formula_reduced": "HOs9Rh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTE5MQ==", "lattice_vectors": [ [ 5.448983614392318, 0, 0 ], [ 2.724491807196159, 4.71895866605392, 0 ], [ 0, 0, 24.449075269814713 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Os", "Os", "Os", "Rh", "Os", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -31840.428351078448 ]
[]
[]
[]
[]
37,940
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.801329
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8922659660902021, 1.8922659660902021, 0 ], [ 1.8922659660902021, 0, 1.7979101727674693 ], [ 0, 1.8922659660902021, 1.7979101727674693 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Ni2", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5MA==", "lattice_vectors": [ [ 3.7845317321804184, 0, 0 ], [ 0, 3.7845317321804184, 0 ], [ 0, 0, 3.59582074553491 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -14362.470009237306 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8486173276452793, 2.297720437397446, 9.999999292331042 ], [ 2.610206815283753, 0, 9.999999292331042 ], [ 1.238410512361526, 2.297720437397446, 9.999999292331042 ], [ 5.220413630567506, 3.1167169794395986, 12.146802440408436 ], [ 1.371796302922227, 0.8189965420421529, 12.146802440408436 ], [ 2.610206815283753, 3.1167169794395986, 12.146802440408436 ], [ 3.9820031182059803, 0.8189965420421529, 12.146802440408436 ], [ 2.6499035124745407, 1.5820594880425531, 14.253342691335112 ], [ 6.498669440109305, 3.8798669254338423, 14.253425991329218 ], [ 5.277534026525274, 1.592401487310682, 14.259514890898325 ], [ 3.905685723606726, 3.8902097247019145, 14.259514790898333 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Ni6", "chemical_formula_reduced": "IrNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk2OA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir", "Ni", "Ni", "Ir", "Ir" ], "system_name": "star" } ]
[ -43080.51925945129 ]
[]
[]
[ { "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": [ [ 4.953641842984339, 2.957447554162735, 9.999999480557182 ], [ 3.715231430622806, 0.6597272167652816, 9.999999480557182 ], [ 1.1050246153390526, 0.6597272167652816, 9.999999480557182 ], [ 2.343435027700586, 2.957447554162735, 9.999999480557182 ], [ 6.325438149137456, 3.7764441144788203, 12.146802640408424 ], [ 5.087027736775923, 1.4787237770813675, 12.146802640408424 ], [ 2.4768209214921697, 1.4787237770813675, 12.146802640408424 ], [ 3.715231333853703, 3.7764441144788203, 12.146802640408424 ], [ 3.795672183938665, 2.2748755562419634, 14.23067656829724 ], [ 2.6059620660041247, -0.002293520104620691, 14.40088653123499 ], [ -0.04546944474842632, -0.0357273454350065, 14.230693889637804 ], [ 1.1917666408713126, 2.2698101949946454, 14.222730543001173 ], [ 2.5699415853663536, -0.027856637687031085, 16.686501894044504 ], [ 3.6952838617038934, 0.6481209350334941, 17.036993972963035 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Ni6S", "chemical_formula_reduced": "HIr6Ni6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzAwOA==", "lattice_vectors": [ [ 5.220413630567506, 0, 0 ], [ 2.4768208247230667, 4.595440674794906, 0 ], [ 0, 0, 24.29360528081685 ] ], "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": [ "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": [ "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -43430.25786916577 ]
[]
[]
[]
[]
38,039
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.272597
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.78438957372428, 1.78438957372428 ], [ 1.78438957372428, 0, 1.78438957372428 ], [ 1.78438957372428, 1.78438957372428, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Ru", "chemical_formula_reduced": "Co3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQwMw==", "lattice_vectors": [ [ 3.5687787474485884, 0, 0 ], [ 0, 3.5687787474485884, 0 ], [ 0, 0, 3.5687787474485884 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ru" ], "system_name": "bulk" } ]
[ -14881.376872625799 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2617540107095793, 2.1854219453444617, 9.999999292331042 ], [ 1.2617540107095793, 2.1854219453444617, 9.999999292331042 ], [ 2.5235079214191654, 0, 9.999999292331042 ], [ 2.5235079214191654, 1.4569479968963055, 12.060434846520403 ], [ 1.2617540107095793, 3.6423699422407676, 12.060434846520403 ], [ -1.2617540107095793, 3.6423699422407676, 12.060434846520403 ], [ 0, 1.4569479968963055, 12.060434846520403 ], [ -0.00006329999552045549, 2.933718892389806, 14.137692899519289 ], [ 1.2789486094927707, 0.7185537491501781, 14.137654599522 ], [ 3.7680482333469043, 0.7186174491456703, 14.137670399520882 ], [ 2.523517821418465, 2.91389149379293, 14.162705597749218 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Ru3", "chemical_formula_reduced": "Co3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTY3MA==", "lattice_vectors": [ [ 5.047015642838345, 0, 0 ], [ -2.5235078214191726, 4.370843690688938, 0 ], [ 0, 0, 24.120869293040837 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ru", "Co", "Co", "Co", "Ru", "Co", "Co", "Co", "Ru" ], "system_name": "star" } ]
[ -44639.358944978994 ]
[]
[]
[ { "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": [ [ 3.785261734652267, 0.7284739499051042, 9.999999092675305 ], [ 2.5235078239426803, 2.913895795249573, 9.999999092675305 ], [ 1.261753913233094, 0.7284739499051042, 9.999999092675305 ], [ 5.047015645361853, 2.913895795249573, 9.999999092675305 ], [ 2.5235078188956646, 1.4569478954393649, 12.060434646520418 ], [ 5.047015640314838, 1.4569478954393649, 12.060434646520418 ], [ 3.785261729605251, 3.642369740783834, 12.060434646520418 ], [ 6.308769551024424, 3.642369740783834, 12.060434646520418 ], [ 0.029654429327131943, -0.018254422185699115, 14.085096418512675 ], [ 2.496371191738768, -0.05546499676995007, 14.19802022189846 ], [ 1.2595862099204638, 2.1291962868055894, 14.122015724569128 ], [ 3.7937869642130626, 2.184777530534337, 14.199171028572431 ], [ 3.0624808754103636, 0.9214034100131082, 16.121438239042703 ], [ 4.121051134525288, 0.12780406395048646, 16.51999228302895 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Ru3S", "chemical_formula_reduced": "Co9HRu3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ru", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDc1MQ==", "lattice_vectors": [ [ 5.047015642838345, 0, 0 ], [ 2.5235078214191726, 4.370843690688938, 0 ], [ 0, 0, 24.120869293040837 ] ], "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": [ "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": [ "Co", "Co", "Ru", "Co", "Co", "Co", "Co", "Ru", "Co", "Co", "Co", "Ru", "S", "H" ], "system_name": "SHstar" } ]
[ -44989.56882293625 ]
[]
[]
[]
[]
38,073
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.205455
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.78438957372428, 1.78438957372428 ], [ 1.78438957372428, 0, 1.78438957372428 ], [ 1.78438957372428, 1.78438957372428, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Ru", "chemical_formula_reduced": "Co3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQwMw==", "lattice_vectors": [ [ 3.5687787474485884, 0, 0 ], [ 0, 3.5687787474485884, 0 ], [ 0, 0, 3.5687787474485884 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ru" ], "system_name": "bulk" } ]
[ -14881.376872625799 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2617540107095793, 2.1854219453444617, 9.999999292331042 ], [ 1.2617540107095793, 2.1854219453444617, 9.999999292331042 ], [ 2.5235079214191654, 0, 9.999999292331042 ], [ 2.5235079214191654, 1.4569479968963055, 12.060434846520403 ], [ 1.2617540107095793, 3.6423699422407676, 12.060434846520403 ], [ -1.2617540107095793, 3.6423699422407676, 12.060434846520403 ], [ 0, 1.4569479968963055, 12.060434846520403 ], [ -0.00006329999552045549, 2.933718892389806, 14.137692899519289 ], [ 1.2789486094927707, 0.7185537491501781, 14.137654599522 ], [ 3.7680482333469043, 0.7186174491456703, 14.137670399520882 ], [ 2.523517821418465, 2.91389149379293, 14.162705597749218 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Ru3", "chemical_formula_reduced": "Co3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTY3MA==", "lattice_vectors": [ [ 5.047015642838345, 0, 0 ], [ -2.5235078214191726, 4.370843690688938, 0 ], [ 0, 0, 24.120869293040837 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Ru", "Co", "Co", "Co", "Ru", "Co", "Co", "Co", "Ru" ], "system_name": "star" } ]
[ -44639.358944978994 ]
[]
[]
[ { "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": [ [ 3.785261734652267, 0.7284739499051042, 9.999999092675305 ], [ 2.5235078239426803, 2.913895795249573, 9.999999092675305 ], [ 1.261753913233094, 0.7284739499051042, 9.999999092675305 ], [ 5.047015645361853, 2.913895795249573, 9.999999092675305 ], [ 2.5235078188956646, 1.4569478954393649, 12.060434646520418 ], [ 5.047015640314838, 1.4569478954393649, 12.060434646520418 ], [ 3.785261729605251, 3.642369740783834, 12.060434646520418 ], [ 6.308769551024424, 3.642369740783834, 12.060434646520418 ], [ 0.019931214898273694, 0.011800779688679394, 14.091967392856015 ], [ 2.5033785111569173, 0.011751144387727931, 14.091939846823282 ], [ 1.2616141664169596, 2.162372170545715, 14.091941511163261 ], [ 3.785147808368161, 2.185627078309965, 14.26483440269758 ], [ 3.7857828440644057, 2.184523134319008, 16.532610030360487 ], [ 3.784912130402195, 2.1859446419583124, 17.88345871969422 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Ru3S", "chemical_formula_reduced": "Co9HRu3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ru", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDc1Nw==", "lattice_vectors": [ [ 5.047015642838345, 0, 0 ], [ 2.5235078214191726, 4.370843690688938, 0 ], [ 0, 0, 24.120869293040837 ] ], "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": [ "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": [ "Co", "Co", "Ru", "Co", "Co", "Co", "Co", "Ru", "Co", "Co", "Co", "Ru", "S", "H" ], "system_name": "SHstar" } ]
[ -44988.0907709061 ]
[]
[]
[]
[]
38,095
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.946846
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9719503604511843, 1.9719503604511843 ], [ 1.9719503604511843, 0, 1.9719503604511843 ], [ 1.9719503604511843, 1.9719503604511843, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Rh", "chemical_formula_reduced": "Pd3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg0MA==", "lattice_vectors": [ [ 3.9439007209023687, 0, 0 ], [ 0, 3.9439007209023687, 0 ], [ 0, 0, 3.9439007209023687 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Rh" ], "system_name": "bulk" } ]
[ -10498.695785863123 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.394379501324084, 2.415136129088301, 9.999999292331042 ], [ 1.394379501324084, 2.415136129088301, 9.999999292331042 ], [ 2.7887589026481754, 0, 9.999999292331042 ], [ 2.7887589026481754, 1.6100906860588722, 12.277011431193952 ], [ 1.394379501324084, 4.025226815147174, 12.277011431193952 ], [ -1.394379501324084, 4.025226815147174, 12.277011431193952 ], [ 0, 1.6100906860588722, 12.277011431193952 ], [ -3.9999997169324166e-7, 3.2102999728170203, 14.582597868034744 ], [ 1.3858194019298558, 0.8099863426797769, 14.582599268034643 ], [ 4.191697703366544, 0.8099860426797981, 14.582597568034766 ], [ 2.788758302648218, 3.220182872117638, 14.467011476214433 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Rh3", "chemical_formula_reduced": "Pd3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc3MQ==", "lattice_vectors": [ [ 5.577517605296365, 0, 0 ], [ -2.7887588026481827, 4.830272658176574, 0 ], [ 0, 0, 24.554023262387872 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh" ], "system_name": "star" } ]
[ -31491.273385683206 ]
[]
[]
[ { "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": [ [ 5.577517608085124, 3.2201817737278065, 9.999999440301282 ], [ 4.183138206761033, 0.8050454446395198, 9.999999440301282 ], [ 2.788758805436941, 3.2201817737278065, 9.999999440301282 ], [ 1.39437940411285, 0.8050454446395198, 9.999999440301282 ], [ 2.788758799859424, 1.610090884448767, 12.277011631193936 ], [ 5.577517602507607, 1.610090884448767, 12.277011631193936 ], [ 4.183138201183516, 4.025227213537054, 12.277011631193936 ], [ 6.971897003831698, 4.025227213537054, 12.277011631193936 ], [ 5.517688379895645, 4.758958082756988, 14.620188075330352 ], [ -0.06138821407912935, -0.035442565184182505, 14.537400453689676 ], [ 1.3027051355765389, 2.3989792602575926, 14.620188345424605 ], [ 4.132762611557962, 2.3860514508914314, 14.499271345802303 ], [ 2.9467984388738855, 1.7013348460579936, 16.325317691317636 ], [ 3.79815641521428, 2.1928692557050486, 17.28642946438526 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Rh3S", "chemical_formula_reduced": "HPd9Rh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTAzNw==", "lattice_vectors": [ [ 5.577517605296365, 0, 0 ], [ 2.7887588026481827, 4.830272658176574, 0 ], [ 0, 0, 24.554023262387872 ] ], "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": [ "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": [ "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -31841.157512082504 ]
[]
[]
[]
[]
38,144
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.376938
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.961276761206522, 1.961276761206522 ], [ 1.961276761206522, 0, 1.961276761206522 ], [ 1.961276761206522, 1.961276761206522, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgOs3", "chemical_formula_reduced": "AgOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg3OA==", "lattice_vectors": [ [ 3.9225537224130296, 0, 0 ], [ 0, 3.9225537224130296, 0 ], [ 0, 0, 3.9225537224130296 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ag" ], "system_name": "bulk" } ]
[ -12189.683533386613 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3868321018581902, 2.4020636300134015, 9.999999292331042 ], [ 1.3868321018581902, 2.4020636300134015, 9.999999292331042 ], [ 2.7736641037163876, 0, 9.999999292331042 ], [ 2.7736641037163876, 1.6013756866756057, 12.264686532066145 ], [ 1.3868321018581902, 4.003439316689007, 12.264686532066145 ], [ -1.3868321018581902, 4.003439316689007, 12.264686532066145 ], [ 0, 1.6013756866756057, 12.264686532066145 ], [ -0.00003279999767884582, 3.3089990658323916, 14.420292279520607 ], [ 1.478805595349511, 0.747583947095801, 14.420321579518534 ], [ 4.068467412087171, 0.7475942470950722, 14.420318479518752 ], [ 2.7736755037155807, 3.202810373347036, 14.780068754060341 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Os9", "chemical_formula_reduced": "AgOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgxOQ==", "lattice_vectors": [ [ 5.547328607432747, 0, 0 ], [ -2.773663803716409, 4.804127660026775, 0 ], [ 0, 0, 24.52937326413228 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ag", "Os", "Os", "Os", "Ag", "Os", "Os", "Os", "Ag" ], "system_name": "star" } ]
[ -36563.43759725956 ]
[]
[]
[ { "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": [ [ 5.547328276873102, 3.202751774952559, 9.99999934300479 ], [ 4.160496375014897, 0.8006879449391716, 9.99999934300479 ], [ 2.7736639731567276, 3.202751774952559, 9.99999934300479 ], [ 1.3868320712985234, 0.8006879449391716, 9.99999934300479 ], [ 2.7736641342760544, 1.6013758850742157, 12.26468663206614 ], [ 5.547328437992428, 1.6013758850742157, 12.26468663206614 ], [ 4.160496036134259, 4.0034397150876035, 12.26468663206614 ], [ 6.934160339850633, 4.0034397150876035, 12.26468663206614 ], [ 2.832022800525239, -0.03382920172297224, 14.486407485978091 ], [ 1.3868652120807203, 2.469639660113111, 14.486537270892029 ], [ 4.160539990654476, 2.401917794140778, 14.76774055875902 ], [ -0.05831168140723603, -0.0338402031753137, 14.486413716438898 ], [ 1.3868610144812874, 0.800728736787133, 16.02185831450962 ], [ 1.3868127249898947, 0.8006890066513846, 17.40304195223316 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Os9S", "chemical_formula_reduced": "Ag3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDgyNQ==", "lattice_vectors": [ [ 5.547328607432747, 0, 0 ], [ 2.773663803716409, 4.804127660026775, 0 ], [ 0, 0, 24.52937326413228 ] ], "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": [ "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", "Ag", "Os", "Os", "Os", "Ag", "Os", "Os", "Ag", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -36913.75181590768 ]
[]
[]
[]
[]
38,204
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.312359
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.961276761206522, 1.961276761206522 ], [ 1.961276761206522, 0, 1.961276761206522 ], [ 1.961276761206522, 1.961276761206522, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgOs3", "chemical_formula_reduced": "AgOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg3OA==", "lattice_vectors": [ [ 3.9225537224130296, 0, 0 ], [ 0, 3.9225537224130296, 0 ], [ 0, 0, 3.9225537224130296 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ag" ], "system_name": "bulk" } ]
[ -12189.683533386613 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3868321018581902, 2.4020636300134015, 9.999999292331042 ], [ 1.3868321018581902, 2.4020636300134015, 9.999999292331042 ], [ 2.7736641037163876, 0, 9.999999292331042 ], [ 2.7736641037163876, 1.6013756866756057, 12.264686532066145 ], [ 1.3868321018581902, 4.003439316689007, 12.264686532066145 ], [ -1.3868321018581902, 4.003439316689007, 12.264686532066145 ], [ 0, 1.6013756866756057, 12.264686532066145 ], [ -0.00003279999767884582, 3.3089990658323916, 14.420292279520607 ], [ 1.478805595349511, 0.747583947095801, 14.420321579518534 ], [ 4.068467412087171, 0.7475942470950722, 14.420318479518752 ], [ 2.7736755037155807, 3.202810373347036, 14.780068754060341 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Os9", "chemical_formula_reduced": "AgOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgxOQ==", "lattice_vectors": [ [ 5.547328607432747, 0, 0 ], [ -2.773663803716409, 4.804127660026775, 0 ], [ 0, 0, 24.52937326413228 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ag", "Os", "Os", "Os", "Ag", "Os", "Os", "Os", "Ag" ], "system_name": "star" } ]
[ -36563.43759725956 ]
[]
[]
[ { "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": [ [ 5.547328276873102, 3.202751774952559, 9.99999934300479 ], [ 4.160496375014897, 0.8006879449391716, 9.99999934300479 ], [ 2.7736639731567276, 3.202751774952559, 9.99999934300479 ], [ 1.3868320712985234, 0.8006879449391716, 9.99999934300479 ], [ 2.7736641342760544, 1.6013758850742157, 12.26468663206614 ], [ 5.547328437992428, 1.6013758850742157, 12.26468663206614 ], [ 4.160496036134259, 4.0034397150876035, 12.26468663206614 ], [ 6.934160339850633, 4.0034397150876035, 12.26468663206614 ], [ 2.644903477819751, 0.06191893134702113, 14.522771251608487 ], [ 1.3864538130408957, 2.29105729267, 14.369280562640549 ], [ 4.160170754912349, 2.4019436211310783, 14.703657178636503 ], [ 0.12826166160387673, 0.06194094866408704, 14.523281266337397 ], [ 4.15986215646341, -0.44424830664893217, 16.301284964400462 ], [ 4.16052468310559, 0.6400879077403067, 17.15691630589758 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Os9S", "chemical_formula_reduced": "Ag3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDgyMQ==", "lattice_vectors": [ [ 5.547328607432747, 0, 0 ], [ 2.773663803716409, 4.804127660026775, 0 ], [ 0, 0, 24.52937326413228 ] ], "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": [ "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", "Ag", "Os", "Os", "Os", "Ag", "Os", "Os", "Ag", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -36913.6872371712 ]
[]
[]
[]
[]
38,227
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.491972
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9719503604511843, 1.9719503604511843 ], [ 1.9719503604511843, 0, 1.9719503604511843 ], [ 1.9719503604511843, 1.9719503604511843, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Rh", "chemical_formula_reduced": "Pd3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg0MA==", "lattice_vectors": [ [ 3.9439007209023687, 0, 0 ], [ 0, 3.9439007209023687, 0 ], [ 0, 0, 3.9439007209023687 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Rh" ], "system_name": "bulk" } ]
[ -10498.695785863123 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.394379501324084, 2.415136129088301, 9.999999292331042 ], [ 1.394379501324084, 2.415136129088301, 9.999999292331042 ], [ 2.7887589026481754, 0, 9.999999292331042 ], [ 2.7887589026481754, 1.6100906860588722, 12.277011431193952 ], [ 1.394379501324084, 4.025226815147174, 12.277011431193952 ], [ -1.394379501324084, 4.025226815147174, 12.277011431193952 ], [ 0, 1.6100906860588722, 12.277011431193952 ], [ -3.9999997169324166e-7, 3.2102999728170203, 14.582597868034744 ], [ 1.3858194019298558, 0.8099863426797769, 14.582599268034643 ], [ 4.191697703366544, 0.8099860426797981, 14.582597568034766 ], [ 2.788758302648218, 3.220182872117638, 14.467011476214433 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Rh3", "chemical_formula_reduced": "Pd3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc3MQ==", "lattice_vectors": [ [ 5.577517605296365, 0, 0 ], [ -2.7887588026481827, 4.830272658176574, 0 ], [ 0, 0, 24.554023262387872 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh" ], "system_name": "star" } ]
[ -31491.273385683206 ]
[]
[]
[ { "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": [ [ 5.577517608085124, 3.2201817737278065, 9.999999440301282 ], [ 4.183138206761033, 0.8050454446395198, 9.999999440301282 ], [ 2.788758805436941, 3.2201817737278065, 9.999999440301282 ], [ 1.39437940411285, 0.8050454446395198, 9.999999440301282 ], [ 2.788758799859424, 1.610090884448767, 12.277011631193936 ], [ 5.577517602507607, 1.610090884448767, 12.277011631193936 ], [ 4.183138201183516, 4.025227213537054, 12.277011631193936 ], [ 6.971897003831698, 4.025227213537054, 12.277011631193936 ], [ 5.619094200754361, 4.806282481084295, 14.584279952509132 ], [ -0.04156626310663138, -0.023991109334902547, 14.584284691435622 ], [ 1.3943858322018903, 2.4631386610134407, 14.584263034787107 ], [ 4.183144579074897, 2.4151344549424953, 14.4412569657437 ], [ 1.3943896249138619, 0.805053100621683, 16.278774729941013 ], [ 1.394383207979857, 0.8050558780284615, 17.64478986013653 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Rh3S", "chemical_formula_reduced": "HPd9Rh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTAzOQ==", "lattice_vectors": [ [ 5.577517605296365, 0, 0 ], [ 2.7887588026481827, 4.830272658176574, 0 ], [ 0, 0, 24.554023262387872 ] ], "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": [ "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": [ "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -31840.702638290335 ]
[]
[]
[]
[]
38,233
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-2.798022
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.961276761206522, 1.961276761206522 ], [ 1.961276761206522, 0, 1.961276761206522 ], [ 1.961276761206522, 1.961276761206522, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgOs3", "chemical_formula_reduced": "AgOs3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg3OA==", "lattice_vectors": [ [ 3.9225537224130296, 0, 0 ], [ 0, 3.9225537224130296, 0 ], [ 0, 0, 3.9225537224130296 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ag" ], "system_name": "bulk" } ]
[ -12189.683533386613 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3868321018581902, 2.4020636300134015, 9.999999292331042 ], [ 1.3868321018581902, 2.4020636300134015, 9.999999292331042 ], [ 2.7736641037163876, 0, 9.999999292331042 ], [ 2.7736641037163876, 1.6013756866756057, 12.264686532066145 ], [ 1.3868321018581902, 4.003439316689007, 12.264686532066145 ], [ -1.3868321018581902, 4.003439316689007, 12.264686532066145 ], [ 0, 1.6013756866756057, 12.264686532066145 ], [ -0.00003279999767884582, 3.3089990658323916, 14.420292279520607 ], [ 1.478805595349511, 0.747583947095801, 14.420321579518534 ], [ 4.068467412087171, 0.7475942470950722, 14.420318479518752 ], [ 2.7736755037155807, 3.202810373347036, 14.780068754060341 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Os9", "chemical_formula_reduced": "AgOs3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Os" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgxOQ==", "lattice_vectors": [ [ 5.547328607432747, 0, 0 ], [ -2.773663803716409, 4.804127660026775, 0 ], [ 0, 0, 24.52937326413228 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Ag", "Os", "Os", "Os", "Ag", "Os", "Os", "Os", "Ag" ], "system_name": "star" } ]
[ -36563.43759725956 ]
[]
[]
[ { "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": [ [ 5.547328276873102, 3.202751774952559, 9.99999934300479 ], [ 4.160496375014897, 0.8006879449391716, 9.99999934300479 ], [ 2.7736639731567276, 3.202751774952559, 9.99999934300479 ], [ 1.3868320712985234, 0.8006879449391716, 9.99999934300479 ], [ 2.7736641342760544, 1.6013758850742157, 12.26468663206614 ], [ 5.547328437992428, 1.6013758850742157, 12.26468663206614 ], [ 4.160496036134259, 4.0034397150876035, 12.26468663206614 ], [ 6.934160339850633, 4.0034397150876035, 12.26468663206614 ], [ 2.6795800220111206, 0.019093640271074255, 14.429536551064546 ], [ 1.3562830972113928, 2.311019869923326, 14.429383095305404 ], [ 4.14127458272806, 2.391106013563462, 14.775967980374917 ], [ -0.1936277987018788, -0.11176007917924557, 14.623626713308761 ], [ 1.3062881681876228, 0.7542335918082023, 16.15638843570809 ], [ -1.0473255403055324, -0.6042310807012711, 15.956469432083239 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Os9S", "chemical_formula_reduced": "Ag3HOs9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Os", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDgyMw==", "lattice_vectors": [ [ 5.547328607432747, 0, 0 ], [ 2.773663803716409, 4.804127660026775, 0 ], [ 0, 0, 24.52937326413228 ] ], "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": [ "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", "Ag", "Os", "Os", "Os", "Ag", "Os", "Os", "Ag", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -36915.17290022542 ]
[]
[]
[]
[]
38,250
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.506959
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9719503604511843, 1.9719503604511843 ], [ 1.9719503604511843, 0, 1.9719503604511843 ], [ 1.9719503604511843, 1.9719503604511843, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Rh", "chemical_formula_reduced": "Pd3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg0MA==", "lattice_vectors": [ [ 3.9439007209023687, 0, 0 ], [ 0, 3.9439007209023687, 0 ], [ 0, 0, 3.9439007209023687 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Rh" ], "system_name": "bulk" } ]
[ -10498.695785863123 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.394379501324084, 2.415136129088301, 9.999999292331042 ], [ 1.394379501324084, 2.415136129088301, 9.999999292331042 ], [ 2.7887589026481754, 0, 9.999999292331042 ], [ 2.7887589026481754, 1.6100906860588722, 12.277011431193952 ], [ 1.394379501324084, 4.025226815147174, 12.277011431193952 ], [ -1.394379501324084, 4.025226815147174, 12.277011431193952 ], [ 0, 1.6100906860588722, 12.277011431193952 ], [ -3.9999997169324166e-7, 3.2102999728170203, 14.582597868034744 ], [ 1.3858194019298558, 0.8099863426797769, 14.582599268034643 ], [ 4.191697703366544, 0.8099860426797981, 14.582597568034766 ], [ 2.788758302648218, 3.220182872117638, 14.467011476214433 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Rh3", "chemical_formula_reduced": "Pd3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc3MQ==", "lattice_vectors": [ [ 5.577517605296365, 0, 0 ], [ -2.7887588026481827, 4.830272658176574, 0 ], [ 0, 0, 24.554023262387872 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh" ], "system_name": "star" } ]
[ -31491.273385683206 ]
[]
[]
[ { "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": [ [ 5.577517608085124, 3.2201817737278065, 9.999999440301282 ], [ 4.183138206761033, 0.8050454446395198, 9.999999440301282 ], [ 2.788758805436941, 3.2201817737278065, 9.999999440301282 ], [ 1.39437940411285, 0.8050454446395198, 9.999999440301282 ], [ 2.788758799859424, 1.610090884448767, 12.277011631193936 ], [ 5.577517602507607, 1.610090884448767, 12.277011631193936 ], [ 4.183138201183516, 4.025227213537054, 12.277011631193936 ], [ 6.971897003831698, 4.025227213537054, 12.277011631193936 ], [ 5.482029823436544, 4.885402395527953, 14.571672370062757 ], [ -0.03133331705034026, 0.023581052998131957, 14.560780254451608 ], [ 1.358294722519945, 2.430460509174259, 14.560810480454245 ], [ 4.129083580550192, 2.446345561200208, 14.418310371614185 ], [ 6.613444864410136, 4.232210227079018, 16.580674278685493 ], [ 5.548145259773283, 4.847248419580647, 17.148299799807745 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Rh3S", "chemical_formula_reduced": "HPd9Rh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTA0OQ==", "lattice_vectors": [ [ 5.577517605296365, 0, 0 ], [ 2.7887588026481827, 4.830272658176574, 0 ], [ 0, 0, 24.554023262387872 ] ], "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": [ "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": [ "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -31840.71762577634 ]
[]
[]
[]
[]
38,255
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.375131
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.069722853532128, 2.069722853532128 ], [ 2.069722853532128, 0, 2.069722853532128 ], [ 2.069722853532128, 2.069722853532128, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pt", "chemical_formula_reduced": "Au3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg3OQ==", "lattice_vectors": [ [ 4.139445707064256, 0, 0 ], [ 0, 4.139445707064256, 0 ], [ 0, 0, 4.139445707064256 ] ], "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": [ "Au", "Au", "Au", "Pt" ], "system_name": "bulk" } ]
[ -7653.5733195557805 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4635150964315724, 2.534882420614227, 9.999999292331042 ], [ 1.4635150964315724, 2.534882420614227, 9.999999292331042 ], [ 2.927030092863152, 0, 9.999999292331042 ], [ 2.927030092863152, 1.6899215804094871, 12.389909323204515 ], [ 1.4635150964315724, 4.224804101023707, 12.389909323204515 ], [ -1.4635150964315724, 4.224804101023707, 12.389909323204515 ], [ 0, 1.6899215804094871, 12.389909323204515 ], [ 0.000007299999483401661, 3.3725211613371298, 14.839191349876417 ], [ 1.4571752968802203, 0.8486220399456483, 14.839177349877408 ], [ 4.396878088846565, 0.8486226399456058, 14.839160149878625 ], [ 2.927029792863173, 3.379843560818946, 14.68446406082599 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au9Pt3", "chemical_formula_reduced": "Au3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgyMQ==", "lattice_vectors": [ [ 5.854060585726275, 0, 0 ], [ -2.927029792863173, 5.069764641228469, 0 ], [ 0, 0, 24.77981824640906 ] ], "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": [ "Au", "Au", "Au", "Pt", "Au", "Au", "Au", "Pt", "Au", "Au", "Au", "Pt" ], "system_name": "star" } ]
[ -22957.611913586607 ]
[]
[]
[ { "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": [ [ 5.854060255319995, 3.379843095842234, 9.999999084299736 ], [ 4.390545358888409, 0.8449607752279996, 9.999999084299736 ], [ 2.927029962456858, 3.379843095842234, 9.999999084299736 ], [ 1.4635150660252714, 0.8449607752279996, 9.999999084299736 ], [ 2.9270301232694527, 1.6899215453862346, 12.38990912320453 ], [ 5.85406041613259, 1.6899215453862346, 12.38990912320453 ], [ 4.390545019701039, 4.224803866000469, 12.38990912320453 ], [ 7.317575312564177, 4.224803866000469, 12.38990912320453 ], [ -0.06615627536868843, -0.03819407066832899, 14.81474683630382 ], [ 5.920208295878896, 5.031573115581989, 14.814750949753648 ], [ 7.3175744677258905, 2.6112689815796175, 14.814750701955468 ], [ 4.390543954088056, 2.534881154568367, 14.639233935985784 ], [ 1.4635107281662734, 0.844961829739045, 16.63735287047752 ], [ 1.463521558178438, 0.8449610084371731, 18.00239921381382 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu9Pt3S", "chemical_formula_reduced": "Au9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDc4OQ==", "lattice_vectors": [ [ 5.854060585726275, 0, 0 ], [ 2.927029792863173, 5.069764641228469, 0 ], [ 0, 0, 24.77981824640906 ] ], "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": [ "Au", "Au", "Au", "Pt", "Au", "Au", "Au", "Pt", "Au", "Au", "Au", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -23306.174063337792 ]
[]
[]
[]
[]
38,263
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.949636
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9719503604511843, 1.9719503604511843 ], [ 1.9719503604511843, 0, 1.9719503604511843 ], [ 1.9719503604511843, 1.9719503604511843, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Rh", "chemical_formula_reduced": "Pd3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg0MA==", "lattice_vectors": [ [ 3.9439007209023687, 0, 0 ], [ 0, 3.9439007209023687, 0 ], [ 0, 0, 3.9439007209023687 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Rh" ], "system_name": "bulk" } ]
[ -10498.695785863123 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.394379501324084, 2.415136129088301, 9.999999292331042 ], [ 1.394379501324084, 2.415136129088301, 9.999999292331042 ], [ 2.7887589026481754, 0, 9.999999292331042 ], [ 2.7887589026481754, 1.6100906860588722, 12.277011431193952 ], [ 1.394379501324084, 4.025226815147174, 12.277011431193952 ], [ -1.394379501324084, 4.025226815147174, 12.277011431193952 ], [ 0, 1.6100906860588722, 12.277011431193952 ], [ -3.9999997169324166e-7, 3.2102999728170203, 14.582597868034744 ], [ 1.3858194019298558, 0.8099863426797769, 14.582599268034643 ], [ 4.191697703366544, 0.8099860426797981, 14.582597568034766 ], [ 2.788758302648218, 3.220182872117638, 14.467011476214433 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Rh3", "chemical_formula_reduced": "Pd3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc3MQ==", "lattice_vectors": [ [ 5.577517605296365, 0, 0 ], [ -2.7887588026481827, 4.830272658176574, 0 ], [ 0, 0, 24.554023262387872 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh" ], "system_name": "star" } ]
[ -31491.273385683206 ]
[]
[]
[ { "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": [ [ 5.577517608085124, 3.2201817737278065, 9.999999440301282 ], [ 4.183138206761033, 0.8050454446395198, 9.999999440301282 ], [ 2.788758805436941, 3.2201817737278065, 9.999999440301282 ], [ 1.39437940411285, 0.8050454446395198, 9.999999440301282 ], [ 2.788758799859424, 1.610090884448767, 12.277011631193936 ], [ 5.577517602507607, 1.610090884448767, 12.277011631193936 ], [ 4.183138201183516, 4.025227213537054, 12.277011631193936 ], [ 6.971897003831698, 4.025227213537054, 12.277011631193936 ], [ 5.5485916173522, 4.7695265695946265, 14.608264666188159 ], [ 0.02893268933156825, -0.060744653990968095, 14.608263634919181 ], [ 1.394382853807489, 2.3867319686851514, 14.573704043609556 ], [ 4.183142863988233, 2.371162719885594, 14.507070513873204 ], [ 4.183139673648163, 1.0188136726017867, 16.36998617400439 ], [ 4.183126884400294, 2.074461888701844, 17.250719762626026 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Rh3S", "chemical_formula_reduced": "HPd9Rh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTAzNQ==", "lattice_vectors": [ [ 5.577517605296365, 0, 0 ], [ 2.7887588026481827, 4.830272658176574, 0 ], [ 0, 0, 24.554023262387872 ] ], "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": [ "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": [ "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "Pd", "Pd", "Pd", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -31841.16030301809 ]
[]
[]
[]
[]
38,278
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.674142
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.069722853532128, 2.069722853532128 ], [ 2.069722853532128, 0, 2.069722853532128 ], [ 2.069722853532128, 2.069722853532128, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Pt", "chemical_formula_reduced": "Au3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg3OQ==", "lattice_vectors": [ [ 4.139445707064256, 0, 0 ], [ 0, 4.139445707064256, 0 ], [ 0, 0, 4.139445707064256 ] ], "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": [ "Au", "Au", "Au", "Pt" ], "system_name": "bulk" } ]
[ -7653.5733195557805 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4635150964315724, 2.534882420614227, 9.999999292331042 ], [ 1.4635150964315724, 2.534882420614227, 9.999999292331042 ], [ 2.927030092863152, 0, 9.999999292331042 ], [ 2.927030092863152, 1.6899215804094871, 12.389909323204515 ], [ 1.4635150964315724, 4.224804101023707, 12.389909323204515 ], [ -1.4635150964315724, 4.224804101023707, 12.389909323204515 ], [ 0, 1.6899215804094871, 12.389909323204515 ], [ 0.000007299999483401661, 3.3725211613371298, 14.839191349876417 ], [ 1.4571752968802203, 0.8486220399456483, 14.839177349877408 ], [ 4.396878088846565, 0.8486226399456058, 14.839160149878625 ], [ 2.927029792863173, 3.379843560818946, 14.68446406082599 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au9Pt3", "chemical_formula_reduced": "Au3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgyMQ==", "lattice_vectors": [ [ 5.854060585726275, 0, 0 ], [ -2.927029792863173, 5.069764641228469, 0 ], [ 0, 0, 24.77981824640906 ] ], "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": [ "Au", "Au", "Au", "Pt", "Au", "Au", "Au", "Pt", "Au", "Au", "Au", "Pt" ], "system_name": "star" } ]
[ -22957.611913586607 ]
[]
[]
[ { "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": [ [ 5.854060255319995, 3.379843095842234, 9.999999084299736 ], [ 4.390545358888409, 0.8449607752279996, 9.999999084299736 ], [ 2.927029962456858, 3.379843095842234, 9.999999084299736 ], [ 1.4635150660252714, 0.8449607752279996, 9.999999084299736 ], [ 2.9270301232694527, 1.6899215453862346, 12.38990912320453 ], [ 5.85406041613259, 1.6899215453862346, 12.38990912320453 ], [ 4.390545019701039, 4.224803866000469, 12.38990912320453 ], [ 7.317575312564177, 4.224803866000469, 12.38990912320453 ], [ 0.023794761618411462, 0.013738418317619712, 14.831784249898776 ], [ 5.830266945899947, 5.083501959407161, 14.831788289009149 ], [ 7.31757488189942, 2.507406244443691, 14.83178390298132 ], [ 4.390544993183624, 2.534883035451049, 14.685270625718509 ], [ 7.317579729453142, 4.2248012956297964, 16.869492363654068 ], [ 7.317567623255483, 4.224805026976572, 18.23864851418599 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu9Pt3S", "chemical_formula_reduced": "Au9HPt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Pt", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDc4Nw==", "lattice_vectors": [ [ 5.854060585726275, 0, 0 ], [ 2.927029792863173, 5.069764641228469, 0 ], [ 0, 0, 24.77981824640906 ] ], "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": [ "Au", "Au", "Au", "Pt", "Au", "Au", "Au", "Pt", "Au", "Au", "Au", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -23305.87505281493 ]
[]
[]
[]
[]
38,284
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.397761
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.918286264248826, 1.918286264248826, 0 ], [ 1.918286264248826, 0, 1.9224476639543369 ], [ 0, 1.918286264248826, 1.9224476639543369 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Ru2", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0Mw==", "lattice_vectors": [ [ 3.8365727284976385, 0, 0 ], [ 0, 3.8365727284976385, 0 ], [ 0, 0, 3.8448957279086455 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os" ], "system_name": "bulk" } ]
[ -10747.792782549206 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.712866508018845, 0, 9.999999292331042 ], [ 1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ -1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ 2.712866508018845, 1.564011489319754, 12.216643735465984 ], [ 0, 1.564011489319754, 12.216643735465984 ], [ -1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ 1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ -4.999999646165521e-7, 3.1466233773232153, 14.339979385204101 ], [ 2.7128658080188943, 3.146624777323116, 14.339979285204109 ], [ 4.069297212028448, 0.7587099463084485, 14.330002485910136 ], [ 1.3564275040098293, 0.7587074463086254, 14.330003985910029 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Ru6", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUyNg==", "lattice_vectors": [ [ 5.425732616037719, 0, 0 ], [ -2.712866808018824, 4.705620666997809, 0 ], [ 0, 0, 24.43328727093198 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Ru", "Os", "Os", "Ru", "Ru", "Os", "Os" ], "system_name": "star" } ]
[ -32235.381320984474 ]
[]
[]
[ { "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": [ [ 2.7099257678525537, 1.562316135628009, 9.999999202320435 ], [ -1.3608479440714065, 3.912575969307405, 9.999999202320435 ], [ -0.005885039957931881, 1.562316135628009, 9.999999202320435 ], [ 1.354962863739079, 3.912575969307405, 9.999999202320435 ], [ 4.070773690381801, 0.7811580701642644, 12.21664363546599 ], [ -2.1542160499876672e-8, 3.13141790384366, 12.21664363546599 ], [ 2.7158107862683263, 3.13141790384366, 12.21664363546599 ], [ 1.3549628825713138, 0.7811580701642644, 12.21664363546599 ], [ 2.7303385387722856, -0.03558723955792135, 14.382268725994814 ], [ -0.013039332515850849, -0.0075116936575407205, 14.325827343733218 ], [ -1.3642937898953686, 2.3448752661869245, 14.310498070332445 ], [ 1.337327788718631, 2.380664552882228, 14.382274907616495 ], [ 1.927776791444667, 1.1113863482503925, 16.344778433443146 ], [ 0.7679770953220111, 0.44271652705816344, 16.689209890643465 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Ru6S", "chemical_formula_reduced": "HOs6Ru6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg4NQ==", "lattice_vectors": [ [ 5.431621615620972, 0, 0 ], [ -2.709925808226949, 4.700519667358791, 0 ], [ 0, 0, 24.43328727093198 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Ru", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32585.716363008043 ]
[]
[]
[]
[]
38,315
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.52658
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.918286264248826, 1.918286264248826, 0 ], [ 1.918286264248826, 0, 1.9224476639543369 ], [ 0, 1.918286264248826, 1.9224476639543369 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Ru2", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0Mw==", "lattice_vectors": [ [ 3.8365727284976385, 0, 0 ], [ 0, 3.8365727284976385, 0 ], [ 0, 0, 3.8448957279086455 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os" ], "system_name": "bulk" } ]
[ -10747.792782549206 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.712866508018845, 0, 9.999999292331042 ], [ 1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ -1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ 2.712866508018845, 1.564011489319754, 12.216643735465984 ], [ 0, 1.564011489319754, 12.216643735465984 ], [ -1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ 1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ -4.999999646165521e-7, 3.1466233773232153, 14.339979385204101 ], [ 2.7128658080188943, 3.146624777323116, 14.339979285204109 ], [ 4.069297212028448, 0.7587099463084485, 14.330002485910136 ], [ 1.3564275040098293, 0.7587074463086254, 14.330003985910029 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Ru6", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUyNg==", "lattice_vectors": [ [ 5.425732616037719, 0, 0 ], [ -2.712866808018824, 4.705620666997809, 0 ], [ 0, 0, 24.43328727093198 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Ru", "Os", "Os", "Ru", "Ru", "Os", "Os" ], "system_name": "star" } ]
[ -32235.381320984474 ]
[]
[]
[ { "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": [ [ 2.7099257678525537, 1.562316135628009, 9.999999202320435 ], [ -1.3608479440714065, 3.912575969307405, 9.999999202320435 ], [ -0.005885039957931881, 1.562316135628009, 9.999999202320435 ], [ 1.354962863739079, 3.912575969307405, 9.999999202320435 ], [ 4.070773690381801, 0.7811580701642644, 12.21664363546599 ], [ -2.1542160499876672e-8, 3.13141790384366, 12.21664363546599 ], [ 2.7158107862683263, 3.13141790384366, 12.21664363546599 ], [ 1.3549628825713138, 0.7811580701642644, 12.21664363546599 ], [ 2.7675889566401293, -0.0040766431945085954, 14.36556850084527 ], [ 0.0011344543870481791, 0.000655468665534514, 14.328182810359285 ], [ -1.3339172027789117, 2.3624035933363796, 14.335922176268788 ], [ 1.3832629905579212, 2.3971175609494595, 14.365558776396938 ], [ 2.507388999998417, 1.4455695448737236, 16.239996525314627 ], [ 3.744614178202144, 2.15889657795738, 16.36876112203023 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Ru6S", "chemical_formula_reduced": "HOs6Ru6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg4OQ==", "lattice_vectors": [ [ 5.431621615620972, 0, 0 ], [ -2.709925808226949, 4.700519667358791, 0 ], [ 0, 0, 24.43328727093198 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Ru", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32585.845181971374 ]
[]
[]
[]
[]
38,335
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.955062
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.918286264248826, 1.918286264248826, 0 ], [ 1.918286264248826, 0, 1.9224476639543369 ], [ 0, 1.918286264248826, 1.9224476639543369 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Ru2", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0Mw==", "lattice_vectors": [ [ 3.8365727284976385, 0, 0 ], [ 0, 3.8365727284976385, 0 ], [ 0, 0, 3.8448957279086455 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os" ], "system_name": "bulk" } ]
[ -10747.792782549206 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.712866508018845, 0, 9.999999292331042 ], [ 1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ -1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ 2.712866508018845, 1.564011489319754, 12.216643735465984 ], [ 0, 1.564011489319754, 12.216643735465984 ], [ -1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ 1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ -4.999999646165521e-7, 3.1466233773232153, 14.339979385204101 ], [ 2.7128658080188943, 3.146624777323116, 14.339979285204109 ], [ 4.069297212028448, 0.7587099463084485, 14.330002485910136 ], [ 1.3564275040098293, 0.7587074463086254, 14.330003985910029 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Ru6", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUyNg==", "lattice_vectors": [ [ 5.425732616037719, 0, 0 ], [ -2.712866808018824, 4.705620666997809, 0 ], [ 0, 0, 24.43328727093198 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Ru", "Os", "Os", "Ru", "Ru", "Os", "Os" ], "system_name": "star" } ]
[ -32235.381320984474 ]
[]
[]
[ { "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": [ [ 2.7099257678525537, 1.562316135628009, 9.999999202320435 ], [ -1.3608479440714065, 3.912575969307405, 9.999999202320435 ], [ -0.005885039957931881, 1.562316135628009, 9.999999202320435 ], [ 1.354962863739079, 3.912575969307405, 9.999999202320435 ], [ 4.070773690381801, 0.7811580701642644, 12.21664363546599 ], [ -2.1542160499876672e-8, 3.13141790384366, 12.21664363546599 ], [ 2.7158107862683263, 3.13141790384366, 12.21664363546599 ], [ 1.3549628825713138, 0.7811580701642644, 12.21664363546599 ], [ 2.7492735910607444, -0.022582025062540072, 14.341368453734628 ], [ -0.02691526001429846, -0.01545965664696801, 14.379285934718068 ], [ -1.3688773143530308, 2.3422730631995945, 14.311986277426831 ], [ 1.358083348619764, 2.3905909928027644, 14.341193267064893 ], [ 1.3619205471086797, 0.784818839581723, 16.149127150857762 ], [ 0.9278676329007813, 0.5323526450060132, 17.442690689157775 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Ru6S", "chemical_formula_reduced": "HOs6Ru6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg5NQ==", "lattice_vectors": [ [ 5.431621615620972, 0, 0 ], [ -2.709925808226949, 4.700519667358791, 0 ], [ 0, 0, 24.43328727093198 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Ru", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32585.273663997184 ]
[]
[]
[]
[]
38,358
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.358777
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.918286264248826, 1.918286264248826, 0 ], [ 1.918286264248826, 0, 1.9224476639543369 ], [ 0, 1.918286264248826, 1.9224476639543369 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Ru2", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0Mw==", "lattice_vectors": [ [ 3.8365727284976385, 0, 0 ], [ 0, 3.8365727284976385, 0 ], [ 0, 0, 3.8448957279086455 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os" ], "system_name": "bulk" } ]
[ -10747.792782549206 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.712866508018845, 0, 9.999999292331042 ], [ 1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ -1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ 2.712866508018845, 1.564011489319754, 12.216643735465984 ], [ 0, 1.564011489319754, 12.216643735465984 ], [ -1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ 1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ -4.999999646165521e-7, 3.1466233773232153, 14.339979385204101 ], [ 2.7128658080188943, 3.146624777323116, 14.339979285204109 ], [ 4.069297212028448, 0.7587099463084485, 14.330002485910136 ], [ 1.3564275040098293, 0.7587074463086254, 14.330003985910029 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Ru6", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUyNg==", "lattice_vectors": [ [ 5.425732616037719, 0, 0 ], [ -2.712866808018824, 4.705620666997809, 0 ], [ 0, 0, 24.43328727093198 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Ru", "Os", "Os", "Ru", "Ru", "Os", "Os" ], "system_name": "star" } ]
[ -32235.381320984474 ]
[]
[]
[ { "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": [ [ 2.7099257678525537, 1.562316135628009, 9.999999202320435 ], [ -1.3608479440714065, 3.912575969307405, 9.999999202320435 ], [ -0.005885039957931881, 1.562316135628009, 9.999999202320435 ], [ 1.354962863739079, 3.912575969307405, 9.999999202320435 ], [ 4.070773690381801, 0.7811580701642644, 12.21664363546599 ], [ -2.1542160499876672e-8, 3.13141790384366, 12.21664363546599 ], [ 2.7158107862683263, 3.13141790384366, 12.21664363546599 ], [ 1.3549628825713138, 0.7811580701642644, 12.21664363546599 ], [ 2.714649740090935, -0.02019647372719815, 14.374144975609964 ], [ -0.017159130900223484, -0.03617786455464465, 14.376396209832535 ], [ -1.377877265703918, 2.323838052811503, 14.33227255171584 ], [ 1.3700021333294687, 2.3589214154631626, 14.3048445008574 ], [ 1.3601774456848317, -0.4843079754131856, 16.291162785287717 ], [ -1.3611110295493405, 2.8180539433972163, 16.450656443271928 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Ru6S", "chemical_formula_reduced": "HOs6Ru6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg5Mw==", "lattice_vectors": [ [ 5.431621615620972, 0, 0 ], [ -2.709925808226949, 4.700519667358791, 0 ], [ 0, 0, 24.43328727093198 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Ru", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32585.677378891058 ]
[]
[]
[]
[]
38,380
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.478629
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9040115652590026, 1.9040115652590026 ], [ 1.9040115652590026, 0, 1.9040115652590026 ], [ 1.9040115652590026, 1.9040115652590026, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgCu3", "chemical_formula_reduced": "AgCu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4Mg==", "lattice_vectors": [ [ 3.808022730518033, 0, 0 ], [ 0, 3.808022730518033, 0 ], [ 0, 0, 3.808022730518033 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ag" ], "system_name": "bulk" } ]
[ -20565.349820719646 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3463395047237259, 2.3319284349766516, 9.999999292331042 ], [ 1.3463395047237259, 2.3319284349766516, 9.999999292331042 ], [ 2.6926790094474518, 0, 9.999999292331042 ], [ 2.6926790094474518, 1.5546188899844393, 12.198562436745542 ], [ 1.3463395047237259, 3.886547324961091, 12.198562436745542 ], [ -1.3463395047237259, 3.886547324961091, 12.198562436745542 ], [ 0, 1.5546188899844393, 12.198562436745542 ], [ 0.0000046999996673955894, 3.164402176065065, 14.346454384745886 ], [ 1.3941024013436938, 0.749732746943737, 14.346452784745999 ], [ 3.991251117551528, 0.749736846943447, 14.346433484747365 ], [ 2.692679709447402, 3.109236779968949, 14.507933173318532 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cu9", "chemical_formula_reduced": "AgCu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgyNw==", "lattice_vectors": [ [ 5.385357618894932, 0, 0 ], [ -2.692678809447466, 4.663856669953318, 0 ], [ 0, 0, 24.397125273491056 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag" ], "system_name": "star" } ]
[ -61692.1553766627 ]
[]
[]
[ { "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": [ [ 5.385357621587611, 3.1092377815234973, 9.999999419842323 ], [ 4.0390182168638775, 0.7773094465468384, 9.999999419842323 ], [ 2.6926788121401444, 3.1092377815234973, 9.999999419842323 ], [ 1.3463394074164117, 0.7773094465468384, 9.999999419842323 ], [ 2.6926788067547873, 1.5546188884298204, 12.198562636745528 ], [ 5.385357616202253, 1.5546188884298204, 12.198562636745528 ], [ 4.0390182114785205, 3.8865472234064793, 12.198562636745528 ], [ 6.731697020925986, 3.8865472234064793, 12.198562636745528 ], [ 2.7361913034587455, -0.02511139825833617, 14.365593764691884 ], [ -0.04350216758804542, -0.0251095000686715, 14.365579565564975 ], [ 1.3463405302634752, 2.3821642276028605, 14.365589373209334 ], [ 4.039026744577667, 2.331938185041946, 14.409745925418827 ], [ 1.3463444885013252, 0.7773103839820291, 16.043142538209654 ], [ 1.3463499250198412, 0.7773108643592661, 17.410483913233513 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Cu9S", "chemical_formula_reduced": "Ag3Cu9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDc0OQ==", "lattice_vectors": [ [ 5.385357618894932, 0, 0 ], [ 2.692678809447466, 4.663856669953318, 0 ], [ 0, 0, 24.397125273491056 ] ], "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": [ "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": [ "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -62041.57128643985 ]
[]
[]
[]
[]
38,395
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.100087
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.918286264248826, 1.918286264248826, 0 ], [ 1.918286264248826, 0, 1.9224476639543369 ], [ 0, 1.918286264248826, 1.9224476639543369 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Ru2", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0Mw==", "lattice_vectors": [ [ 3.8365727284976385, 0, 0 ], [ 0, 3.8365727284976385, 0 ], [ 0, 0, 3.8448957279086455 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os" ], "system_name": "bulk" } ]
[ -10747.792782549206 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.712866508018845, 0, 9.999999292331042 ], [ 1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ -1.356433204009426, 2.3528102334989116, 9.999999292331042 ], [ 2.712866508018845, 1.564011489319754, 12.216643735465984 ], [ 0, 1.564011489319754, 12.216643735465984 ], [ -1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ 1.356433204009426, 3.9168218228186586, 12.216643735465984 ], [ -4.999999646165521e-7, 3.1466233773232153, 14.339979385204101 ], [ 2.7128658080188943, 3.146624777323116, 14.339979285204109 ], [ 4.069297212028448, 0.7587099463084485, 14.330002485910136 ], [ 1.3564275040098293, 0.7587074463086254, 14.330003985910029 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Ru6", "chemical_formula_reduced": "OsRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUyNg==", "lattice_vectors": [ [ 5.425732616037719, 0, 0 ], [ -2.712866808018824, 4.705620666997809, 0 ], [ 0, 0, 24.43328727093198 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Ru", "Os", "Os", "Ru", "Ru", "Os", "Os" ], "system_name": "star" } ]
[ -32235.381320984474 ]
[]
[]
[ { "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": [ [ 2.7099257678525537, 1.562316135628009, 9.999999202320435 ], [ -1.3608479440714065, 3.912575969307405, 9.999999202320435 ], [ -0.005885039957931881, 1.562316135628009, 9.999999202320435 ], [ 1.354962863739079, 3.912575969307405, 9.999999202320435 ], [ 4.070773690381801, 0.7811580701642644, 12.21664363546599 ], [ -2.1542160499876672e-8, 3.13141790384366, 12.21664363546599 ], [ 2.7158107862683263, 3.13141790384366, 12.21664363546599 ], [ 1.3549628825713138, 0.7811580701642644, 12.21664363546599 ], [ 2.7239899130677703, 0.00472534781224178, 14.288135210958277 ], [ 0.013161179802756095, 0.018938797984479963, 14.367699156795158 ], [ -1.3320140268106215, 2.352120177150225, 14.367661382933036 ], [ 1.3729754683752589, 2.357272980819977, 14.360366605118715 ], [ 2.6943985179734433, 3.119067753769122, 16.223342650111036 ], [ 1.8965611568379488, 2.6590936494943436, 17.24656383706895 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Ru6S", "chemical_formula_reduced": "HOs6Ru6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg4Mw==", "lattice_vectors": [ [ 5.431621615620972, 0, 0 ], [ -2.709925808226949, 4.700519667358791, 0 ], [ 0, 0, 24.43328727093198 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Os", "Ru", "Ru", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32585.418688428064 ]
[]
[]
[]
[]
38,403
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.620846
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9040115652590026, 1.9040115652590026 ], [ 1.9040115652590026, 0, 1.9040115652590026 ], [ 1.9040115652590026, 1.9040115652590026, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgCu3", "chemical_formula_reduced": "AgCu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4Mg==", "lattice_vectors": [ [ 3.808022730518033, 0, 0 ], [ 0, 3.808022730518033, 0 ], [ 0, 0, 3.808022730518033 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ag" ], "system_name": "bulk" } ]
[ -20565.349820719646 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3463395047237259, 2.3319284349766516, 9.999999292331042 ], [ 1.3463395047237259, 2.3319284349766516, 9.999999292331042 ], [ 2.6926790094474518, 0, 9.999999292331042 ], [ 2.6926790094474518, 1.5546188899844393, 12.198562436745542 ], [ 1.3463395047237259, 3.886547324961091, 12.198562436745542 ], [ -1.3463395047237259, 3.886547324961091, 12.198562436745542 ], [ 0, 1.5546188899844393, 12.198562436745542 ], [ 0.0000046999996673955894, 3.164402176065065, 14.346454384745886 ], [ 1.3941024013436938, 0.749732746943737, 14.346452784745999 ], [ 3.991251117551528, 0.749736846943447, 14.346433484747365 ], [ 2.692679709447402, 3.109236779968949, 14.507933173318532 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cu9", "chemical_formula_reduced": "AgCu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgyNw==", "lattice_vectors": [ [ 5.385357618894932, 0, 0 ], [ -2.692678809447466, 4.663856669953318, 0 ], [ 0, 0, 24.397125273491056 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag" ], "system_name": "star" } ]
[ -61692.1553766627 ]
[]
[]
[ { "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": [ [ 5.385357621587611, 3.1092377815234973, 9.999999419842323 ], [ 4.0390182168638775, 0.7773094465468384, 9.999999419842323 ], [ 2.6926788121401444, 3.1092377815234973, 9.999999419842323 ], [ 1.3463394074164117, 0.7773094465468384, 9.999999419842323 ], [ 2.6926788067547873, 1.5546188884298204, 12.198562636745528 ], [ 5.385357616202253, 1.5546188884298204, 12.198562636745528 ], [ 4.0390182114785205, 3.8865472234064793, 12.198562636745528 ], [ 6.731697020925986, 3.8865472234064793, 12.198562636745528 ], [ 2.4803644161662204, 0.12336956322790936, 14.20666083904475 ], [ 0.000996635822383172, 0.010600591757696974, 14.324352132215814 ], [ 1.338094745330662, 2.3262377955548086, 14.324813140294983 ], [ 4.017263076549228, 2.3428178339996326, 14.431940941768008 ], [ 3.9940300702407288, -0.7513862667242437, 16.079417989453553 ], [ 2.8275234520366785, -0.0782824517689195, 16.38071106872654 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Cu9S", "chemical_formula_reduced": "Ag3Cu9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDc2NQ==", "lattice_vectors": [ [ 5.385357618894932, 0, 0 ], [ 2.692678809447466, 4.663856669953318, 0 ], [ 0, 0, 24.397125273491056 ] ], "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": [ "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": [ "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -62041.713504016494 ]
[]
[]
[]
[]
38,418
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.572037
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9040115652590026, 1.9040115652590026 ], [ 1.9040115652590026, 0, 1.9040115652590026 ], [ 1.9040115652590026, 1.9040115652590026, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgCu3", "chemical_formula_reduced": "AgCu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4Mg==", "lattice_vectors": [ [ 3.808022730518033, 0, 0 ], [ 0, 3.808022730518033, 0 ], [ 0, 0, 3.808022730518033 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ag" ], "system_name": "bulk" } ]
[ -20565.349820719646 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3463395047237259, 2.3319284349766516, 9.999999292331042 ], [ 1.3463395047237259, 2.3319284349766516, 9.999999292331042 ], [ 2.6926790094474518, 0, 9.999999292331042 ], [ 2.6926790094474518, 1.5546188899844393, 12.198562436745542 ], [ 1.3463395047237259, 3.886547324961091, 12.198562436745542 ], [ -1.3463395047237259, 3.886547324961091, 12.198562436745542 ], [ 0, 1.5546188899844393, 12.198562436745542 ], [ 0.0000046999996673955894, 3.164402176065065, 14.346454384745886 ], [ 1.3941024013436938, 0.749732746943737, 14.346452784745999 ], [ 3.991251117551528, 0.749736846943447, 14.346433484747365 ], [ 2.692679709447402, 3.109236779968949, 14.507933173318532 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cu9", "chemical_formula_reduced": "AgCu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgyNw==", "lattice_vectors": [ [ 5.385357618894932, 0, 0 ], [ -2.692678809447466, 4.663856669953318, 0 ], [ 0, 0, 24.397125273491056 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag" ], "system_name": "star" } ]
[ -61692.1553766627 ]
[]
[]
[ { "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": [ [ 5.385357621587611, 3.1092377815234973, 9.999999419842323 ], [ 4.0390182168638775, 0.7773094465468384, 9.999999419842323 ], [ 2.6926788121401444, 3.1092377815234973, 9.999999419842323 ], [ 1.3463394074164117, 0.7773094465468384, 9.999999419842323 ], [ 2.6926788067547873, 1.5546188884298204, 12.198562636745528 ], [ 5.385357616202253, 1.5546188884298204, 12.198562636745528 ], [ 4.0390182114785205, 3.8865472234064793, 12.198562636745528 ], [ 6.731697020925986, 3.8865472234064793, 12.198562636745528 ], [ 2.6495008592368294, -0.050802411295900796, 14.387230160063677 ], [ 0.10165095422381201, -0.007601260869393327, 14.27600615444861 ], [ 1.3720900791824593, 2.2276171882918434, 14.255859203574763 ], [ 4.065173622489095, 2.2768641241027514, 14.556627549477367 ], [ 3.667663288898735, 0.33853999531157475, 16.40538402789837 ], [ 2.6900738231088055, 1.0456170725416634, 17.023855081518537 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Cu9S", "chemical_formula_reduced": "Ag3Cu9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDc1OQ==", "lattice_vectors": [ [ 5.385357618894932, 0, 0 ], [ 2.692678809447466, 4.663856669953318, 0 ], [ 0, 0, 24.397125273491056 ] ], "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": [ "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": [ "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "Cu", "Cu", "Cu", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -62041.664694276966 ]
[]
[]
[]
[]
38,439
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.078724
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8334410702530577, 1.8334410702530577 ], [ 1.8334410702530577, 0, 1.8334410702530577 ], [ 1.8334410702530577, 1.8334410702530577, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Fe", "chemical_formula_reduced": "Cu3Fe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU3NA==", "lattice_vectors": [ [ 3.666881740506144, 0, 0 ], [ 0, 3.666881740506144, 0 ], [ 0, 0, 3.666881740506144 ] ], "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": [ "Cu", "Cu", "Cu", "Fe" ], "system_name": "bulk" } ]
[ -19948.51964848763 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2964386082550576, 2.245497541093098, 9.999999292331042 ], [ 1.2964386082550576, 2.245497541093098, 9.999999292331042 ], [ 2.5928772165101153, 0, 9.999999292331042 ], [ 2.5928772165101153, 1.496998394062063, 12.117074642512181 ], [ 1.2964386082550576, 3.7424958351551685, 12.117074642512181 ], [ -1.2964386082550576, 3.7424958351551685, 12.117074642512181 ], [ 0, 1.496998394062063, 12.117074642512181 ], [ 0, 2.9939966881241333, 14.23414999269332 ], [ 1.2964386082550576, 0.7484991470310352, 14.23414999269332 ], [ 3.889315824765173, 0.7484991470310352, 14.23414999269332 ], [ 2.5928772165101153, 2.9939966881241333, 14.23414999269332 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Fe3", "chemical_formula_reduced": "Cu3Fe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTk5MA==", "lattice_vectors": [ [ 5.185754633020217, 0, 0 ], [ -2.5928768165101435, 4.4909946821862246, 0 ], [ 0, 0, 24.234149285024362 ] ], "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": [ "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe" ], "system_name": "star" } ]
[ -59841.62680634292 ]
[]
[]
[ { "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": [ [ 5.1857543022797845, 2.9939964562878147, 9.999999281443165 ], [ 3.8893158940247123, 0.7484991151947022, 9.999999281443165 ], [ 2.5928769857696756, 2.9939964562878147, 9.999999281443165 ], [ 1.296438577514604, 0.7484991151947022, 9.999999281443165 ], [ 2.5928771472505763, 1.49699822589841, 12.117074642512181 ], [ 5.185754463760685, 1.49699822589841, 12.117074642512181 ], [ 3.889315555505648, 3.742495566991522, 12.117074642512181 ], [ 6.482192872015757, 3.742495566991522, 12.117074642512181 ], [ 0.03171095504758499, 0.017498208688266, 14.146492225987647 ], [ 2.5971006585608256, 0.012074914947020692, 14.325292603373633 ], [ 1.3164684348407019, 2.291618369959925, 14.161127180272576 ], [ 3.9155153709404535, 2.2893571496464493, 14.307277348775685 ], [ 3.294277346504202, 1.1978965968384454, 16.250684034740566 ], [ 2.2913434095513194, 1.97920458835496, 16.74214649946939 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Fe3S", "chemical_formula_reduced": "Cu9Fe3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzY4MQ==", "lattice_vectors": [ [ 5.185754633020217, 0, 0 ], [ 2.5928768165101435, 4.4909946821862246, 0 ], [ 0, 0, 24.234149285024362 ] ], "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": [ "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -60191.6428112175 ]
[]
[]
[]
[]
38,593
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.04675
[ 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 ], [ 0.018400343601240703, -0.04522283073656042, 14.116262664951645 ], [ 2.4796997021596843, -0.04588720454016074, 14.262018533916228 ], [ 1.2260637555897989, 2.150325488696135, 14.087068061085699 ], [ 3.7961844272073026, 2.1727508032730594, 14.26030482302374 ], [ 2.9264864212296144, 1.1761364226437383, 16.19445344358885 ], [ 3.905411052258554, 0.44146021344579484, 16.797896176224775 ] ], "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-U3lzdGVtOjE5MjM4Nw==", "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" } ]
[ -44509.43886918786 ]
[]
[]
[]
[]
38,596
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.385928
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9305160633833613, 1.9305160633833613, 0 ], [ 1.9305160633833613, 0, 1.935817163008219 ], [ 0, 1.9305160633833613, 1.935817163008219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Rh2", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0NQ==", "lattice_vectors": [ [ 3.8610317267667504, 0, 0 ], [ 0, 3.8610317267667504, 0 ], [ 0, 0, 3.8716347260164095 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -9676.338635115102 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7301204067978397, 0, 9.999999292331042 ], [ 1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ -1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ 2.7301204067978397, 1.5733289886603836, 12.231185834436886 ], [ 0, 1.5733289886603836, 12.231185834436886 ], [ -1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 0, 3.1500373770816177, 14.428422978945223 ], [ 2.7301199067978756, 3.1500378770815822, 14.428430378944698 ], [ 4.095177010197014, 0.7688251455926272, 14.389395481707078 ], [ 1.3650624033987644, 0.7688242455926909, 14.389396781706985 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Rh6", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUzMA==", "lattice_vectors": [ [ 5.460240613595694, 0, 0 ], [ -2.7301208067978116, 4.737443664745794, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir" ], "system_name": "star" } ]
[ -29021.69912545498 ]
[]
[]
[ { "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": [ [ -1.3707331895310362, 3.9365947986400243, 9.99999914590152 ], [ 1.363171116999029, 3.9365947986400243, 9.99999914590152 ], [ -0.0075622859984163515, 1.571151466035118, 9.99999914590152 ], [ 2.7263420205316486, 1.571151466035118, 9.99999914590152 ], [ 1.3631710102658243, 0.785575733017559, 12.2311856344369 ], [ 1.0673320449683388e-7, 3.151019065622465, 12.2311856344369 ], [ 2.7339044132632697, 3.151019065622465, 12.2311856344369 ], [ 4.097075316795889, 0.785575733017559, 12.2311856344369 ], [ 2.748519179432331, -0.017542028405978016, 14.447835334383381 ], [ -0.014196347740449467, -0.008180213979907609, 14.413739289910884 ], [ -1.337005194241668, 2.3805229770796226, 14.383707717349454 ], [ 1.3628847897823744, 2.386881085329538, 14.447842012610735 ], [ 2.0977729109020276, 1.2089136384253274, 16.34372852682091 ], [ 3.2424816236650598, 1.8685933525663354, 16.727624029091327 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Rh6S", "chemical_formula_reduced": "HIr6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg0Nw==", "lattice_vectors": [ [ 5.46780861306013, 0, 0 ], [ -2.7263418070652397, 4.7308866652098125, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "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": [ "Ir", "Rh", "Ir", "Rh", "Rh", "Rh", "Ir", "Ir", "Ir", "Rh", "Rh", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -29372.022333927987 ]
[]
[]
[]
[]
38,609
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.457352
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8334410702530577, 1.8334410702530577 ], [ 1.8334410702530577, 0, 1.8334410702530577 ], [ 1.8334410702530577, 1.8334410702530577, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Fe", "chemical_formula_reduced": "Cu3Fe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU3NA==", "lattice_vectors": [ [ 3.666881740506144, 0, 0 ], [ 0, 3.666881740506144, 0 ], [ 0, 0, 3.666881740506144 ] ], "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": [ "Cu", "Cu", "Cu", "Fe" ], "system_name": "bulk" } ]
[ -19948.51964848763 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2964386082550576, 2.245497541093098, 9.999999292331042 ], [ 1.2964386082550576, 2.245497541093098, 9.999999292331042 ], [ 2.5928772165101153, 0, 9.999999292331042 ], [ 2.5928772165101153, 1.496998394062063, 12.117074642512181 ], [ 1.2964386082550576, 3.7424958351551685, 12.117074642512181 ], [ -1.2964386082550576, 3.7424958351551685, 12.117074642512181 ], [ 0, 1.496998394062063, 12.117074642512181 ], [ 0, 2.9939966881241333, 14.23414999269332 ], [ 1.2964386082550576, 0.7484991470310352, 14.23414999269332 ], [ 3.889315824765173, 0.7484991470310352, 14.23414999269332 ], [ 2.5928772165101153, 2.9939966881241333, 14.23414999269332 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Fe3", "chemical_formula_reduced": "Cu3Fe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTk5MA==", "lattice_vectors": [ [ 5.185754633020217, 0, 0 ], [ -2.5928768165101435, 4.4909946821862246, 0 ], [ 0, 0, 24.234149285024362 ] ], "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": [ "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe" ], "system_name": "star" } ]
[ -59841.62680634292 ]
[]
[]
[ { "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": [ [ 5.1857543022797845, 2.9939964562878147, 9.999999281443165 ], [ 3.8893158940247123, 0.7484991151947022, 9.999999281443165 ], [ 2.5928769857696756, 2.9939964562878147, 9.999999281443165 ], [ 1.296438577514604, 0.7484991151947022, 9.999999281443165 ], [ 2.5928771472505763, 1.49699822589841, 12.117074642512181 ], [ 5.185754463760685, 1.49699822589841, 12.117074642512181 ], [ 3.889315555505648, 3.742495566991522, 12.117074642512181 ], [ 6.482192872015757, 3.742495566991522, 12.117074642512181 ], [ 0.006751722377605534, 0.004587290590161662, 14.232398262334279 ], [ 2.5730678725506544, -0.011821964162541235, 14.162915442382468 ], [ 1.27593181208813, 2.2345524053180763, 14.162878509538956 ], [ 3.8604073587758156, 2.229576809854709, 14.325877349161733 ], [ -0.40247395439244166, -0.2344244568695927, 16.399354530535167 ], [ 3.2383603464112674, 4.862897270663136, 17.004059588218816 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Fe3S", "chemical_formula_reduced": "Cu9Fe3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzY4Nw==", "lattice_vectors": [ [ 5.185754633020217, 0, 0 ], [ 2.5928768165101435, 4.4909946821862246, 0 ], [ 0, 0, 24.234149285024362 ] ], "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": [ "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -60191.02143913087 ]
[]
[]
[]
[]
38,614
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.932764
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8356942700936056, 1.8356942700936056 ], [ 1.8356942700936056, 0, 1.8356942700936056 ], [ 1.8356942700936056, 1.8356942700936056, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgCo3", "chemical_formula_reduced": "AgCo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Co" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU3NQ==", "lattice_vectors": [ [ 3.671388740187197, 0, 0 ], [ 0, 3.671388740187197, 0 ], [ 0, 0, 3.671388740187197 ] ], "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": [ "Co", "Co", "Co", "Ag" ], "system_name": "bulk" } ]
[ -16260.91588201884 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2980319081423048, 2.24825714089781, 9.999999292331042 ], [ 1.2980319081423048, 2.24825714089781, 9.999999292331042 ], [ 2.5960637162846165, 0, 9.999999292331042 ], [ 2.5960637162846165, 1.4988380939318733, 12.119676442328059 ], [ 1.2980319081423048, 3.747095234829683, 12.119676442328059 ], [ -1.2980319081423048, 3.747095234829683, 12.119676442328059 ], [ 0, 1.4988380939318733, 12.119676442328059 ], [ -0.000009999999292331043, 3.1015543805126087, 14.160904797876656 ], [ 1.388042601772527, 0.6975390506373231, 14.160863997879542 ], [ 3.8040989307957083, 0.6975552506361767, 14.160855997880109 ], [ 2.59604671628582, 2.9976943878624587, 14.578037468357468 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Co9", "chemical_formula_reduced": "AgCo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Co" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTk5MQ==", "lattice_vectors": [ [ 5.192127632569219, 0, 0 ], [ -2.5960638162846097, 4.496514681795591, 0 ], [ 0, 0, 24.23935328465609 ] ], "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": [ "Co", "Co", "Co", "Ag", "Co", "Co", "Co", "Ag", "Co", "Co", "Co", "Ag" ], "system_name": "star" } ]
[ -48781.74734361261 ]
[]
[]
[ { "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": [ [ 5.192127635165283, 2.9976764560292324, 9.999999445257522 ], [ 2.5960638188806735, 2.9976764560292324, 9.999999445257522 ], [ 3.8940957270229783, 0.7494191151314367, 9.999999445257522 ], [ 1.2980319107383687, 0.7494191151314367, 9.999999445257522 ], [ 2.596063813688546, 1.4988382257663588, 12.119676642328045 ], [ 5.192127629973156, 1.4988382257663588, 12.119676642328045 ], [ 3.8940957218308507, 3.747095566664154, 12.119676642328045 ], [ 6.49015953811546, 3.747095566664154, 12.119676642328045 ], [ 0.09041613894409008, 0.05223588065949361, 14.17121929581461 ], [ 6.489976767434602, 2.143660423589155, 14.170998887375191 ], [ 5.101402795676735, 4.548735867845105, 14.171037379468208 ], [ 3.8939194490977247, 2.248229143254226, 14.42275285856163 ], [ 3.8954782763847233, 2.248871344474109, 16.892014299068993 ], [ 3.8934890502736867, 2.247987136337537, 18.242773639966053 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Co9S", "chemical_formula_reduced": "Ag3Co9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Co", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzY0OQ==", "lattice_vectors": [ [ 5.192127632569219, 0, 0 ], [ 2.5960638162846097, 4.496514681795591, 0 ], [ 0, 0, 24.23935328465609 ] ], "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", "Co", "Co", "Ag", "Co", "Co", "Co", "Ag", "Co", "Co", "Co", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -49129.75186040639 ]
[]
[]
[]
[]
38,617
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.272321
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9305160633833613, 1.9305160633833613, 0 ], [ 1.9305160633833613, 0, 1.935817163008219 ], [ 0, 1.9305160633833613, 1.935817163008219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Rh2", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0NQ==", "lattice_vectors": [ [ 3.8610317267667504, 0, 0 ], [ 0, 3.8610317267667504, 0 ], [ 0, 0, 3.8716347260164095 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -9676.338635115102 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7301204067978397, 0, 9.999999292331042 ], [ 1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ -1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ 2.7301204067978397, 1.5733289886603836, 12.231185834436886 ], [ 0, 1.5733289886603836, 12.231185834436886 ], [ -1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 0, 3.1500373770816177, 14.428422978945223 ], [ 2.7301199067978756, 3.1500378770815822, 14.428430378944698 ], [ 4.095177010197014, 0.7688251455926272, 14.389395481707078 ], [ 1.3650624033987644, 0.7688242455926909, 14.389396781706985 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Rh6", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUzMA==", "lattice_vectors": [ [ 5.460240613595694, 0, 0 ], [ -2.7301208067978116, 4.737443664745794, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir" ], "system_name": "star" } ]
[ -29021.69912545498 ]
[]
[]
[ { "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": [ [ -1.3707331895310362, 3.9365947986400243, 9.99999914590152 ], [ 1.363171116999029, 3.9365947986400243, 9.99999914590152 ], [ -0.0075622859984163515, 1.571151466035118, 9.99999914590152 ], [ 2.7263420205316486, 1.571151466035118, 9.99999914590152 ], [ 1.3631710102658243, 0.785575733017559, 12.2311856344369 ], [ 1.0673320449683388e-7, 3.151019065622465, 12.2311856344369 ], [ 2.7339044132632697, 3.151019065622465, 12.2311856344369 ], [ 4.097075316795889, 0.785575733017559, 12.2311856344369 ], [ 2.7276993266393057, -0.019564416222941895, 14.457891497201189 ], [ -0.019454816481407934, -0.005360411561089287, 14.485336125076193 ], [ -1.38561101074943, 2.3239701707736042, 14.394558687072157 ], [ 1.365171871136486, 2.3873160525113106, 14.368728282152443 ], [ 1.3806605699608914, -0.10382270937554161, 16.3978790189586 ], [ -1.3910029894702505, 3.3050038346670063, 16.76259773452021 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Rh6S", "chemical_formula_reduced": "HIr6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg0OQ==", "lattice_vectors": [ [ 5.46780861306013, 0, 0 ], [ -2.7263418070652397, 4.7308866652098125, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "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": [ "Ir", "Rh", "Ir", "Rh", "Rh", "Rh", "Ir", "Ir", "Ir", "Rh", "Rh", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -29371.908727216687 ]
[]
[]
[]
[]
38,632
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.54785
[ 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 ], [ 0.02682036173483812, 0.01549358863200875, 14.118593180422538 ], [ 2.5108346106905834, 0.015525375338111304, 14.118565873655474 ], [ 1.2688527467759667, 2.166667894900396, 14.118542985224725 ], [ 3.8064792014334348, 2.1976690140106188, 14.214609205798816 ], [ 3.806493884096401, 2.1976477232467415, 16.543422820460886 ], [ 3.806462463297833, 2.1976816372711174, 17.898243480976927 ] ], "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-U3lzdGVtOjE5MjM5MQ==", "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" } ]
[ -44507.844269440044 ]
[]
[]
[]
[]
38,640
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.158573
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9305160633833613, 1.9305160633833613, 0 ], [ 1.9305160633833613, 0, 1.935817163008219 ], [ 0, 1.9305160633833613, 1.935817163008219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Rh2", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0NQ==", "lattice_vectors": [ [ 3.8610317267667504, 0, 0 ], [ 0, 3.8610317267667504, 0 ], [ 0, 0, 3.8716347260164095 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -9676.338635115102 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7301204067978397, 0, 9.999999292331042 ], [ 1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ -1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ 2.7301204067978397, 1.5733289886603836, 12.231185834436886 ], [ 0, 1.5733289886603836, 12.231185834436886 ], [ -1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 0, 3.1500373770816177, 14.428422978945223 ], [ 2.7301199067978756, 3.1500378770815822, 14.428430378944698 ], [ 4.095177010197014, 0.7688251455926272, 14.389395481707078 ], [ 1.3650624033987644, 0.7688242455926909, 14.389396781706985 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Rh6", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUzMA==", "lattice_vectors": [ [ 5.460240613595694, 0, 0 ], [ -2.7301208067978116, 4.737443664745794, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir" ], "system_name": "star" } ]
[ -29021.69912545498 ]
[]
[]
[ { "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": [ [ -1.3707331895310362, 3.9365947986400243, 9.99999914590152 ], [ 1.363171116999029, 3.9365947986400243, 9.99999914590152 ], [ -0.0075622859984163515, 1.571151466035118, 9.99999914590152 ], [ 2.7263420205316486, 1.571151466035118, 9.99999914590152 ], [ 1.3631710102658243, 0.785575733017559, 12.2311856344369 ], [ 1.0673320449683388e-7, 3.151019065622465, 12.2311856344369 ], [ 2.7339044132632697, 3.151019065622465, 12.2311856344369 ], [ 4.097075316795889, 0.785575733017559, 12.2311856344369 ], [ 2.731458291744077, -0.0013965293582499452, 14.376885406626277 ], [ 0.003409309129892759, 0.002771840689806425, 14.492525958465313 ], [ -1.3590651215824303, 2.3670212678123335, 14.492528673788524 ], [ 1.4115457066209354, 2.3889801844737786, 14.36099861315416 ], [ -0.5356984454784772, 1.2667994808596617, 16.416209603320475 ], [ 0.6216257335082562, 1.933745288135579, 16.7321185494893 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Rh6S", "chemical_formula_reduced": "HIr6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg1Mw==", "lattice_vectors": [ [ 5.46780861306013, 0, 0 ], [ -2.7263418070652397, 4.7308866652098125, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "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": [ "Ir", "Rh", "Ir", "Rh", "Rh", "Rh", "Ir", "Ir", "Ir", "Rh", "Rh", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -29371.794979006194 ]
[]
[]
[]
[]
38,655
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.206939
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8334410702530577, 1.8334410702530577 ], [ 1.8334410702530577, 0, 1.8334410702530577 ], [ 1.8334410702530577, 1.8334410702530577, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Fe", "chemical_formula_reduced": "Cu3Fe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU3NA==", "lattice_vectors": [ [ 3.666881740506144, 0, 0 ], [ 0, 3.666881740506144, 0 ], [ 0, 0, 3.666881740506144 ] ], "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": [ "Cu", "Cu", "Cu", "Fe" ], "system_name": "bulk" } ]
[ -19948.51964848763 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2964386082550576, 2.245497541093098, 9.999999292331042 ], [ 1.2964386082550576, 2.245497541093098, 9.999999292331042 ], [ 2.5928772165101153, 0, 9.999999292331042 ], [ 2.5928772165101153, 1.496998394062063, 12.117074642512181 ], [ 1.2964386082550576, 3.7424958351551685, 12.117074642512181 ], [ -1.2964386082550576, 3.7424958351551685, 12.117074642512181 ], [ 0, 1.496998394062063, 12.117074642512181 ], [ 0, 2.9939966881241333, 14.23414999269332 ], [ 1.2964386082550576, 0.7484991470310352, 14.23414999269332 ], [ 3.889315824765173, 0.7484991470310352, 14.23414999269332 ], [ 2.5928772165101153, 2.9939966881241333, 14.23414999269332 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Fe3", "chemical_formula_reduced": "Cu3Fe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Fe" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTk5MA==", "lattice_vectors": [ [ 5.185754633020217, 0, 0 ], [ -2.5928768165101435, 4.4909946821862246, 0 ], [ 0, 0, 24.234149285024362 ] ], "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": [ "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe" ], "system_name": "star" } ]
[ -59841.62680634292 ]
[]
[]
[ { "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": [ [ 5.1857543022797845, 2.9939964562878147, 9.999999281443165 ], [ 3.8893158940247123, 0.7484991151947022, 9.999999281443165 ], [ 2.5928769857696756, 2.9939964562878147, 9.999999281443165 ], [ 1.296438577514604, 0.7484991151947022, 9.999999281443165 ], [ 2.5928771472505763, 1.49699822589841, 12.117074642512181 ], [ 5.185754463760685, 1.49699822589841, 12.117074642512181 ], [ 3.889315555505648, 3.742495566991522, 12.117074642512181 ], [ 6.482192872015757, 3.742495566991522, 12.117074642512181 ], [ -0.006202932227040711, -0.0035803511994846418, 14.214820288726028 ], [ 2.5990881811461213, -0.003580643114138984, 14.21484430476797 ], [ 1.2964437254487453, 2.2526622964640457, 14.214690999539592 ], [ 3.889318748060373, 2.245495167451686, 14.302716481880243 ], [ 3.8893231792872838, 2.2454989713241815, 16.457638023077887 ], [ 3.8893248024282263, 2.2455012796954485, 17.80992519427756 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Fe3S", "chemical_formula_reduced": "Cu9Fe3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Fe", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzY4NQ==", "lattice_vectors": [ [ 5.185754633020217, 0, 0 ], [ 2.5928768165101435, 4.4909946821862246, 0 ], [ 0, 0, 24.234149285024362 ] ], "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": [ "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "Cu", "Cu", "Cu", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -60190.7710262348 ]
[]
[]
[]
[]
38,660
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.516366
[ 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 ], [ 0.02270128758861923, 0.012726009092241777, 14.181683208266962 ], [ 2.516649756691699, 0.02437680823696483, 14.138548511887018 ], [ 1.2796355329375604, 2.167752343738433, 14.139253900486954 ], [ 3.8297526739864667, 2.2105921472707246, 14.17443576050671 ], [ -0.5773531886731892, -0.327761407312663, 16.247075394513946 ], [ 5.533568018696385, 0.266377159445942, 16.9020986061881 ] ], "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-U3lzdGVtOjE5MjM5Mw==", "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" } ]
[ -44508.90848571026 ]
[]
[]
[]
[]
38,663
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.680799
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.851235668993789, 1.851235668993789, 0 ], [ 1.851235668993789, 0, 1.8127027717206428 ], [ 0, 1.851235668993789, 1.8127027717206428 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co2Ru2", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk0Mw==", "lattice_vectors": [ [ 3.70247173798755, 0, 0 ], [ 0, 3.70247173798755, 0 ], [ 0, 0, 3.6254057434412714 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -13461.060947355287 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.859227126894457, 2.2593324401140453, 9.999999292331042 ], [ 2.5909614166456905, 0, 9.999999292331042 ], [ 1.2682657102487662, 2.2593324401140453, 9.999999292331042 ], [ 5.181922733291388, 3.0336866853153954, 12.122488042129092 ], [ 1.322695606396931, 0.7743543452013428, 12.122488042129092 ], [ 2.5909614166456905, 3.0336866853153954, 12.122488042129092 ], [ 3.9136570230426218, 0.7743543452013428, 12.122488042129092 ], [ 2.6150807149388426, 1.530964191658409, 14.168840697315055 ], [ 6.474268341836095, 3.790272331774174, 14.168849097314462 ], [ 5.219769830613067, 1.538987291090639, 14.20586189469518 ], [ 3.897063224216913, 3.798339531203283, 14.205861994695175 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co6Ru6", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM0OA==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru" ], "system_name": "star" } ]
[ -40377.00409082111 ]
[]
[]
[ { "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": [ [ 1.213835862532193, 0.7106237748058429, 9.999999394261826 ], [ 2.482101772780945, 2.969956114919895, 9.999999394261826 ], [ 3.8047971791778905, 0.7106237748058429, 9.999999394261826 ], [ 5.073063089426642, 2.969956114919895, 9.999999394261826 ], [ 2.536531540854094, 1.4849780552006153, 12.122488142129084 ], [ 5.127492857499792, 1.4849780552006153, 12.122488142129084 ], [ 3.8047974511028464, 3.7443103953146677, 12.122488142129084 ], [ 6.395758767748545, 3.7443103953146677, 12.122488142129084 ], [ 2.590929388195985, -0.000041296076512604655, 14.15945901560248 ], [ -0.00720906508411881, 0.02918862628979638, 14.192719874237662 ], [ 6.460325486143594, 2.2653231902657636, 14.216201400463703 ], [ 3.8810554230552556, 2.238693885945537, 14.19262839794214 ], [ 2.715049206863985, 3.106300468403238, 15.91295098323683 ], [ 2.7350681640787506, 3.1180449749602657, 17.288338278602346 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCo6Ru6S", "chemical_formula_reduced": "Co6HRu6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ru", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTMxOQ==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "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": [ "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Ru", "Co", "Ru", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -40726.62217084007 ]
[]
[]
[]
[]
38,676
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.989301
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9305160633833613, 1.9305160633833613, 0 ], [ 1.9305160633833613, 0, 1.935817163008219 ], [ 0, 1.9305160633833613, 1.935817163008219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Rh2", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0NQ==", "lattice_vectors": [ [ 3.8610317267667504, 0, 0 ], [ 0, 3.8610317267667504, 0 ], [ 0, 0, 3.8716347260164095 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -9676.338635115102 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7301204067978397, 0, 9.999999292331042 ], [ 1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ -1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ 2.7301204067978397, 1.5733289886603836, 12.231185834436886 ], [ 0, 1.5733289886603836, 12.231185834436886 ], [ -1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 0, 3.1500373770816177, 14.428422978945223 ], [ 2.7301199067978756, 3.1500378770815822, 14.428430378944698 ], [ 4.095177010197014, 0.7688251455926272, 14.389395481707078 ], [ 1.3650624033987644, 0.7688242455926909, 14.389396781706985 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Rh6", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUzMA==", "lattice_vectors": [ [ 5.460240613595694, 0, 0 ], [ -2.7301208067978116, 4.737443664745794, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir" ], "system_name": "star" } ]
[ -29021.69912545498 ]
[]
[]
[ { "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": [ [ -1.3707331895310362, 3.9365947986400243, 9.99999914590152 ], [ 1.363171116999029, 3.9365947986400243, 9.99999914590152 ], [ -0.0075622859984163515, 1.571151466035118, 9.99999914590152 ], [ 2.7263420205316486, 1.571151466035118, 9.99999914590152 ], [ 1.3631710102658243, 0.785575733017559, 12.2311856344369 ], [ 1.0673320449683388e-7, 3.151019065622465, 12.2311856344369 ], [ 2.7339044132632697, 3.151019065622465, 12.2311856344369 ], [ 4.097075316795889, 0.785575733017559, 12.2311856344369 ], [ 2.7482093440169195, 0.03681026273835779, 14.429702772916926 ], [ 0.029891566447257482, 0.029855868802272693, 14.414730749818412 ], [ -1.3266361526164667, 2.39292493970183, 14.47163675684294 ], [ 1.3386323488321508, 2.4261157287865758, 14.367715955842224 ], [ 2.870171557359612, 1.548269132336378, 16.268763418830847 ], [ 3.4553023723429614, 0.7959433244868797, 17.26207302409943 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Rh6S", "chemical_formula_reduced": "HIr6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg1MQ==", "lattice_vectors": [ [ 5.46780861306013, 0, 0 ], [ -2.7263418070652397, 4.7308866652098125, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "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": [ "Ir", "Rh", "Ir", "Rh", "Rh", "Rh", "Ir", "Ir", "Ir", "Rh", "Rh", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -29371.625707327494 ]
[]
[]
[]
[]
38,678
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.935671
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.851235668993789, 1.851235668993789, 0 ], [ 1.851235668993789, 0, 1.8127027717206428 ], [ 0, 1.851235668993789, 1.8127027717206428 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co2Ru2", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk0Mw==", "lattice_vectors": [ [ 3.70247173798755, 0, 0 ], [ 0, 3.70247173798755, 0 ], [ 0, 0, 3.6254057434412714 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -13461.060947355287 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.859227126894457, 2.2593324401140453, 9.999999292331042 ], [ 2.5909614166456905, 0, 9.999999292331042 ], [ 1.2682657102487662, 2.2593324401140453, 9.999999292331042 ], [ 5.181922733291388, 3.0336866853153954, 12.122488042129092 ], [ 1.322695606396931, 0.7743543452013428, 12.122488042129092 ], [ 2.5909614166456905, 3.0336866853153954, 12.122488042129092 ], [ 3.9136570230426218, 0.7743543452013428, 12.122488042129092 ], [ 2.6150807149388426, 1.530964191658409, 14.168840697315055 ], [ 6.474268341836095, 3.790272331774174, 14.168849097314462 ], [ 5.219769830613067, 1.538987291090639, 14.20586189469518 ], [ 3.897063224216913, 3.798339531203283, 14.205861994695175 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co6Ru6", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM0OA==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru" ], "system_name": "star" } ]
[ -40377.00409082111 ]
[]
[]
[ { "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": [ [ 1.213835862532193, 0.7106237748058429, 9.999999394261826 ], [ 2.482101772780945, 2.969956114919895, 9.999999394261826 ], [ 3.8047971791778905, 0.7106237748058429, 9.999999394261826 ], [ 5.073063089426642, 2.969956114919895, 9.999999394261826 ], [ 2.536531540854094, 1.4849780552006153, 12.122488142129084 ], [ 5.127492857499792, 1.4849780552006153, 12.122488142129084 ], [ 3.8047974511028464, 3.7443103953146677, 12.122488142129084 ], [ 6.395758767748545, 3.7443103953146677, 12.122488142129084 ], [ 2.569145943694961, -0.012980790620214679, 14.141007594606133 ], [ -0.04928540890379936, -0.0802799974949834, 14.193912411886155 ], [ 6.4130532038671575, 2.237485509155415, 14.264041199748181 ], [ 3.7649044047687794, 2.255996801925713, 14.19363403106846 ], [ 4.926989372983722, 1.3672380292746722, 15.944976293635586 ], [ 5.733964106969545, 1.8404595529416417, 16.97713994590765 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCo6Ru6S", "chemical_formula_reduced": "Co6HRu6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ru", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTMyMQ==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "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": [ "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Ru", "Co", "Ru", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -40726.87704232139 ]
[]
[]
[]
[]
38,699
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.932929
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9305160633833613, 1.9305160633833613, 0 ], [ 1.9305160633833613, 0, 1.935817163008219 ], [ 0, 1.9305160633833613, 1.935817163008219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Rh2", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0NQ==", "lattice_vectors": [ [ 3.8610317267667504, 0, 0 ], [ 0, 3.8610317267667504, 0 ], [ 0, 0, 3.8716347260164095 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -9676.338635115102 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7301204067978397, 0, 9.999999292331042 ], [ 1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ -1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ 2.7301204067978397, 1.5733289886603836, 12.231185834436886 ], [ 0, 1.5733289886603836, 12.231185834436886 ], [ -1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 0, 3.1500373770816177, 14.428422978945223 ], [ 2.7301199067978756, 3.1500378770815822, 14.428430378944698 ], [ 4.095177010197014, 0.7688251455926272, 14.389395481707078 ], [ 1.3650624033987644, 0.7688242455926909, 14.389396781706985 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Rh6", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUzMA==", "lattice_vectors": [ [ 5.460240613595694, 0, 0 ], [ -2.7301208067978116, 4.737443664745794, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir" ], "system_name": "star" } ]
[ -29021.69912545498 ]
[]
[]
[ { "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": [ [ -1.3707331895310362, 3.9365947986400243, 9.99999914590152 ], [ 1.363171116999029, 3.9365947986400243, 9.99999914590152 ], [ -0.0075622859984163515, 1.571151466035118, 9.99999914590152 ], [ 2.7263420205316486, 1.571151466035118, 9.99999914590152 ], [ 1.3631710102658243, 0.785575733017559, 12.2311856344369 ], [ 1.0673320449683388e-7, 3.151019065622465, 12.2311856344369 ], [ 2.7339044132632697, 3.151019065622465, 12.2311856344369 ], [ 4.097075316795889, 0.785575733017559, 12.2311856344369 ], [ 2.7432025224404852, 0.005340863537388639, 14.36493142858306 ], [ 0.003296420748968517, -0.033832718365461374, 14.45755550653181 ], [ -1.3907933940164379, 2.3852812177315306, 14.457538896581719 ], [ 1.3597643477785377, 2.3591259005185385, 14.42388158473793 ], [ 0.03556602747122861, 1.5959927510915282, 16.285289536376077 ], [ 0.898046212212708, 2.092981256222543, 17.232074206653127 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Rh6S", "chemical_formula_reduced": "HIr6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg0Mw==", "lattice_vectors": [ [ 5.46780861306013, 0, 0 ], [ -2.7263418070652397, 4.7308866652098125, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "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": [ "Ir", "Rh", "Ir", "Rh", "Rh", "Rh", "Ir", "Ir", "Ir", "Rh", "Rh", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -29371.569335000167 ]
[]
[]
[]
[]
38,701
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.898746
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9305160633833613, 1.9305160633833613, 0 ], [ 1.9305160633833613, 0, 1.935817163008219 ], [ 0, 1.9305160633833613, 1.935817163008219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Rh2", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0NQ==", "lattice_vectors": [ [ 3.8610317267667504, 0, 0 ], [ 0, 3.8610317267667504, 0 ], [ 0, 0, 3.8716347260164095 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -9676.338635115102 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7301204067978397, 0, 9.999999292331042 ], [ 1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ -1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ 2.7301204067978397, 1.5733289886603836, 12.231185834436886 ], [ 0, 1.5733289886603836, 12.231185834436886 ], [ -1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 0, 3.1500373770816177, 14.428422978945223 ], [ 2.7301199067978756, 3.1500378770815822, 14.428430378944698 ], [ 4.095177010197014, 0.7688251455926272, 14.389395481707078 ], [ 1.3650624033987644, 0.7688242455926909, 14.389396781706985 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Rh6", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUzMA==", "lattice_vectors": [ [ 5.460240613595694, 0, 0 ], [ -2.7301208067978116, 4.737443664745794, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir" ], "system_name": "star" } ]
[ -29021.69912545498 ]
[]
[]
[ { "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": [ [ -1.3707331895310362, 3.9365947986400243, 9.99999914590152 ], [ 1.363171116999029, 3.9365947986400243, 9.99999914590152 ], [ -0.0075622859984163515, 1.571151466035118, 9.99999914590152 ], [ 2.7263420205316486, 1.571151466035118, 9.99999914590152 ], [ 1.3631710102658243, 0.785575733017559, 12.2311856344369 ], [ 1.0673320449683388e-7, 3.151019065622465, 12.2311856344369 ], [ 2.7339044132632697, 3.151019065622465, 12.2311856344369 ], [ 4.097075316795889, 0.785575733017559, 12.2311856344369 ], [ 2.771954161587512, 0.021926065384441303, 14.450513670488867 ], [ 0.051341340904857424, 0.0034111112122162312, 14.481254089182555 ], [ -1.3344764449448687, 2.4081537726875335, 14.481251985418625 ], [ 1.3906537207656744, 2.376927787067263, 14.339926359607587 ], [ 4.074369036312846, 0.7724925652935413, 16.26414710028633 ], [ 3.281270310448417, 0.3154406252740815, 17.296985867148592 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Rh6S", "chemical_formula_reduced": "HIr6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg0NQ==", "lattice_vectors": [ [ 5.46780861306013, 0, 0 ], [ -2.7263418070652397, 4.7308866652098125, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "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": [ "Ir", "Rh", "Ir", "Rh", "Rh", "Rh", "Ir", "Ir", "Ir", "Rh", "Rh", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -29371.535151923697 ]
[]
[]
[]
[]
38,724
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.09131
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.851235668993789, 1.851235668993789, 0 ], [ 1.851235668993789, 0, 1.8127027717206428 ], [ 0, 1.851235668993789, 1.8127027717206428 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co2Ru2", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk0Mw==", "lattice_vectors": [ [ 3.70247173798755, 0, 0 ], [ 0, 3.70247173798755, 0 ], [ 0, 0, 3.6254057434412714 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -13461.060947355287 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.859227126894457, 2.2593324401140453, 9.999999292331042 ], [ 2.5909614166456905, 0, 9.999999292331042 ], [ 1.2682657102487662, 2.2593324401140453, 9.999999292331042 ], [ 5.181922733291388, 3.0336866853153954, 12.122488042129092 ], [ 1.322695606396931, 0.7743543452013428, 12.122488042129092 ], [ 2.5909614166456905, 3.0336866853153954, 12.122488042129092 ], [ 3.9136570230426218, 0.7743543452013428, 12.122488042129092 ], [ 2.6150807149388426, 1.530964191658409, 14.168840697315055 ], [ 6.474268341836095, 3.790272331774174, 14.168849097314462 ], [ 5.219769830613067, 1.538987291090639, 14.20586189469518 ], [ 3.897063224216913, 3.798339531203283, 14.205861994695175 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co6Ru6", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM0OA==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru" ], "system_name": "star" } ]
[ -40377.00409082111 ]
[]
[]
[ { "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": [ [ 1.213835862532193, 0.7106237748058429, 9.999999394261826 ], [ 2.482101772780945, 2.969956114919895, 9.999999394261826 ], [ 3.8047971791778905, 0.7106237748058429, 9.999999394261826 ], [ 5.073063089426642, 2.969956114919895, 9.999999394261826 ], [ 2.536531540854094, 1.4849780552006153, 12.122488142129084 ], [ 5.127492857499792, 1.4849780552006153, 12.122488142129084 ], [ 3.8047974511028464, 3.7443103953146677, 12.122488142129084 ], [ 6.395758767748545, 3.7443103953146677, 12.122488142129084 ], [ 2.6275758030476624, -0.038983356149293706, 14.249216293814479 ], [ -0.004417198231254572, 0.0024209649757258116, 14.122344878641465 ], [ 6.401031098661105, 2.3064989528125928, 14.200461707329822 ], [ 3.8429907016279974, 2.267290915099404, 14.189102814715763 ], [ 2.762986169037315, 1.575137118912688, 15.95941776526935 ], [ 3.360277485559856, 1.2295570005549417, 17.15202659701353 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCo6Ru6S", "chemical_formula_reduced": "Co6HRu6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ru", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTMyMw==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "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": [ "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Ru", "Co", "Ru", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -40727.032682049175 ]
[]
[]
[]
[]
38,746
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.590059
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9452052623438523, 1.9452052623438523, 0 ], [ 1.9452052623438523, 0, 1.9820871597338348 ], [ 0, 1.9452052623438523, 1.9820871597338348 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pt2", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE3MQ==", "lattice_vectors": [ [ 3.89041072468769, 0, 0 ], [ 0, 3.89041072468769, 0 ], [ 0, 0, 3.964174719467641 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -11215.765627554696 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.750935605324813, 0, 9.999999292331042 ], [ 1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ -1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ 2.750935605324813, 1.568366889011536, 12.26005943239359 ], [ 0, 1.568366889011536, 12.26005943239359 ], [ -1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 0.0000066999995258617985, 3.0873719815162532, 14.419426679581862 ], [ 2.75095090532373, 3.0873793815157295, 14.419436179581192 ], [ 4.126395807987757, 0.7627774460206042, 14.52305057224872 ], [ 1.3754589026630362, 0.7627801460204131, 14.523050272248742 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pt6", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc1Ng==", "lattice_vectors": [ [ 5.501871610649597, 0, 0 ], [ -2.7509358053247985, 4.8251766585372025, 0 ], [ 0, 0, 24.52011926478715 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt" ], "system_name": "star" } ]
[ -33640.80668270896 ]
[]
[]
[ { "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": [ [ -1.4146469688605063, 3.9433955477794624, 9.999999438279687 ], [ -0.05215656527972956, 1.55356971690003, 9.999999438279687 ], [ 2.724981238190835, 1.55356971690003, 9.999999438279687 ], [ 1.3624908346100586, 3.9433955477794624, 9.999999438279687 ], [ 1.3624906190954176, 0.776784858450015, 12.260059632393576 ], [ 4.139628422565982, 0.776784858450015, 12.260059632393576 ], [ 2.155146408000519e-7, 3.1666106893294477, 12.260059632393576 ], [ 2.7771380189852053, 3.1666106893294477, 12.260059632393576 ], [ 0.04002809075810807, -0.05448267573418989, 14.492190331779625 ], [ 2.741925765102191, -0.02003876606635063, 14.507359384801234 ], [ -1.388975735368678, 2.4520168707125176, 14.49219476992121 ], [ 1.395229590332792, 2.3787775609109403, 14.455289611976138 ], [ -0.7026436351824186, 1.1824140450901386, 16.39255418110623 ], [ 0.4138751772077873, 1.819284036174543, 16.87729337513646 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pt6S", "chemical_formula_reduced": "HOs6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzk0OQ==", "lattice_vectors": [ [ 5.554275606941129, 0, 0 ], [ -2.7249808071615536, 4.779651661758865, 0 ], [ 0, 0, 24.52011926478715 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Pt", "Os", "Pt", "Os", "Pt", "Os", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33991.33402295637 ]
[]
[]
[]
[]
38,753
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.656221
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.851235668993789, 1.851235668993789, 0 ], [ 1.851235668993789, 0, 1.8127027717206428 ], [ 0, 1.851235668993789, 1.8127027717206428 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co2Ru2", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk0Mw==", "lattice_vectors": [ [ 3.70247173798755, 0, 0 ], [ 0, 3.70247173798755, 0 ], [ 0, 0, 3.6254057434412714 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -13461.060947355287 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.859227126894457, 2.2593324401140453, 9.999999292331042 ], [ 2.5909614166456905, 0, 9.999999292331042 ], [ 1.2682657102487662, 2.2593324401140453, 9.999999292331042 ], [ 5.181922733291388, 3.0336866853153954, 12.122488042129092 ], [ 1.322695606396931, 0.7743543452013428, 12.122488042129092 ], [ 2.5909614166456905, 3.0336866853153954, 12.122488042129092 ], [ 3.9136570230426218, 0.7743543452013428, 12.122488042129092 ], [ 2.6150807149388426, 1.530964191658409, 14.168840697315055 ], [ 6.474268341836095, 3.790272331774174, 14.168849097314462 ], [ 5.219769830613067, 1.538987291090639, 14.20586189469518 ], [ 3.897063224216913, 3.798339531203283, 14.205861994695175 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co6Ru6", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM0OA==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru" ], "system_name": "star" } ]
[ -40377.00409082111 ]
[]
[]
[ { "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": [ [ 1.213835862532193, 0.7106237748058429, 9.999999394261826 ], [ 2.482101772780945, 2.969956114919895, 9.999999394261826 ], [ 3.8047971791778905, 0.7106237748058429, 9.999999394261826 ], [ 5.073063089426642, 2.969956114919895, 9.999999394261826 ], [ 2.536531540854094, 1.4849780552006153, 12.122488142129084 ], [ 5.127492857499792, 1.4849780552006153, 12.122488142129084 ], [ 3.8047974511028464, 3.7443103953146677, 12.122488142129084 ], [ 6.395758767748545, 3.7443103953146677, 12.122488142129084 ], [ 2.523830662747256, -0.11150782485633182, 14.248569753031907 ], [ -0.0896974027893558, -0.06068965663637609, 14.212268210696037 ], [ 6.319644355824767, 2.2533589229706776, 14.24919886167653 ], [ 3.7044541322553712, 2.1767795491768727, 14.125887433351242 ], [ 1.120754454167444, 0.656782217753658, 15.99530054837484 ], [ -0.20415633431018396, -0.11887285516127645, 15.850778814711862 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCo6Ru6S", "chemical_formula_reduced": "Co6HRu6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ru", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTMyNQ==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "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": [ "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Ru", "Co", "Ru", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -40727.59759282725 ]
[]
[]
[]
[]
38,769
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.267134
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.851235668993789, 1.851235668993789, 0 ], [ 1.851235668993789, 0, 1.8127027717206428 ], [ 0, 1.851235668993789, 1.8127027717206428 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co2Ru2", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk0Mw==", "lattice_vectors": [ [ 3.70247173798755, 0, 0 ], [ 0, 3.70247173798755, 0 ], [ 0, 0, 3.6254057434412714 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -13461.060947355287 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.859227126894457, 2.2593324401140453, 9.999999292331042 ], [ 2.5909614166456905, 0, 9.999999292331042 ], [ 1.2682657102487662, 2.2593324401140453, 9.999999292331042 ], [ 5.181922733291388, 3.0336866853153954, 12.122488042129092 ], [ 1.322695606396931, 0.7743543452013428, 12.122488042129092 ], [ 2.5909614166456905, 3.0336866853153954, 12.122488042129092 ], [ 3.9136570230426218, 0.7743543452013428, 12.122488042129092 ], [ 2.6150807149388426, 1.530964191658409, 14.168840697315055 ], [ 6.474268341836095, 3.790272331774174, 14.168849097314462 ], [ 5.219769830613067, 1.538987291090639, 14.20586189469518 ], [ 3.897063224216913, 3.798339531203283, 14.205861994695175 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co6Ru6", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM0OA==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru" ], "system_name": "star" } ]
[ -40377.00409082111 ]
[]
[]
[ { "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": [ [ 1.213835862532193, 0.7106237748058429, 9.999999394261826 ], [ 2.482101772780945, 2.969956114919895, 9.999999394261826 ], [ 3.8047971791778905, 0.7106237748058429, 9.999999394261826 ], [ 5.073063089426642, 2.969956114919895, 9.999999394261826 ], [ 2.536531540854094, 1.4849780552006153, 12.122488142129084 ], [ 5.127492857499792, 1.4849780552006153, 12.122488142129084 ], [ 3.8047974511028464, 3.7443103953146677, 12.122488142129084 ], [ 6.395758767748545, 3.7443103953146677, 12.122488142129084 ], [ 2.60310163441059, 0.007067431049104809, 14.258966314047289 ], [ -0.021280667073527146, -0.019684012777428424, 14.146012969960017 ], [ 6.4505658878527035, 2.2595610478081776, 14.175418416711452 ], [ 3.831593195272085, 2.250382234537919, 14.14601915242897 ], [ 2.594152319290515, 0.0019328226676501301, 16.57887050865841 ], [ 2.5835743057582565, -0.0043588485478177974, 17.929368396270032 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCo6Ru6S", "chemical_formula_reduced": "Co6HRu6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ru", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTMzMQ==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "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": [ "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Ru", "Co", "Ru", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -40725.674237384694 ]
[]
[]
[]
[]
38,791
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.544639
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9452052623438523, 1.9452052623438523, 0 ], [ 1.9452052623438523, 0, 1.9820871597338348 ], [ 0, 1.9452052623438523, 1.9820871597338348 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pt2", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE3MQ==", "lattice_vectors": [ [ 3.89041072468769, 0, 0 ], [ 0, 3.89041072468769, 0 ], [ 0, 0, 3.964174719467641 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -11215.765627554696 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.750935605324813, 0, 9.999999292331042 ], [ 1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ -1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ 2.750935605324813, 1.568366889011536, 12.26005943239359 ], [ 0, 1.568366889011536, 12.26005943239359 ], [ -1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 0.0000066999995258617985, 3.0873719815162532, 14.419426679581862 ], [ 2.75095090532373, 3.0873793815157295, 14.419436179581192 ], [ 4.126395807987757, 0.7627774460206042, 14.52305057224872 ], [ 1.3754589026630362, 0.7627801460204131, 14.523050272248742 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pt6", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc1Ng==", "lattice_vectors": [ [ 5.501871610649597, 0, 0 ], [ -2.7509358053247985, 4.8251766585372025, 0 ], [ 0, 0, 24.52011926478715 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt" ], "system_name": "star" } ]
[ -33640.80668270896 ]
[]
[]
[ { "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": [ [ -1.4146469688605063, 3.9433955477794624, 9.999999438279687 ], [ -0.05215656527972956, 1.55356971690003, 9.999999438279687 ], [ 2.724981238190835, 1.55356971690003, 9.999999438279687 ], [ 1.3624908346100586, 3.9433955477794624, 9.999999438279687 ], [ 1.3624906190954176, 0.776784858450015, 12.260059632393576 ], [ 4.139628422565982, 0.776784858450015, 12.260059632393576 ], [ 2.155146408000519e-7, 3.1666106893294477, 12.260059632393576 ], [ 2.7771380189852053, 3.1666106893294477, 12.260059632393576 ], [ 0.022058214911587493, 0.012999739606516717, 14.389867677926715 ], [ 2.7557624010172357, -0.02918667521203745, 14.576479761999725 ], [ -1.3147163761210818, 2.4161703005697603, 14.383666196482979 ], [ 1.3796979128470643, 2.386017872841206, 14.576550527063922 ], [ 2.307713808885297, 1.315229562012292, 16.566357690478895 ], [ 3.487122238687122, 1.987918496852849, 16.771222870094164 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pt6S", "chemical_formula_reduced": "HOs6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzk1MQ==", "lattice_vectors": [ [ 5.554275606941129, 0, 0 ], [ -2.7249808071615536, 4.779651661758865, 0 ], [ 0, 0, 24.52011926478715 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Pt", "Os", "Pt", "Os", "Pt", "Os", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33990.28860267744 ]
[]
[]
[]
[]
38,821
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.650666
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9305160633833613, 1.9305160633833613, 0 ], [ 1.9305160633833613, 0, 1.935817163008219 ], [ 0, 1.9305160633833613, 1.935817163008219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Rh2", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0NQ==", "lattice_vectors": [ [ 3.8610317267667504, 0, 0 ], [ 0, 3.8610317267667504, 0 ], [ 0, 0, 3.8716347260164095 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -9676.338635115102 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7301204067978397, 0, 9.999999292331042 ], [ 1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ -1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ 2.7301204067978397, 1.5733289886603836, 12.231185834436886 ], [ 0, 1.5733289886603836, 12.231185834436886 ], [ -1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 0, 3.1500373770816177, 14.428422978945223 ], [ 2.7301199067978756, 3.1500378770815822, 14.428430378944698 ], [ 4.095177010197014, 0.7688251455926272, 14.389395481707078 ], [ 1.3650624033987644, 0.7688242455926909, 14.389396781706985 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Rh6", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUzMA==", "lattice_vectors": [ [ 5.460240613595694, 0, 0 ], [ -2.7301208067978116, 4.737443664745794, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir" ], "system_name": "star" } ]
[ -29021.69912545498 ]
[]
[]
[ { "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": [ [ -1.3707331895310362, 3.9365947986400243, 9.99999914590152 ], [ 1.363171116999029, 3.9365947986400243, 9.99999914590152 ], [ -0.0075622859984163515, 1.571151466035118, 9.99999914590152 ], [ 2.7263420205316486, 1.571151466035118, 9.99999914590152 ], [ 1.3631710102658243, 0.785575733017559, 12.2311856344369 ], [ 1.0673320449683388e-7, 3.151019065622465, 12.2311856344369 ], [ 2.7339044132632697, 3.151019065622465, 12.2311856344369 ], [ 4.097075316795889, 0.785575733017559, 12.2311856344369 ], [ 2.728824959300572, 0.01080766800869183, 14.372044278889794 ], [ -0.013585863564173541, -0.0078087069118620124, 14.498498177324525 ], [ -1.375097493870142, 2.3585844978485717, 14.437850357065967 ], [ 1.3775238526292044, 2.3556059457968157, 14.372126081059317 ], [ -0.3548852626904118, -0.20455415805541516, 16.763640027235233 ], [ 0.7310574885288532, 0.42169723391227365, 17.292095618970603 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Rh6S", "chemical_formula_reduced": "HIr6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg1NQ==", "lattice_vectors": [ [ 5.46780861306013, 0, 0 ], [ -2.7263418070652397, 4.7308866652098125, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "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": [ "Ir", "Rh", "Ir", "Rh", "Rh", "Rh", "Ir", "Ir", "Ir", "Rh", "Rh", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -29371.287072675896 ]
[]
[]
[]
[]
38,841
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.876211
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9452052623438523, 1.9452052623438523, 0 ], [ 1.9452052623438523, 0, 1.9820871597338348 ], [ 0, 1.9452052623438523, 1.9820871597338348 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pt2", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE3MQ==", "lattice_vectors": [ [ 3.89041072468769, 0, 0 ], [ 0, 3.89041072468769, 0 ], [ 0, 0, 3.964174719467641 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -11215.765627554696 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.750935605324813, 0, 9.999999292331042 ], [ 1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ -1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ 2.750935605324813, 1.568366889011536, 12.26005943239359 ], [ 0, 1.568366889011536, 12.26005943239359 ], [ -1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 0.0000066999995258617985, 3.0873719815162532, 14.419426679581862 ], [ 2.75095090532373, 3.0873793815157295, 14.419436179581192 ], [ 4.126395807987757, 0.7627774460206042, 14.52305057224872 ], [ 1.3754589026630362, 0.7627801460204131, 14.523050272248742 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pt6", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc1Ng==", "lattice_vectors": [ [ 5.501871610649597, 0, 0 ], [ -2.7509358053247985, 4.8251766585372025, 0 ], [ 0, 0, 24.52011926478715 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt" ], "system_name": "star" } ]
[ -33640.80668270896 ]
[]
[]
[ { "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": [ [ -1.4146469688605063, 3.9433955477794624, 9.999999438279687 ], [ -0.05215656527972956, 1.55356971690003, 9.999999438279687 ], [ 2.724981238190835, 1.55356971690003, 9.999999438279687 ], [ 1.3624908346100586, 3.9433955477794624, 9.999999438279687 ], [ 1.3624906190954176, 0.776784858450015, 12.260059632393576 ], [ 4.139628422565982, 0.776784858450015, 12.260059632393576 ], [ 2.155146408000519e-7, 3.1666106893294477, 12.260059632393576 ], [ 2.7771380189852053, 3.1666106893294477, 12.260059632393576 ], [ 0.09570348271717213, -0.05378461238864167, 14.47190302262304 ], [ 2.823432074505971, 0.026366083275142, 14.511444534751226 ], [ -1.3599423319571748, 2.4994892552526635, 14.472005614802045 ], [ 1.4819019133099074, 2.428176164189382, 14.568420857001561 ], [ -0.048490609615268965, 1.5554268170956447, 16.117445529269787 ], [ 0.07658712280814761, 1.6270069186193588, 17.492925207782754 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pt6S", "chemical_formula_reduced": "HOs6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzk0Mw==", "lattice_vectors": [ [ 5.554275606941129, 0, 0 ], [ -2.7249808071615536, 4.779651661758865, 0 ], [ 0, 0, 24.52011926478715 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Pt", "Os", "Pt", "Os", "Pt", "Os", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33990.62017502253 ]
[]
[]
[]
[]
38,845
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.771583
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9305160633833613, 1.9305160633833613, 0 ], [ 1.9305160633833613, 0, 1.935817163008219 ], [ 0, 1.9305160633833613, 1.935817163008219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Rh2", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA0NQ==", "lattice_vectors": [ [ 3.8610317267667504, 0, 0 ], [ 0, 3.8610317267667504, 0 ], [ 0, 0, 3.8716347260164095 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -9676.338635115102 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7301204067978397, 0, 9.999999292331042 ], [ 1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ -1.3650602033989199, 2.3687217323729044, 9.999999292331042 ], [ 2.7301204067978397, 1.5733289886603836, 12.231185834436886 ], [ 0, 1.5733289886603836, 12.231185834436886 ], [ -1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 1.3650602033989199, 3.9420508210332805, 12.231185834436886 ], [ 0, 3.1500373770816177, 14.428422978945223 ], [ 2.7301199067978756, 3.1500378770815822, 14.428430378944698 ], [ 4.095177010197014, 0.7688251455926272, 14.389395481707078 ], [ 1.3650624033987644, 0.7688242455926909, 14.389396781706985 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Rh6", "chemical_formula_reduced": "IrRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUzMA==", "lattice_vectors": [ [ 5.460240613595694, 0, 0 ], [ -2.7301208067978116, 4.737443664745794, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir", "Rh", "Rh", "Ir", "Ir" ], "system_name": "star" } ]
[ -29021.69912545498 ]
[]
[]
[ { "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": [ [ -1.3707331895310362, 3.9365947986400243, 9.99999914590152 ], [ 1.363171116999029, 3.9365947986400243, 9.99999914590152 ], [ -0.0075622859984163515, 1.571151466035118, 9.99999914590152 ], [ 2.7263420205316486, 1.571151466035118, 9.99999914590152 ], [ 1.3631710102658243, 0.785575733017559, 12.2311856344369 ], [ 1.0673320449683388e-7, 3.151019065622465, 12.2311856344369 ], [ 2.7339044132632697, 3.151019065622465, 12.2311856344369 ], [ 4.097075316795889, 0.785575733017559, 12.2311856344369 ], [ 2.730717854284306, -0.0021664480468061857, 14.46902429790328 ], [ 0.009035192157964453, -0.0024426797883011215, 14.415143552333573 ], [ -1.3607080371181282, 2.373939025762083, 14.415401190027776 ], [ 1.374908967012962, 2.3676278810240934, 14.363780522939601 ], [ 3.2266919678974246, 0.28115847740631195, 16.70107868690891 ], [ 2.1687535472354207, -0.32234820235572775, 17.301120228054373 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HIr6Rh6S", "chemical_formula_reduced": "HIr6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODg1Nw==", "lattice_vectors": [ [ 5.46780861306013, 0, 0 ], [ -2.7263418070652397, 4.7308866652098125, 0 ], [ 0, 0, 24.4623712688738 ] ], "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": [ "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": [ "Ir", "Rh", "Ir", "Rh", "Rh", "Rh", "Ir", "Ir", "Ir", "Rh", "Rh", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -29371.407988909126 ]
[]
[]
[]
[]
38,864
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.028605
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8372440699839312, 1.8372440699839312 ], [ 1.8372440699839312, 0, 1.8372440699839312 ], [ 1.8372440699839312, 1.8372440699839312, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuCo3", "chemical_formula_reduced": "AuCo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Co" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgzMg==", "lattice_vectors": [ [ 3.674487739967891, 0, 0 ], [ 0, 3.674487739967891, 0 ], [ 0, 0, 3.674487739967891 ] ], "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": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Au" ], "system_name": "bulk" } ]
[ -13813.271524895974 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2991278080647513, 2.25015534076348, 9.999999292331042 ], [ 1.2991278080647513, 2.25015534076348, 9.999999292331042 ], [ 2.59825551612951, 0, 9.999999292331042 ], [ 2.59825551612951, 1.500103493842325, 12.121466042201416 ], [ 1.2991278080647513, 3.750258834605805, 12.121466042201416 ], [ -1.2991278080647513, 3.750258834605805, 12.121466042201416 ], [ 0, 1.500103493842325, 12.121466042201416 ], [ -0.00000919999934894456, 3.099411180664277, 14.1842031962279 ], [ 1.3849002019949048, 0.7003508504383409, 14.184497496207072 ], [ 3.8115912302655017, 0.7003536504381427, 14.184352196217356 ], [ 2.5983095161256884, 3.0002445876819888, 14.473201975776352 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Co9", "chemical_formula_reduced": "AuCo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Co" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc2Mw==", "lattice_vectors": [ [ 5.196510632259048, 0, 0 ], [ -2.5982558161294884, 4.50031068152696, 0 ], [ 0, 0, 24.24293228440282 ] ], "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": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Au", "Co", "Co", "Co", "Au", "Co", "Co", "Co", "Au" ], "system_name": "star" } ]
[ -41438.9228094745 ]
[]
[]
[ { "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": [ [ 5.196510968190613, 3.0002071225180766, 9.999999381093257 ], [ 1.299127743996345, 0.7500517817545969, 9.999999381093257 ], [ 3.8973830601258683, 0.7500517817545969, 9.999999381093257 ], [ 2.598255652061089, 3.0002071225180766, 9.999999381093257 ], [ 2.598255480197923, 1.5001035590088831, 12.12146614220141 ], [ 5.196510796327447, 1.5001035590088831, 12.12146614220141 ], [ 3.897383388262668, 3.7502588997723634, 12.12146614220141 ], [ 6.495638704392191, 3.7502588997723634, 12.12146614220141 ], [ 0.10081907079617781, 0.05821849864741827, 14.148876411022082 ], [ 5.245464005738302, 4.56951519009987, 14.277820979888844 ], [ 6.580021510080643, 2.2580113216056192, 14.277846653154134 ], [ 3.990987607273428, 2.3042718737293466, 14.350244315795267 ], [ 1.6864883482588842, 0.9736836008053852, 16.145911134193028 ], [ 2.720212531169664, 1.5706142197527562, 16.801984083049607 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Co9S", "chemical_formula_reduced": "Au3Co9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Co", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTA2OQ==", "lattice_vectors": [ [ 5.196510632259048, 0, 0 ], [ 2.5982558161294884, 4.50031068152696, 0 ], [ 0, 0, 24.24293228440282 ] ], "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": [ "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", "Au", "Co", "Co", "Co", "Co", "Co", "Au", "Co", "Co", "Co", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -41788.888695197755 ]
[]
[]
[]
[]
38,904
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.941328
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8372440699839312, 1.8372440699839312 ], [ 1.8372440699839312, 0, 1.8372440699839312 ], [ 1.8372440699839312, 1.8372440699839312, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuCo3", "chemical_formula_reduced": "AuCo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Co" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgzMg==", "lattice_vectors": [ [ 3.674487739967891, 0, 0 ], [ 0, 3.674487739967891, 0 ], [ 0, 0, 3.674487739967891 ] ], "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": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Au" ], "system_name": "bulk" } ]
[ -13813.271524895974 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2991278080647513, 2.25015534076348, 9.999999292331042 ], [ 1.2991278080647513, 2.25015534076348, 9.999999292331042 ], [ 2.59825551612951, 0, 9.999999292331042 ], [ 2.59825551612951, 1.500103493842325, 12.121466042201416 ], [ 1.2991278080647513, 3.750258834605805, 12.121466042201416 ], [ -1.2991278080647513, 3.750258834605805, 12.121466042201416 ], [ 0, 1.500103493842325, 12.121466042201416 ], [ -0.00000919999934894456, 3.099411180664277, 14.1842031962279 ], [ 1.3849002019949048, 0.7003508504383409, 14.184497496207072 ], [ 3.8115912302655017, 0.7003536504381427, 14.184352196217356 ], [ 2.5983095161256884, 3.0002445876819888, 14.473201975776352 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Co9", "chemical_formula_reduced": "AuCo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Co" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc2Mw==", "lattice_vectors": [ [ 5.196510632259048, 0, 0 ], [ -2.5982558161294884, 4.50031068152696, 0 ], [ 0, 0, 24.24293228440282 ] ], "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": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Au", "Co", "Co", "Co", "Au", "Co", "Co", "Co", "Au" ], "system_name": "star" } ]
[ -41438.9228094745 ]
[]
[]
[ { "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": [ [ 5.196510968190613, 3.0002071225180766, 9.999999381093257 ], [ 1.299127743996345, 0.7500517817545969, 9.999999381093257 ], [ 3.8973830601258683, 0.7500517817545969, 9.999999381093257 ], [ 2.598255652061089, 3.0002071225180766, 9.999999381093257 ], [ 2.598255480197923, 1.5001035590088831, 12.12146614220141 ], [ 5.196510796327447, 1.5001035590088831, 12.12146614220141 ], [ 3.897383388262668, 3.7502588997723634, 12.12146614220141 ], [ 6.495638704392191, 3.7502588997723634, 12.12146614220141 ], [ 0.11682156262704406, 0.06747932347376741, 14.262985420505673 ], [ 5.079691886676463, 4.567753246463081, 14.263024112225601 ], [ 6.49560806339224, 2.115269994876326, 14.262994875249266 ], [ 3.8974242012920253, 2.2502738474446566, 14.351226954569553 ], [ 6.49562632109885, 3.7501823584882916, 15.83317801076927 ], [ 6.495672112765578, 3.7503176918311065, 17.202698735088497 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Co9S", "chemical_formula_reduced": "Au3Co9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Co", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTA3Mw==", "lattice_vectors": [ [ 5.196510632259048, 0, 0 ], [ 2.5982558161294884, 4.50031068152696, 0 ], [ 0, 0, 24.24293228440282 ] ], "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": [ "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", "Au", "Co", "Co", "Co", "Co", "Co", "Au", "Co", "Co", "Co", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -41788.80141822148 ]
[]
[]
[]
[]
38,926
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.553542
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9868781593947904, 1.9868781593947904 ], [ 1.9868781593947904, 0, 1.9868781593947904 ], [ 1.9868781593947904, 1.9868781593947904, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4NQ==", "lattice_vectors": [ [ 3.9737567187895526, 0, 0 ], [ 0, 3.9737567187895526, 0 ], [ 0, 0, 3.9737567187895526 ] ], "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": [ "Pd", "Pd", "Pd", "Pt" ], "system_name": "bulk" } ]
[ -11045.160149810885 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 2.8098700011542084, 0, 9.999999292331042 ], [ 2.8098700011542084, 1.6222791851963299, 12.294248529974134 ], [ 1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ -1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ 0, 1.6222791851963299, 12.294248529974134 ], [ -0.000001199999915079725, 3.2413497706197223, 14.622942265179695 ], [ 1.4021556007737936, 0.8127433424846725, 14.622941765179732 ], [ 4.217584101534644, 0.8127445424845876, 14.622941765179732 ], [ 2.8098696011542366, 3.244558970392617, 14.540261971030723 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Pt3", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgzMw==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ -2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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": [ "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt" ], "system_name": "star" } ]
[ -33130.953265648124 ]
[]
[]
[ { "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": [ [ 1.404934903386981, 0.8111396108871096, 9.999999345279331 ], [ 2.809869803964092, 3.244558438681601, 9.999999345279331 ], [ 5.619739605118315, 3.244558438681601, 9.999999345279331 ], [ 4.214804704541203, 0.8111396108871096, 9.999999345279331 ], [ 7.024674500075687, 4.055698044701873, 12.294248629974126 ], [ 2.809869798344353, 1.6222792169073816, 12.294248629974126 ], [ 5.619739599498575, 1.6222792169073816, 12.294248629974126 ], [ 4.214804698921464, 4.055698044701873, 12.294248629974126 ], [ 2.8584746676566968, -0.028091810362935645, 14.628315199352828 ], [ -0.04860401792179428, -0.02809352348979041, 14.628318272914983 ], [ 1.404935254620706, 2.4895728386800657, 14.628284611262236 ], [ 4.2148036620795075, 2.433458064239671, 14.510799738637319 ], [ 1.4049361706382613, 0.8111542649352905, 16.251807933337265 ], [ 1.404936077912558, 0.8111520991925338, 17.617416975240815 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Pt3S", "chemical_formula_reduced": "HPd9Pt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDcxNw==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ 2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33480.444088909295 ]
[]
[]
[]
[]
38,996
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.901506
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9452052623438523, 1.9452052623438523, 0 ], [ 1.9452052623438523, 0, 1.9820871597338348 ], [ 0, 1.9452052623438523, 1.9820871597338348 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pt2", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE3MQ==", "lattice_vectors": [ [ 3.89041072468769, 0, 0 ], [ 0, 3.89041072468769, 0 ], [ 0, 0, 3.964174719467641 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -11215.765627554696 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.750935605324813, 0, 9.999999292331042 ], [ 1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ -1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ 2.750935605324813, 1.568366889011536, 12.26005943239359 ], [ 0, 1.568366889011536, 12.26005943239359 ], [ -1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 0.0000066999995258617985, 3.0873719815162532, 14.419426679581862 ], [ 2.75095090532373, 3.0873793815157295, 14.419436179581192 ], [ 4.126395807987757, 0.7627774460206042, 14.52305057224872 ], [ 1.3754589026630362, 0.7627801460204131, 14.523050272248742 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pt6", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc1Ng==", "lattice_vectors": [ [ 5.501871610649597, 0, 0 ], [ -2.7509358053247985, 4.8251766585372025, 0 ], [ 0, 0, 24.52011926478715 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt" ], "system_name": "star" } ]
[ -33640.80668270896 ]
[]
[]
[ { "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": [ [ -1.4146469688605063, 3.9433955477794624, 9.999999438279687 ], [ -0.05215656527972956, 1.55356971690003, 9.999999438279687 ], [ 2.724981238190835, 1.55356971690003, 9.999999438279687 ], [ 1.3624908346100586, 3.9433955477794624, 9.999999438279687 ], [ 1.3624906190954176, 0.776784858450015, 12.260059632393576 ], [ 4.139628422565982, 0.776784858450015, 12.260059632393576 ], [ 2.155146408000519e-7, 3.1666106893294477, 12.260059632393576 ], [ 2.7771380189852053, 3.1666106893294477, 12.260059632393576 ], [ 0.020853504536958112, 0.012099669063135919, 14.403385423516434 ], [ 2.7107235743271514, -0.03334056531893552, 14.493212698152368 ], [ -1.4180671448833122, 2.3583628609024374, 14.549014236968613 ], [ 1.3516082477388962, 2.349943370670003, 14.493307345812733 ], [ 4.102759671010603, 2.343952101210246, 16.851379703933496 ], [ 5.243558898816216, 3.0046749534719615, 17.182494711142404 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pt6S", "chemical_formula_reduced": "HOs6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzkzOQ==", "lattice_vectors": [ [ 5.554275606941129, 0, 0 ], [ -2.7249808071615536, 4.779651661758865, 0 ], [ 0, 0, 24.52011926478715 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Pt", "Os", "Pt", "Os", "Pt", "Os", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33990.64546909229 ]
[]
[]
[]
[]
39,003
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.390445
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9282990635402515, 1.9282990635402515 ], [ 1.9282990635402515, 0, 1.9282990635402515 ], [ 1.9282990635402515, 1.9282990635402515, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PtRu3", "chemical_formula_reduced": "PtRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg0Ng==", "lattice_vectors": [ [ 3.856597727080531, 0, 0 ], [ 0, 3.856597727080531, 0 ], [ 0, 0, 3.856597727080531 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt" ], "system_name": "bulk" } ]
[ -10854.867678433497 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3635133035083893, 2.3616743328716265, 9.999999292331042 ], [ 1.3635133035083893, 2.3616743328716265, 9.999999292331042 ], [ 2.7270266070167786, 0, 9.999999292331042 ], [ 2.7270266070167786, 1.574449588581082, 12.226607234760898 ], [ 1.3635133035083893, 3.936123921452709, 12.226607234760898 ], [ -1.3635133035083893, 3.936123921452709, 12.226607234760898 ], [ 0, 1.574449588581082, 12.226607234760898 ], [ -0.000022599998400668155, 3.2218564719992027, 14.375528382688408 ], [ 1.426692899037365, 0.7507275468733382, 14.375517382689187 ], [ 4.027340914997565, 0.7507424468722838, 14.375526582688536 ], [ 2.7270161070175214, 3.148894077162525, 14.402409880786088 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Ru9", "chemical_formula_reduced": "PtRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc3Nw==", "lattice_vectors": [ [ 5.454053614033529, 0, 0 ], [ -2.7270268070167645, 4.723348665743253, 0 ], [ 0, 0, 24.453214269521812 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt", "Ru", "Ru", "Ru", "Pt", "Ru", "Ru", "Ru", "Pt" ], "system_name": "star" } ]
[ -32557.702163453032 ]
[]
[]
[ { "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": [ [ 2.727026809743791, 3.1488991120699517, 9.999999242109254 ], [ 5.454053616760556, 3.1488991120699517, 9.999999242109254 ], [ 1.363513406235409, 0.787224779198325, 9.999999242109254 ], [ 4.090540213252173, 0.787224779198325, 9.999999242109254 ], [ 5.454053611306502, 1.5744495536733014, 12.226607134760906 ], [ 2.727026804289738, 1.5744495536733014, 12.226607134760906 ], [ 4.09054020779812, 3.936123886544928, 12.226607134760906 ], [ 6.817567014814884, 3.936123886544928, 12.226607134760906 ], [ 1.363528353069338, 2.3928891682244253, 14.409482581121159 ], [ 4.090556294529255, 2.3616220076151073, 14.391925075462785 ], [ 2.754050630947355, -0.015648477746350725, 14.409457418763676 ], [ -0.027014066628675226, -0.015661296914629554, 14.409468593882597 ], [ 1.3635050042658166, 0.7872069768972039, 16.07544226463442 ], [ 1.3635222199860493, 0.7872156631354003, 17.44703056014868 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPt3Ru9S", "chemical_formula_reduced": "HPt3Ru9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTAwMw==", "lattice_vectors": [ [ 5.454053614033529, 0, 0 ], [ 2.7270268070167645, 4.723348665743253, 0 ], [ 0, 0, 24.453214269521812 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt", "Ru", "Ru", "Ru", "Ru", "Pt", "Ru", "Pt", "Ru", "Ru", "S", "H" ], "system_name": "SHstar" } ]
[ -32908.029889696045 ]
[]
[]
[]
[]
39,019
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.32475
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9868781593947904, 1.9868781593947904 ], [ 1.9868781593947904, 0, 1.9868781593947904 ], [ 1.9868781593947904, 1.9868781593947904, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4NQ==", "lattice_vectors": [ [ 3.9737567187895526, 0, 0 ], [ 0, 3.9737567187895526, 0 ], [ 0, 0, 3.9737567187895526 ] ], "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": [ "Pd", "Pd", "Pd", "Pt" ], "system_name": "bulk" } ]
[ -11045.160149810885 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 2.8098700011542084, 0, 9.999999292331042 ], [ 2.8098700011542084, 1.6222791851963299, 12.294248529974134 ], [ 1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ -1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ 0, 1.6222791851963299, 12.294248529974134 ], [ -0.000001199999915079725, 3.2413497706197223, 14.622942265179695 ], [ 1.4021556007737936, 0.8127433424846725, 14.622941765179732 ], [ 4.217584101534644, 0.8127445424845876, 14.622941765179732 ], [ 2.8098696011542366, 3.244558970392617, 14.540261971030723 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Pt3", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgzMw==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ -2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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": [ "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt" ], "system_name": "star" } ]
[ -33130.953265648124 ]
[]
[]
[ { "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": [ [ 1.404934903386981, 0.8111396108871096, 9.999999345279331 ], [ 2.809869803964092, 3.244558438681601, 9.999999345279331 ], [ 5.619739605118315, 3.244558438681601, 9.999999345279331 ], [ 4.214804704541203, 0.8111396108871096, 9.999999345279331 ], [ 7.024674500075687, 4.055698044701873, 12.294248629974126 ], [ 2.809869798344353, 1.6222792169073816, 12.294248629974126 ], [ 5.619739599498575, 1.6222792169073816, 12.294248629974126 ], [ 4.214804698921464, 4.055698044701873, 12.294248629974126 ], [ 2.789140382887849, 0.011981477817625949, 14.657054554600718 ], [ 0.020742180695010156, 0.012019857699377922, 14.657063553990715 ], [ 1.4049083950752768, 2.4094330028890956, 14.657059054295718 ], [ 4.21483867024736, 2.4333876264982814, 14.498606081549633 ], [ 7.024655249657679, 4.05572196520895, 16.35871906366248 ], [ 7.024674882217979, 4.055690374565727, 17.727212655945088 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Pt3S", "chemical_formula_reduced": "HPd9Pt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDcyMQ==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ 2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33480.215296137976 ]
[]
[]
[]
[]
39,020
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.322223
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9452052623438523, 1.9452052623438523, 0 ], [ 1.9452052623438523, 0, 1.9820871597338348 ], [ 0, 1.9452052623438523, 1.9820871597338348 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pt2", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE3MQ==", "lattice_vectors": [ [ 3.89041072468769, 0, 0 ], [ 0, 3.89041072468769, 0 ], [ 0, 0, 3.964174719467641 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -11215.765627554696 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.750935605324813, 0, 9.999999292331042 ], [ 1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ -1.3754678026624065, 2.4125881292686153, 9.999999292331042 ], [ 2.750935605324813, 1.568366889011536, 12.26005943239359 ], [ 0, 1.568366889011536, 12.26005943239359 ], [ -1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 1.3754678026624065, 3.9809550182801514, 12.26005943239359 ], [ 0.0000066999995258617985, 3.0873719815162532, 14.419426679581862 ], [ 2.75095090532373, 3.0873793815157295, 14.419436179581192 ], [ 4.126395807987757, 0.7627774460206042, 14.52305057224872 ], [ 1.3754589026630362, 0.7627801460204131, 14.523050272248742 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pt6", "chemical_formula_reduced": "OsPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc1Ng==", "lattice_vectors": [ [ 5.501871610649597, 0, 0 ], [ -2.7509358053247985, 4.8251766585372025, 0 ], [ 0, 0, 24.52011926478715 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt", "Os", "Os", "Pt", "Pt" ], "system_name": "star" } ]
[ -33640.80668270896 ]
[]
[]
[ { "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": [ [ -1.4146469688605063, 3.9433955477794624, 9.999999438279687 ], [ -0.05215656527972956, 1.55356971690003, 9.999999438279687 ], [ 2.724981238190835, 1.55356971690003, 9.999999438279687 ], [ 1.3624908346100586, 3.9433955477794624, 9.999999438279687 ], [ 1.3624906190954176, 0.776784858450015, 12.260059632393576 ], [ 4.139628422565982, 0.776784858450015, 12.260059632393576 ], [ 2.155146408000519e-7, 3.1666106893294477, 12.260059632393576 ], [ 2.7771380189852053, 3.1666106893294477, 12.260059632393576 ], [ 0.060570986618297, 0.06774994678317023, 14.414128913772302 ], [ 2.813420219343792, 0.009140658414115932, 14.575253167553623 ], [ -1.266727933713602, 2.391853550300417, 14.410195224599011 ], [ 1.4380133280933902, 2.3904192102942847, 14.504638632367612 ], [ 2.146135171512161, -0.3479372090179941, 16.790468736225215 ], [ 3.179589498387134, 0.2782898074402288, 17.419811385880326 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pt6S", "chemical_formula_reduced": "HOs6Pt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzk1NQ==", "lattice_vectors": [ [ 5.554275606941129, 0, 0 ], [ -2.7249808071615536, 4.779651661758865, 0 ], [ 0, 0, 24.52011926478715 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Os", "Os", "Pt", "Os", "Pt", "Os", "Pt", "Os", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33990.066186349715 ]
[]
[]
[]
[]
39,027
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.372739
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9282990635402515, 1.9282990635402515 ], [ 1.9282990635402515, 0, 1.9282990635402515 ], [ 1.9282990635402515, 1.9282990635402515, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PtRu3", "chemical_formula_reduced": "PtRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg0Ng==", "lattice_vectors": [ [ 3.856597727080531, 0, 0 ], [ 0, 3.856597727080531, 0 ], [ 0, 0, 3.856597727080531 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt" ], "system_name": "bulk" } ]
[ -10854.867678433497 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3635133035083893, 2.3616743328716265, 9.999999292331042 ], [ 1.3635133035083893, 2.3616743328716265, 9.999999292331042 ], [ 2.7270266070167786, 0, 9.999999292331042 ], [ 2.7270266070167786, 1.574449588581082, 12.226607234760898 ], [ 1.3635133035083893, 3.936123921452709, 12.226607234760898 ], [ -1.3635133035083893, 3.936123921452709, 12.226607234760898 ], [ 0, 1.574449588581082, 12.226607234760898 ], [ -0.000022599998400668155, 3.2218564719992027, 14.375528382688408 ], [ 1.426692899037365, 0.7507275468733382, 14.375517382689187 ], [ 4.027340914997565, 0.7507424468722838, 14.375526582688536 ], [ 2.7270161070175214, 3.148894077162525, 14.402409880786088 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Ru9", "chemical_formula_reduced": "PtRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc3Nw==", "lattice_vectors": [ [ 5.454053614033529, 0, 0 ], [ -2.7270268070167645, 4.723348665743253, 0 ], [ 0, 0, 24.453214269521812 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt", "Ru", "Ru", "Ru", "Pt", "Ru", "Ru", "Ru", "Pt" ], "system_name": "star" } ]
[ -32557.702163453032 ]
[]
[]
[ { "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": [ [ 2.727026809743791, 3.1488991120699517, 9.999999242109254 ], [ 5.454053616760556, 3.1488991120699517, 9.999999242109254 ], [ 1.363513406235409, 0.787224779198325, 9.999999242109254 ], [ 4.090540213252173, 0.787224779198325, 9.999999242109254 ], [ 5.454053611306502, 1.5744495536733014, 12.226607134760906 ], [ 2.727026804289738, 1.5744495536733014, 12.226607134760906 ], [ 4.09054020779812, 3.936123886544928, 12.226607134760906 ], [ 6.817567014814884, 3.936123886544928, 12.226607134760906 ], [ 1.3635408946656238, 2.231667906462535, 14.379122301693405 ], [ 4.090522236691461, 2.2870658618825597, 14.364269566065385 ], [ 2.6283746706298468, -0.026114742950778574, 14.446797794845022 ], [ 0.0985364559097644, -0.02614976185778639, 14.446919816384227 ], [ 1.3634065122386274, 4.142936416376796, 16.24410884802916 ], [ 1.3633350286849353, 2.7290035378215673, 16.439858784513824 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPt3Ru9S", "chemical_formula_reduced": "HPt3Ru9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTAxMw==", "lattice_vectors": [ [ 5.454053614033529, 0, 0 ], [ 2.7270268070167645, 4.723348665743253, 0 ], [ 0, 0, 24.453214269521812 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt", "Ru", "Ru", "Ru", "Ru", "Pt", "Ru", "Pt", "Ru", "Ru", "S", "H" ], "system_name": "SHstar" } ]
[ -32908.0121831125 ]
[]
[]
[]
[]
39,041
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.805435
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9868781593947904, 1.9868781593947904 ], [ 1.9868781593947904, 0, 1.9868781593947904 ], [ 1.9868781593947904, 1.9868781593947904, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4NQ==", "lattice_vectors": [ [ 3.9737567187895526, 0, 0 ], [ 0, 3.9737567187895526, 0 ], [ 0, 0, 3.9737567187895526 ] ], "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": [ "Pd", "Pd", "Pd", "Pt" ], "system_name": "bulk" } ]
[ -11045.160149810885 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 2.8098700011542084, 0, 9.999999292331042 ], [ 2.8098700011542084, 1.6222791851963299, 12.294248529974134 ], [ 1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ -1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ 0, 1.6222791851963299, 12.294248529974134 ], [ -0.000001199999915079725, 3.2413497706197223, 14.622942265179695 ], [ 1.4021556007737936, 0.8127433424846725, 14.622941765179732 ], [ 4.217584101534644, 0.8127445424845876, 14.622941765179732 ], [ 2.8098696011542366, 3.244558970392617, 14.540261971030723 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Pt3", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgzMw==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ -2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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": [ "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt" ], "system_name": "star" } ]
[ -33130.953265648124 ]
[]
[]
[ { "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": [ [ 1.404934903386981, 0.8111396108871096, 9.999999345279331 ], [ 2.809869803964092, 3.244558438681601, 9.999999345279331 ], [ 5.619739605118315, 3.244558438681601, 9.999999345279331 ], [ 4.214804704541203, 0.8111396108871096, 9.999999345279331 ], [ 7.024674500075687, 4.055698044701873, 12.294248629974126 ], [ 2.809869798344353, 1.6222792169073816, 12.294248629974126 ], [ 5.619739599498575, 1.6222792169073816, 12.294248629974126 ], [ 4.214804698921464, 4.055698044701873, 12.294248629974126 ], [ 2.7787134786915484, -0.016878051851290578, 14.642888137789374 ], [ 0.03125395981852412, -0.01725021892681347, 14.642922561685536 ], [ 1.4052979301356807, 2.4444359465975, 14.597200472327138 ], [ 4.214480917624277, 2.445129466096584, 14.560897424848616 ], [ 4.214718205509245, 0.9973741082189554, 16.389022886637033 ], [ 4.214821909373995, 2.0530469161405245, 17.2666221546966 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Pt3S", "chemical_formula_reduced": "HPd9Pt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDcxNQ==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ 2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33480.6959810162 ]
[]
[]
[]
[]
39,042
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.927083
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8356942700936056, 1.8356942700936056 ], [ 1.8356942700936056, 0, 1.8356942700936056 ], [ 1.8356942700936056, 1.8356942700936056, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgCo3", "chemical_formula_reduced": "AgCo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Co" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU3NQ==", "lattice_vectors": [ [ 3.671388740187197, 0, 0 ], [ 0, 3.671388740187197, 0 ], [ 0, 0, 3.671388740187197 ] ], "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": [ "Co", "Co", "Co", "Ag" ], "system_name": "bulk" } ]
[ -16260.91588201884 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2980319081423048, 2.24825714089781, 9.999999292331042 ], [ 1.2980319081423048, 2.24825714089781, 9.999999292331042 ], [ 2.5960637162846165, 0, 9.999999292331042 ], [ 2.5960637162846165, 1.4988380939318733, 12.119676442328059 ], [ 1.2980319081423048, 3.747095234829683, 12.119676442328059 ], [ -1.2980319081423048, 3.747095234829683, 12.119676442328059 ], [ 0, 1.4988380939318733, 12.119676442328059 ], [ -0.000009999999292331043, 3.1015543805126087, 14.160904797876656 ], [ 1.388042601772527, 0.6975390506373231, 14.160863997879542 ], [ 3.8040989307957083, 0.6975552506361767, 14.160855997880109 ], [ 2.59604671628582, 2.9976943878624587, 14.578037468357468 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Co9", "chemical_formula_reduced": "AgCo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Co" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTk5MQ==", "lattice_vectors": [ [ 5.192127632569219, 0, 0 ], [ -2.5960638162846097, 4.496514681795591, 0 ], [ 0, 0, 24.23935328465609 ] ], "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": [ "Co", "Co", "Co", "Ag", "Co", "Co", "Co", "Ag", "Co", "Co", "Co", "Ag" ], "system_name": "star" } ]
[ -48781.74734361261 ]
[]
[]
[ { "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": [ [ 5.192127635165283, 2.9976764560292324, 9.999999445257522 ], [ 2.5960638188806735, 2.9976764560292324, 9.999999445257522 ], [ 3.8940957270229783, 0.7494191151314367, 9.999999445257522 ], [ 1.2980319107383687, 0.7494191151314367, 9.999999445257522 ], [ 2.596063813688546, 1.4988382257663588, 12.119676642328045 ], [ 5.192127629973156, 1.4988382257663588, 12.119676642328045 ], [ 3.8940957218308507, 3.747095566664154, 12.119676642328045 ], [ 6.49015953811546, 3.747095566664154, 12.119676642328045 ], [ -0.07456879707768535, 0.04436181347098194, 14.34569464554463 ], [ 6.32165559605369, 2.116731705455847, 14.097546253919932 ], [ 4.931125869235569, 4.533113204213762, 14.288810288761324 ], [ 3.705611504307151, 2.208937932480523, 14.4186503480182 ], [ 3.4813817933378806, -0.0978699110154547, 16.26106405426616 ], [ 3.144343013458862, 1.0515188974090863, 16.931448624225908 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Co9S", "chemical_formula_reduced": "Ag3Co9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Co", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzY0Nw==", "lattice_vectors": [ [ 5.192127632569219, 0, 0 ], [ 2.5960638162846097, 4.496514681795591, 0 ], [ 0, 0, 24.23935328465609 ] ], "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", "Co", "Co", "Ag", "Co", "Co", "Co", "Ag", "Co", "Co", "Co", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -49131.61170706408 ]
[]
[]
[]
[]
39,049
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.776032
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9282990635402515, 1.9282990635402515 ], [ 1.9282990635402515, 0, 1.9282990635402515 ], [ 1.9282990635402515, 1.9282990635402515, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PtRu3", "chemical_formula_reduced": "PtRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg0Ng==", "lattice_vectors": [ [ 3.856597727080531, 0, 0 ], [ 0, 3.856597727080531, 0 ], [ 0, 0, 3.856597727080531 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt" ], "system_name": "bulk" } ]
[ -10854.867678433497 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3635133035083893, 2.3616743328716265, 9.999999292331042 ], [ 1.3635133035083893, 2.3616743328716265, 9.999999292331042 ], [ 2.7270266070167786, 0, 9.999999292331042 ], [ 2.7270266070167786, 1.574449588581082, 12.226607234760898 ], [ 1.3635133035083893, 3.936123921452709, 12.226607234760898 ], [ -1.3635133035083893, 3.936123921452709, 12.226607234760898 ], [ 0, 1.574449588581082, 12.226607234760898 ], [ -0.000022599998400668155, 3.2218564719992027, 14.375528382688408 ], [ 1.426692899037365, 0.7507275468733382, 14.375517382689187 ], [ 4.027340914997565, 0.7507424468722838, 14.375526582688536 ], [ 2.7270161070175214, 3.148894077162525, 14.402409880786088 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Ru9", "chemical_formula_reduced": "PtRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc3Nw==", "lattice_vectors": [ [ 5.454053614033529, 0, 0 ], [ -2.7270268070167645, 4.723348665743253, 0 ], [ 0, 0, 24.453214269521812 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt", "Ru", "Ru", "Ru", "Pt", "Ru", "Ru", "Ru", "Pt" ], "system_name": "star" } ]
[ -32557.702163453032 ]
[]
[]
[ { "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": [ [ 2.727026809743791, 3.1488991120699517, 9.999999242109254 ], [ 5.454053616760556, 3.1488991120699517, 9.999999242109254 ], [ 1.363513406235409, 0.787224779198325, 9.999999242109254 ], [ 4.090540213252173, 0.787224779198325, 9.999999242109254 ], [ 5.454053611306502, 1.5744495536733014, 12.226607134760906 ], [ 2.727026804289738, 1.5744495536733014, 12.226607134760906 ], [ 4.09054020779812, 3.936123886544928, 12.226607134760906 ], [ 6.817567014814884, 3.936123886544928, 12.226607134760906 ], [ 1.3499579777398407, 2.3786085061247926, 14.39130293678534 ], [ 4.107102644215955, 2.3874738206390584, 14.432514452311265 ], [ 2.7610696434351314, 0.011509577351111881, 14.426930878724606 ], [ 0.0550567759500376, 0.028834262901915576, 14.316951080354576 ], [ 2.7539266712168153, 1.4604586375419812, 16.292755607885876 ], [ 3.110207664918829, 0.5687264911101128, 17.27711123858691 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPt3Ru9S", "chemical_formula_reduced": "HPt3Ru9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MTAwNQ==", "lattice_vectors": [ [ 5.454053614033529, 0, 0 ], [ 2.7270268070167645, 4.723348665743253, 0 ], [ 0, 0, 24.453214269521812 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt", "Ru", "Ru", "Ru", "Ru", "Pt", "Ru", "Pt", "Ru", "Ru", "S", "H" ], "system_name": "SHstar" } ]
[ -32907.41547624055 ]
[]
[]
[]
[]
39,064
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.785919
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9868781593947904, 1.9868781593947904 ], [ 1.9868781593947904, 0, 1.9868781593947904 ], [ 1.9868781593947904, 1.9868781593947904, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4NQ==", "lattice_vectors": [ [ 3.9737567187895526, 0, 0 ], [ 0, 3.9737567187895526, 0 ], [ 0, 0, 3.9737567187895526 ] ], "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": [ "Pd", "Pd", "Pd", "Pt" ], "system_name": "bulk" } ]
[ -11045.160149810885 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 2.8098700011542084, 0, 9.999999292331042 ], [ 2.8098700011542084, 1.6222791851963299, 12.294248529974134 ], [ 1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ -1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ 0, 1.6222791851963299, 12.294248529974134 ], [ -0.000001199999915079725, 3.2413497706197223, 14.622942265179695 ], [ 1.4021556007737936, 0.8127433424846725, 14.622941765179732 ], [ 4.217584101534644, 0.8127445424845876, 14.622941765179732 ], [ 2.8098696011542366, 3.244558970392617, 14.540261971030723 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Pt3", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgzMw==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ -2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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": [ "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt" ], "system_name": "star" } ]
[ -33130.953265648124 ]
[]
[]
[ { "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": [ [ 1.404934903386981, 0.8111396108871096, 9.999999345279331 ], [ 2.809869803964092, 3.244558438681601, 9.999999345279331 ], [ 5.619739605118315, 3.244558438681601, 9.999999345279331 ], [ 4.214804704541203, 0.8111396108871096, 9.999999345279331 ], [ 7.024674500075687, 4.055698044701873, 12.294248629974126 ], [ 2.809869798344353, 1.6222792169073816, 12.294248629974126 ], [ 5.619739599498575, 1.6222792169073816, 12.294248629974126 ], [ 4.214804698921464, 4.055698044701873, 12.294248629974126 ], [ 2.7779800745747494, -0.0545178530683305, 14.65615368123811 ], [ -0.026128274003613026, -0.015070255270446739, 14.573845752094202 ], [ 1.3417353708266861, 2.4330865687877443, 14.656183359554301 ], [ 4.181476074545127, 2.41418536278935, 14.57483853725957 ], [ 2.931814146459849, 1.6926908915142376, 16.39906829589611 ], [ 3.840505005467793, 2.217207399202194, 17.282632315386486 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Pt3S", "chemical_formula_reduced": "HPd9Pt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDcxOQ==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ 2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33480.67646596409 ]
[]
[]
[]
[]
39,065
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.40921
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9868781593947904, 1.9868781593947904 ], [ 1.9868781593947904, 0, 1.9868781593947904 ], [ 1.9868781593947904, 1.9868781593947904, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Pt", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4NQ==", "lattice_vectors": [ [ 3.9737567187895526, 0, 0 ], [ 0, 3.9737567187895526, 0 ], [ 0, 0, 3.9737567187895526 ] ], "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": [ "Pd", "Pd", "Pd", "Pt" ], "system_name": "bulk" } ]
[ -11045.160149810885 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 1.4049350005771042, 2.4334188277944913, 9.999999292331042 ], [ 2.8098700011542084, 0, 9.999999292331042 ], [ 2.8098700011542084, 1.6222791851963299, 12.294248529974134 ], [ 1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ -1.4049350005771042, 4.055698012990821, 12.294248529974134 ], [ 0, 1.6222791851963299, 12.294248529974134 ], [ -0.000001199999915079725, 3.2413497706197223, 14.622942265179695 ], [ 1.4021556007737936, 0.8127433424846725, 14.622941765179732 ], [ 4.217584101534644, 0.8127445424845876, 14.622941765179732 ], [ 2.8098696011542366, 3.244558970392617, 14.540261971030723 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Pt3", "chemical_formula_reduced": "Pd3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgzMw==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ -2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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": [ "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pt" ], "system_name": "star" } ]
[ -33130.953265648124 ]
[]
[]
[ { "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": [ [ 1.404934903386981, 0.8111396108871096, 9.999999345279331 ], [ 2.809869803964092, 3.244558438681601, 9.999999345279331 ], [ 5.619739605118315, 3.244558438681601, 9.999999345279331 ], [ 4.214804704541203, 0.8111396108871096, 9.999999345279331 ], [ 7.024674500075687, 4.055698044701873, 12.294248629974126 ], [ 2.809869798344353, 1.6222792169073816, 12.294248629974126 ], [ 5.619739599498575, 1.6222792169073816, 12.294248629974126 ], [ 4.214804698921464, 4.055698044701873, 12.294248629974126 ], [ 2.7626263587184545, 0.027293556517503592, 14.640614513213238 ], [ -0.05837898736630999, 0.038061011415618184, 14.627870221317915 ], [ 1.3427871978189614, 2.4649745514567405, 14.627891760841514 ], [ 4.150270849108434, 2.470686734478917, 14.509961861004689 ], [ 3.526093247231439, -0.41350900714197114, 16.76969187075468 ], [ 2.4492082350707935, 0.20807253811145335, 17.31343162116932 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Pt3S", "chemical_formula_reduced": "HPd9Pt3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDcyOQ==", "lattice_vectors": [ [ 5.619739602308445, 0, 0 ], [ 2.8098698011542225, 4.8668376555889825, 0 ], [ 0, 0, 24.58849725994825 ] ], "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", "Pd", "Pd", "Pd", "Pt", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -33480.29975632785 ]
[]
[]
[]
[]
39,087
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.38023
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8735819674124108, 1.8735819674124108 ], [ 1.8735819674124108, 0, 1.8735819674124108 ], [ 1.8735819674124108, 1.8735819674124108, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pd", "chemical_formula_reduced": "Cu3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyOA==", "lattice_vectors": [ [ 3.7471637348248357, 0, 0 ], [ 0, 3.7471637348248357, 0 ], [ 0, 0, 3.7471637348248357 ] ], "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": [ "Cu", "Cu", "Cu", "Pd" ], "system_name": "bulk" } ]
[ -19248.18898128332 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3248225062464172, 2.294659937614028, 9.999999292331042 ], [ 1.3248225062464172, 2.294659937614028, 9.999999292331042 ], [ 2.6496450124928344, 0, 9.999999292331042 ], [ 2.6496450124928344, 1.5297732917426854, 12.163425439232078 ], [ 1.3248225062464172, 3.8244331293567204, 12.163425439232078 ], [ -1.3248225062464172, 3.8244331293567204, 12.163425439232078 ], [ 0, 1.5297732917426854, 12.163425439232078 ], [ 0.000010399999264024284, 3.0895990813586485, 14.302102587884525 ], [ 1.3508545044042133, 0.7498714469339217, 14.302051687888127 ], [ 3.948430420581816, 0.7498523469352734, 14.30210988788401 ], [ 2.6496499124924875, 3.0595448834854904, 14.327606986079658 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Pd3", "chemical_formula_reduced": "Cu3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkxMQ==", "lattice_vectors": [ [ 5.299289624985697, 0, 0 ], [ -2.6496448124928484, 4.58931967522807, 0 ], [ 0, 0, 24.32685127846413 ] ], "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": [ "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd" ], "system_name": "star" } ]
[ -57740.3684158944 ]
[]
[]
[ { "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": [ [ 1.324822408896069, 0.7648866140677848, 9.999999491500287 ], [ 2.649644815142493, 3.0595464516818196, 9.999999491500287 ], [ 3.974467221388917, 0.7648866140677848, 9.999999491500287 ], [ 5.299289627635341, 3.0595464516818196, 9.999999491500287 ], [ 2.6496448098432035, 1.52977322354625, 12.163425639232065 ], [ 5.299289622336052, 1.52977322354625, 12.163425639232065 ], [ 3.9744672160896277, 3.824433061160285, 12.163425639232065 ], [ 6.624112028582477, 3.824433061160285, 12.163425639232065 ], [ 0.06497698272121531, 0.03601288254871991, 14.298340376689566 ], [ 2.6526349287148125, 0.04662903450104774, 14.27599185793762 ], [ 1.3673085705340902, 2.274947681601323, 14.276386707060722 ], [ 4.014205552976273, 2.3157880832843745, 14.369008541676683 ], [ -0.6525452400653157, -0.3670714565054906, 16.37066657762136 ], [ 0.3527900374466324, 0.20571992589783838, 17.078424593354207 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Pd3S", "chemical_formula_reduced": "Cu9HPd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pd", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDU4Nw==", "lattice_vectors": [ [ 5.299289624985697, 0, 0 ], [ 2.6496448124928484, 4.58931967522807, 0 ], [ 0, 0, 24.32685127846413 ] ], "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": [ "Pd", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -58089.685926450315 ]
[]
[]
[]
[]
39,119
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.513843
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8587593684613601, 1.8587593684613601 ], [ 1.8587593684613601, 0, 1.8587593684613601 ], [ 1.8587593684613601, 1.8587593684613601, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Rh", "chemical_formula_reduced": "Cu3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkwMw==", "lattice_vectors": [ [ 3.7175187369227203, 0, 0 ], [ 0, 3.7175187369227203, 0 ], [ 0, 0, 3.7175187369227203 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Rh" ], "system_name": "bulk" } ]
[ -18872.565738996862 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.314341406988132, 2.276506038898723, 9.999999292331042 ], [ 1.314341406988132, 2.276506038898723, 9.999999292331042 ], [ 2.628682813976264, 0, 9.999999292331042 ], [ 2.628682813976264, 1.5176706925991488, 12.146309840443298 ], [ 1.314341406988132, 3.7941767314978714, 12.146309840443298 ], [ -1.314341406988132, 3.7941767314978714, 12.146309840443298 ], [ 0, 1.5176706925991488, 12.146309840443298 ], [ 0.000004399999688625659, 3.055284983786951, 14.291621688626226 ], [ 1.3316159057656691, 0.7488581470056298, 14.29162388862607 ], [ 3.9257447221872126, 0.7488570470057077, 14.291620388626319 ], [ 2.6286831139762428, 3.035341685198276, 14.25062239152762 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Rh3", "chemical_formula_reduced": "Cu3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg2NQ==", "lattice_vectors": [ [ 5.257365627952528, 0, 0 ], [ -2.628682813976264, 4.553011677797474, 0 ], [ 0, 0, 24.292619280886623 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Rh", "Cu", "Cu", "Cu", "Rh", "Cu", "Cu", "Cu", "Rh" ], "system_name": "star" } ]
[ -56613.039791223404 ]
[]
[]
[ { "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": [ [ 3.943024223593079, 0.7588352811505829, 9.999999177761902 ], [ 2.6286828166049467, 3.0353411200493197, 9.999999177761902 ], [ 1.314341409616815, 0.7588352811505829, 9.999999177761902 ], [ 5.25736563058121, 3.0353411200493197, 9.999999177761902 ], [ 5.257365625323845, 1.5176705577481542, 12.146309640443311 ], [ 3.9430242183357134, 3.794176396646891, 12.146309640443311 ], [ 6.571707032311977, 3.794176396646891, 12.146309640443311 ], [ 2.6286828113475815, 1.5176705577481542, 12.146309640443311 ], [ 2.6875841040914525, -0.03414308920794339, 14.29179446987322 ], [ 1.3141489637480037, 2.344635061343055, 14.291939278176756 ], [ 3.9429285684541613, 2.276513897729407, 14.23360577588685 ], [ -0.05909043698706791, -0.03403127179414836, 14.29224410196349 ], [ 1.3137335162013515, 0.7587360710261236, 15.922409452832238 ], [ 1.31461669053846, 0.7588924214471392, 17.285577418835974 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Rh3S", "chemical_formula_reduced": "Cu9HRh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Rh", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDY4NQ==", "lattice_vectors": [ [ 5.257365627952528, 0, 0 ], [ 2.628682813976264, 4.553011677797474, 0 ], [ 0, 0, 24.292619280886623 ] ], "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": [ "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": [ "Cu", "Cu", "Rh", "Cu", "Cu", "Cu", "Rh", "Cu", "Cu", "Cu", "Rh", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -56962.49091538848 ]
[]
[]
[]
[]
39,203
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.515984
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8735819674124108, 1.8735819674124108 ], [ 1.8735819674124108, 0, 1.8735819674124108 ], [ 1.8735819674124108, 1.8735819674124108, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pd", "chemical_formula_reduced": "Cu3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyOA==", "lattice_vectors": [ [ 3.7471637348248357, 0, 0 ], [ 0, 3.7471637348248357, 0 ], [ 0, 0, 3.7471637348248357 ] ], "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": [ "Cu", "Cu", "Cu", "Pd" ], "system_name": "bulk" } ]
[ -19248.18898128332 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3248225062464172, 2.294659937614028, 9.999999292331042 ], [ 1.3248225062464172, 2.294659937614028, 9.999999292331042 ], [ 2.6496450124928344, 0, 9.999999292331042 ], [ 2.6496450124928344, 1.5297732917426854, 12.163425439232078 ], [ 1.3248225062464172, 3.8244331293567204, 12.163425439232078 ], [ -1.3248225062464172, 3.8244331293567204, 12.163425439232078 ], [ 0, 1.5297732917426854, 12.163425439232078 ], [ 0.000010399999264024284, 3.0895990813586485, 14.302102587884525 ], [ 1.3508545044042133, 0.7498714469339217, 14.302051687888127 ], [ 3.948430420581816, 0.7498523469352734, 14.30210988788401 ], [ 2.6496499124924875, 3.0595448834854904, 14.327606986079658 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Pd3", "chemical_formula_reduced": "Cu3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkxMQ==", "lattice_vectors": [ [ 5.299289624985697, 0, 0 ], [ -2.6496448124928484, 4.58931967522807, 0 ], [ 0, 0, 24.32685127846413 ] ], "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": [ "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd" ], "system_name": "star" } ]
[ -57740.3684158944 ]
[]
[]
[ { "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": [ [ 1.324822408896069, 0.7648866140677848, 9.999999491500287 ], [ 2.649644815142493, 3.0595464516818196, 9.999999491500287 ], [ 3.974467221388917, 0.7648866140677848, 9.999999491500287 ], [ 5.299289627635341, 3.0595464516818196, 9.999999491500287 ], [ 2.6496448098432035, 1.52977322354625, 12.163425639232065 ], [ 5.299289622336052, 1.52977322354625, 12.163425639232065 ], [ 3.9744672160896277, 3.824433061160285, 12.163425639232065 ], [ 6.624112028582477, 3.824433061160285, 12.163425639232065 ], [ -0.053523524718586034, -0.030882605995413683, 14.322800660747292 ], [ 2.7031518007781594, -0.030879737670616667, 14.322803020451866 ], [ 1.3248170036206515, 2.3564733889090017, 14.322817300313567 ], [ 3.97446386428894, 2.294671448592813, 14.295051532357824 ], [ 1.3248100933469806, 0.7648868251764899, 15.968189770302248 ], [ 1.3248067865902546, 0.7648948840218397, 17.333023702024565 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Pd3S", "chemical_formula_reduced": "Cu9HPd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pd", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDU3Mw==", "lattice_vectors": [ [ 5.299289624985697, 0, 0 ], [ 2.6496448124928484, 4.58931967522807, 0 ], [ 0, 0, 24.32685127846413 ] ], "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": [ "Pd", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -58089.821680915105 ]
[]
[]
[]
[]
39,205
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.052053
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.050194754914071, 2.050194754914071 ], [ 2.050194754914071, 0, 2.050194754914071 ], [ 2.050194754914071, 2.050194754914071, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Ru", "chemical_formula_reduced": "Ag3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkzMA==", "lattice_vectors": [ [ 4.100389709828129, 0, 0 ], [ 0, 4.100389709828129, 0 ], [ 0, 0, 4.100389709828129 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ru" ], "system_name": "bulk" } ]
[ -14762.369637158645 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4497065974087568, 2.5109655223067517, 9.999999292331042 ], [ 1.4497065974087568, 2.5109655223067517, 9.999999292331042 ], [ 2.8994131948175137, 0, 9.999999292331042 ], [ 2.8994131948175137, 1.6739769815378371, 12.367360224800246 ], [ 1.4497065974087568, 4.184942503844589, 12.367360224800246 ], [ -1.4497065974087568, 4.184942503844589, 12.367360224800246 ], [ 0, 1.6739769815378371, 12.367360224800246 ], [ -0.000001199999915079725, 3.338291363759466, 14.789498153393051 ], [ 1.441341498000729, 0.841818440427118, 14.789497853393073 ], [ 4.357485691634242, 0.8418205404269694, 14.789498153393051 ], [ 2.8994133948175, 3.347952763075759, 14.615962165673654 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Ru3", "chemical_formula_reduced": "Ag3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkxNQ==", "lattice_vectors": [ [ 5.798826589635014, 0, 0 ], [ -2.8994127948175423, 5.021930644613533, 0 ], [ 0, 0, 24.734720249600507 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ru", "Ag", "Ag", "Ag", "Ru", "Ag", "Ag", "Ag", "Ru" ], "system_name": "star" } ]
[ -44282.91865115512 ]
[]
[]
[ { "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": [ [ 1.449706566974839, 0.8369884424428989, 9.99999918399578 ], [ 2.89941296438361, 3.3479537647496653, 9.99999918399578 ], [ 4.349119861792346, 0.8369884424428989, 9.99999918399578 ], [ 5.798826259201117, 3.3479537647496653, 9.99999918399578 ], [ 2.899413125251439, 1.6739768798638675, 12.367360124800253 ], [ 5.798826420068946, 1.6739768798638675, 12.367360124800253 ], [ 4.34911952266021, 4.1849422021706335, 12.367360124800253 ], [ 7.248532817477717, 4.1849422021706335, 12.367360124800253 ], [ 2.9644504759834787, -0.03754911102190279, 14.752073758065274 ], [ -0.06503720268309172, -0.03754898045170602, 14.75207445063744 ], [ 1.4497062565587333, 2.586063544350572, 14.752074277494401 ], [ 4.349119367491975, 2.5109654729646858, 14.594305274261378 ], [ 1.4497064567970779, 0.8369890048991311, 16.621881108625203 ], [ 1.4497068134249775, 0.836988357070078, 17.97716818652426 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Ru3S", "chemical_formula_reduced": "Ag9HRu3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ru", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDUzNw==", "lattice_vectors": [ [ 5.798826589635014, 0, 0 ], [ 2.8994127948175423, 5.021930644613533, 0 ], [ 0, 0, 24.734720249600507 ] ], "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": [ "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", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ru", "Ag", "Ag", "Ag", "Ru", "S", "H" ], "system_name": "SHstar" } ]
[ -44631.90798453031 ]
[]
[]
[]
[]
39,209
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.173641
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.851235668993789, 1.851235668993789, 0 ], [ 1.851235668993789, 0, 1.8127027717206428 ], [ 0, 1.851235668993789, 1.8127027717206428 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co2Ru2", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk0Mw==", "lattice_vectors": [ [ 3.70247173798755, 0, 0 ], [ 0, 3.70247173798755, 0 ], [ 0, 0, 3.6254057434412714 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -13461.060947355287 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.859227126894457, 2.2593324401140453, 9.999999292331042 ], [ 2.5909614166456905, 0, 9.999999292331042 ], [ 1.2682657102487662, 2.2593324401140453, 9.999999292331042 ], [ 5.181922733291388, 3.0336866853153954, 12.122488042129092 ], [ 1.322695606396931, 0.7743543452013428, 12.122488042129092 ], [ 2.5909614166456905, 3.0336866853153954, 12.122488042129092 ], [ 3.9136570230426218, 0.7743543452013428, 12.122488042129092 ], [ 2.6150807149388426, 1.530964191658409, 14.168840697315055 ], [ 6.474268341836095, 3.790272331774174, 14.168849097314462 ], [ 5.219769830613067, 1.538987291090639, 14.20586189469518 ], [ 3.897063224216913, 3.798339531203283, 14.205861994695175 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co6Ru6", "chemical_formula_reduced": "CoRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM0OA==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru" ], "system_name": "star" } ]
[ -40377.00409082111 ]
[]
[]
[ { "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": [ [ 1.213835862532193, 0.7106237748058429, 9.999999394261826 ], [ 2.482101772780945, 2.969956114919895, 9.999999394261826 ], [ 3.8047971791778905, 0.7106237748058429, 9.999999394261826 ], [ 5.073063089426642, 2.969956114919895, 9.999999394261826 ], [ 2.536531540854094, 1.4849780552006153, 12.122488142129084 ], [ 5.127492857499792, 1.4849780552006153, 12.122488142129084 ], [ 3.8047974511028464, 3.7443103953146677, 12.122488142129084 ], [ 6.395758767748545, 3.7443103953146677, 12.122488142129084 ], [ 2.5958113868732493, -0.059288843473517296, 14.23482418495243 ], [ -0.065891821552941, -0.03861173664732707, 14.172746256650283 ], [ 6.400831079285199, 2.2925788538093053, 14.234817299379165 ], [ 3.7873903799682394, 2.2173076289217613, 14.138035087778754 ], [ 1.1179169840817906, 0.6544748203773404, 15.875794175117555 ], [ 1.124859986185261, 0.6585347592565611, 17.250299535225754 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HCo6Ru6S", "chemical_formula_reduced": "Co6HRu6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ru", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTYyOA==", "lattice_vectors": [ [ 5.1819226332913955, 0, 0 ], [ 2.5365318204975043, 4.518664680228105, 0 ], [ 0, 0, 24.24497628425817 ] ], "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": [ "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": [ "Co", "Ru", "Ru", "Co", "Co", "Ru", "Ru", "Co", "Ru", "Co", "Ru", "Co", "S", "H" ], "system_name": "SHstar" } ]
[ -40727.1150128122 ]
[]
[]
[]
[]
39,217
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.147936
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8587593684613601, 1.8587593684613601 ], [ 1.8587593684613601, 0, 1.8587593684613601 ], [ 1.8587593684613601, 1.8587593684613601, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Rh", "chemical_formula_reduced": "Cu3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkwMw==", "lattice_vectors": [ [ 3.7175187369227203, 0, 0 ], [ 0, 3.7175187369227203, 0 ], [ 0, 0, 3.7175187369227203 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Rh" ], "system_name": "bulk" } ]
[ -18872.565738996862 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.314341406988132, 2.276506038898723, 9.999999292331042 ], [ 1.314341406988132, 2.276506038898723, 9.999999292331042 ], [ 2.628682813976264, 0, 9.999999292331042 ], [ 2.628682813976264, 1.5176706925991488, 12.146309840443298 ], [ 1.314341406988132, 3.7941767314978714, 12.146309840443298 ], [ -1.314341406988132, 3.7941767314978714, 12.146309840443298 ], [ 0, 1.5176706925991488, 12.146309840443298 ], [ 0.000004399999688625659, 3.055284983786951, 14.291621688626226 ], [ 1.3316159057656691, 0.7488581470056298, 14.29162388862607 ], [ 3.9257447221872126, 0.7488570470057077, 14.291620388626319 ], [ 2.6286831139762428, 3.035341685198276, 14.25062239152762 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Rh3", "chemical_formula_reduced": "Cu3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg2NQ==", "lattice_vectors": [ [ 5.257365627952528, 0, 0 ], [ -2.628682813976264, 4.553011677797474, 0 ], [ 0, 0, 24.292619280886623 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Rh", "Cu", "Cu", "Cu", "Rh", "Cu", "Cu", "Cu", "Rh" ], "system_name": "star" } ]
[ -56613.039791223404 ]
[]
[]
[ { "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": [ [ 3.943024223593079, 0.7588352811505829, 9.999999177761902 ], [ 2.6286828166049467, 3.0353411200493197, 9.999999177761902 ], [ 1.314341409616815, 0.7588352811505829, 9.999999177761902 ], [ 5.25736563058121, 3.0353411200493197, 9.999999177761902 ], [ 5.257365625323845, 1.5176705577481542, 12.146309640443311 ], [ 3.9430242183357134, 3.794176396646891, 12.146309640443311 ], [ 6.571707032311977, 3.794176396646891, 12.146309640443311 ], [ 2.6286828113475815, 1.5176705577481542, 12.146309640443311 ], [ 2.5801500556649164, 0.028023946232252173, 14.28191208659404 ], [ 1.3143398061202984, 2.220427117992162, 14.281896174928411 ], [ 3.9430261425315334, 2.276477505507066, 14.246210560130981 ], [ 0.04852815548774084, 0.02802205673240589, 14.281898482727243 ], [ 6.571724586655808, 3.7942643061963657, 16.014221779798856 ], [ 6.571708840845753, 3.794151528097107, 17.38526172049533 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Rh3S", "chemical_formula_reduced": "Cu9HRh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Rh", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDY3OQ==", "lattice_vectors": [ [ 5.257365627952528, 0, 0 ], [ 2.628682813976264, 4.553011677797474, 0 ], [ 0, 0, 24.292619280886623 ] ], "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": [ "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": [ "Cu", "Cu", "Rh", "Cu", "Cu", "Cu", "Rh", "Cu", "Cu", "Cu", "Rh", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -56962.12500785529 ]
[]
[]
[]
[]
39,226
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.349274
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8735819674124108, 1.8735819674124108 ], [ 1.8735819674124108, 0, 1.8735819674124108 ], [ 1.8735819674124108, 1.8735819674124108, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pd", "chemical_formula_reduced": "Cu3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyOA==", "lattice_vectors": [ [ 3.7471637348248357, 0, 0 ], [ 0, 3.7471637348248357, 0 ], [ 0, 0, 3.7471637348248357 ] ], "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": [ "Cu", "Cu", "Cu", "Pd" ], "system_name": "bulk" } ]
[ -19248.18898128332 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3248225062464172, 2.294659937614028, 9.999999292331042 ], [ 1.3248225062464172, 2.294659937614028, 9.999999292331042 ], [ 2.6496450124928344, 0, 9.999999292331042 ], [ 2.6496450124928344, 1.5297732917426854, 12.163425439232078 ], [ 1.3248225062464172, 3.8244331293567204, 12.163425439232078 ], [ -1.3248225062464172, 3.8244331293567204, 12.163425439232078 ], [ 0, 1.5297732917426854, 12.163425439232078 ], [ 0.000010399999264024284, 3.0895990813586485, 14.302102587884525 ], [ 1.3508545044042133, 0.7498714469339217, 14.302051687888127 ], [ 3.948430420581816, 0.7498523469352734, 14.30210988788401 ], [ 2.6496499124924875, 3.0595448834854904, 14.327606986079658 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu9Pd3", "chemical_formula_reduced": "Cu3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkxMQ==", "lattice_vectors": [ [ 5.299289624985697, 0, 0 ], [ -2.6496448124928484, 4.58931967522807, 0 ], [ 0, 0, 24.32685127846413 ] ], "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": [ "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd" ], "system_name": "star" } ]
[ -57740.3684158944 ]
[]
[]
[ { "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": [ [ 1.324822408896069, 0.7648866140677848, 9.999999491500287 ], [ 2.649644815142493, 3.0595464516818196, 9.999999491500287 ], [ 3.974467221388917, 0.7648866140677848, 9.999999491500287 ], [ 5.299289627635341, 3.0595464516818196, 9.999999491500287 ], [ 2.6496448098432035, 1.52977322354625, 12.163425639232065 ], [ 5.299289622336052, 1.52977322354625, 12.163425639232065 ], [ 3.9744672160896277, 3.824433061160285, 12.163425639232065 ], [ 6.624112028582477, 3.824433061160285, 12.163425639232065 ], [ 0.058939266233080795, 0.03371220611301165, 14.302847023196305 ], [ 2.5907482505852104, 0.03402091587960522, 14.302586093389493 ], [ 1.3251090607201086, 2.226753739573539, 14.302833546120697 ], [ 3.974390866574356, 2.29476659436832, 14.316079297700158 ], [ 6.624064414465195, 3.8244534836328397, 16.009672549600417 ], [ 6.624052846115944, 3.8244992850431982, 17.379860991577083 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu9Pd3S", "chemical_formula_reduced": "Cu9HPd3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pd", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDU3MQ==", "lattice_vectors": [ [ 5.299289624985697, 0, 0 ], [ 2.6496448124928484, 4.58931967522807, 0 ], [ 0, 0, 24.32685127846413 ] ], "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": [ "Pd", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Pd", "Cu", "Cu", "Cu", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -58089.65497064397 ]
[]
[]
[]
[]
39,228