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*
0.329322
[ 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 ], [ 2.887807212376646, 0.006700686730148167, 14.79870659611153 ], [ 0.011605594005147081, 0.006700636510841721, 14.79870644770321 ], [ 1.4497062334765007, 2.497563923736817, 14.79870644770321 ], [ 4.349119480569095, 2.5109654478550323, 14.609911992288945 ], [ 7.248532078127364, 4.1849418255258355, 16.873481792554212 ], [ 7.2485322520920805, 4.184942649122461, 18.235966946127824 ] ], "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-U3lzdGVtOjE5MDUzNQ==", "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" } ]
[ -44631.526609774424 ]
[]
[]
[]
[]
39,232
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.807818
[ 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 ], [ 2.575670264928069, -0.09627269889214746, 14.329344275981647 ], [ 1.3143396536566951, 2.2202654132294137, 14.227004839620133 ], [ 3.9430470773614634, 2.1851834474833916, 14.288679621643787 ], [ 0.05304191143522731, -0.09627013099356119, 14.3293356521018 ], [ 3.943041717477206, 0.6416218610126013, 16.127870645066587 ], [ 3.9430574212283367, 1.8779959246941047, 16.73035687583881 ] ], "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-U3lzdGVtOjE5MDY4MQ==", "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" } ]
[ -56962.78489044477 ]
[]
[]
[]
[]
39,249
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.902
[ 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 ], [ 2.6290525829016573, -0.05975087052109207, 14.319346818564933 ], [ 1.2627828376066863, 2.3066995638231487, 14.319348154658993 ], [ 3.9265543507422995, 2.2669956082724103, 14.29148950033077 ], [ 0.012731878003256453, 0.007349480556324037, 14.24067621560641 ], [ 2.486597000790352, 1.435632025771527, 16.041953310850385 ], [ 3.7794522720874504, 2.182047893060161, 16.083321187931187 ] ], "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-U3lzdGVtOjE5MDY4Mw==", "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" } ]
[ -56962.87907230969 ]
[]
[]
[]
[]
39,272
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.338319
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9660118608714339, 1.9660118608714339 ], [ 1.9660118608714339, 0, 1.9660118608714339 ], [ 1.9660118608714339, 1.9660118608714339, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Ru", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk0OA==", "lattice_vectors": [ [ 3.9320237217428677, 0, 0 ], [ 0, 3.9320237217428677, 0 ], [ 0, 0, 3.9320237217428677 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru" ], "system_name": "bulk" } ]
[ -10809.91019465804 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 2.780360603242497, 0, 9.999999292331042 ], [ 2.780360603242497, 1.6052418864020068, 12.270154231679212 ], [ 1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ -1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ 0, 1.6052418864020068, 12.270154231679212 ], [ -4.999999646165521e-7, 3.192033074109712, 14.559887069641917 ], [ 1.3742015027520185, 0.8118457425481929, 14.559887069641917 ], [ 4.186519403732997, 0.8118458425481858, 14.559887269641903 ], [ 2.7803611032424618, 3.210483972803999, 14.416938779757924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Ru3", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk1MA==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ -2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru" ], "system_name": "star" } ]
[ -32424.853030492646 ]
[]
[]
[ { "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": [ [ 1.3901804044016024, 0.8026209448062451, 9.999999246123076 ], [ 4.170541207644085, 0.8026209448062451, 9.999999246123076 ], [ 2.780360806022844, 3.2104837744092554, 9.999999246123076 ], [ 5.560721609265327, 3.2104837744092554, 9.999999246123076 ], [ 5.560721603704605, 1.6052418847967649, 12.27015413167922 ], [ 4.170541202083363, 4.013104714399775, 12.27015413167922 ], [ 6.950902005325847, 4.013104714399775, 12.27015413167922 ], [ 2.7803608004621223, 1.6052418847967649, 12.27015413167922 ], [ 4.170547975042281, 2.4078748737328834, 14.393701608244745 ], [ 2.820382662338984, -0.023105254562888745, 14.568185555866817 ], [ 1.390183051305087, 2.4540802011378515, 14.568193040660839 ], [ -0.040014163057797696, -0.023103501638748792, 14.56818511414127 ], [ 1.3901918400255862, 0.8026221150275804, 16.340994529406693 ], [ 1.390177568433583, 0.8026185851006722, 17.70501413997438 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Ru3S", "chemical_formula_reduced": "HPd9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDQ3MQ==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ 2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "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", "Pd", "Pd", "Pd", "Pd", "Pd", "Ru", "Pd", "Ru", "Pd", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -32774.12862993906 ]
[]
[]
[]
[]
39,527
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.139551
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9660118608714339, 1.9660118608714339 ], [ 1.9660118608714339, 0, 1.9660118608714339 ], [ 1.9660118608714339, 1.9660118608714339, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Ru", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk0OA==", "lattice_vectors": [ [ 3.9320237217428677, 0, 0 ], [ 0, 3.9320237217428677, 0 ], [ 0, 0, 3.9320237217428677 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru" ], "system_name": "bulk" } ]
[ -10809.91019465804 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 2.780360603242497, 0, 9.999999292331042 ], [ 2.780360603242497, 1.6052418864020068, 12.270154231679212 ], [ 1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ -1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ 0, 1.6052418864020068, 12.270154231679212 ], [ -4.999999646165521e-7, 3.192033074109712, 14.559887069641917 ], [ 1.3742015027520185, 0.8118457425481929, 14.559887069641917 ], [ 4.186519403732997, 0.8118458425481858, 14.559887269641903 ], [ 2.7803611032424618, 3.210483972803999, 14.416938779757924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Ru3", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk1MA==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ -2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru" ], "system_name": "star" } ]
[ -32424.853030492646 ]
[]
[]
[ { "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": [ [ 1.3901804044016024, 0.8026209448062451, 9.999999246123076 ], [ 4.170541207644085, 0.8026209448062451, 9.999999246123076 ], [ 2.780360806022844, 3.2104837744092554, 9.999999246123076 ], [ 5.560721609265327, 3.2104837744092554, 9.999999246123076 ], [ 5.560721603704605, 1.6052418847967649, 12.27015413167922 ], [ 4.170541202083363, 4.013104714399775, 12.27015413167922 ], [ 6.950902005325847, 4.013104714399775, 12.27015413167922 ], [ 2.7803608004621223, 1.6052418847967649, 12.27015413167922 ], [ 4.170515531012068, 2.407883700958017, 14.37976116711174 ], [ 2.7657804521722396, 0.008431777005093273, 14.593259174109356 ], [ 1.3901481160715943, 2.391099635315561, 14.593227590732623 ], [ 0.014501950456313913, 0.00842615223752332, 14.593253529838456 ], [ 6.950879231390509, 4.0131152560232435, 16.37150895485399 ], [ 6.9508596103843185, 4.013136334454454, 17.734735913464775 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Ru3S", "chemical_formula_reduced": "HPd9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDQ2Nw==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ 2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "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", "Pd", "Pd", "Pd", "Pd", "Pd", "Ru", "Pd", "Ru", "Pd", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -32773.92986261688 ]
[]
[]
[]
[]
39,549
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.81731
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9660118608714339, 1.9660118608714339 ], [ 1.9660118608714339, 0, 1.9660118608714339 ], [ 1.9660118608714339, 1.9660118608714339, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Ru", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk0OA==", "lattice_vectors": [ [ 3.9320237217428677, 0, 0 ], [ 0, 3.9320237217428677, 0 ], [ 0, 0, 3.9320237217428677 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru" ], "system_name": "bulk" } ]
[ -10809.91019465804 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 2.780360603242497, 0, 9.999999292331042 ], [ 2.780360603242497, 1.6052418864020068, 12.270154231679212 ], [ 1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ -1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ 0, 1.6052418864020068, 12.270154231679212 ], [ -4.999999646165521e-7, 3.192033074109712, 14.559887069641917 ], [ 1.3742015027520185, 0.8118457425481929, 14.559887069641917 ], [ 4.186519403732997, 0.8118458425481858, 14.559887269641903 ], [ 2.7803611032424618, 3.210483972803999, 14.416938779757924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Ru3", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk1MA==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ -2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru" ], "system_name": "star" } ]
[ -32424.853030492646 ]
[]
[]
[ { "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": [ [ 1.3901804044016024, 0.8026209448062451, 9.999999246123076 ], [ 4.170541207644085, 0.8026209448062451, 9.999999246123076 ], [ 2.780360806022844, 3.2104837744092554, 9.999999246123076 ], [ 5.560721609265327, 3.2104837744092554, 9.999999246123076 ], [ 5.560721603704605, 1.6052418847967649, 12.27015413167922 ], [ 4.170541202083363, 4.013104714399775, 12.27015413167922 ], [ 6.950902005325847, 4.013104714399775, 12.27015413167922 ], [ 2.7803608004621223, 1.6052418847967649, 12.27015413167922 ], [ 4.2053948625704995, 2.3877408881916455, 14.436132022094869 ], [ 2.8014558455144125, -0.012158994562097639, 14.54537178099133 ], [ 1.375902673361905, 2.40465596565066, 14.60582997155757 ], [ -0.00440131115153285, 0.013924670743594207, 14.605869604155416 ], [ 2.884149030684762, 3.150458792790143, 16.33271300973829 ], [ 1.951274441611472, 3.689277753307557, 17.177136796077185 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Ru3S", "chemical_formula_reduced": "HPd9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDQ3NQ==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ 2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "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", "Pd", "Pd", "Pd", "Pd", "Pd", "Ru", "Pd", "Ru", "Pd", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -32774.60762131681 ]
[]
[]
[]
[]
39,570
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.051479
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9660118608714339, 1.9660118608714339 ], [ 1.9660118608714339, 0, 1.9660118608714339 ], [ 1.9660118608714339, 1.9660118608714339, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Ru", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk0OA==", "lattice_vectors": [ [ 3.9320237217428677, 0, 0 ], [ 0, 3.9320237217428677, 0 ], [ 0, 0, 3.9320237217428677 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru" ], "system_name": "bulk" } ]
[ -10809.91019465804 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 2.780360603242497, 0, 9.999999292331042 ], [ 2.780360603242497, 1.6052418864020068, 12.270154231679212 ], [ 1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ -1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ 0, 1.6052418864020068, 12.270154231679212 ], [ -4.999999646165521e-7, 3.192033074109712, 14.559887069641917 ], [ 1.3742015027520185, 0.8118457425481929, 14.559887069641917 ], [ 4.186519403732997, 0.8118458425481858, 14.559887269641903 ], [ 2.7803611032424618, 3.210483972803999, 14.416938779757924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Ru3", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk1MA==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ -2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru" ], "system_name": "star" } ]
[ -32424.853030492646 ]
[]
[]
[ { "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": [ [ 1.3901804044016024, 0.8026209448062451, 9.999999246123076 ], [ 4.170541207644085, 0.8026209448062451, 9.999999246123076 ], [ 2.780360806022844, 3.2104837744092554, 9.999999246123076 ], [ 5.560721609265327, 3.2104837744092554, 9.999999246123076 ], [ 5.560721603704605, 1.6052418847967649, 12.27015413167922 ], [ 4.170541202083363, 4.013104714399775, 12.27015413167922 ], [ 6.950902005325847, 4.013104714399775, 12.27015413167922 ], [ 2.7803608004621223, 1.6052418847967649, 12.27015413167922 ], [ 4.190285105780071, 2.396461497974601, 14.449443249724002 ], [ 2.84363512835655, -0.03653171440840979, 14.516882102757915 ], [ 1.4772960314655894, 2.398492077593159, 14.596395302803872 ], [ 0.05167156530136548, -0.07076021170579112, 14.59639324141798 ], [ 5.3205545213033, 1.7439014300659825, 16.30186024706096 ], [ 4.541965909469381, 2.1934311783840674, 17.345135402813575 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Ru3S", "chemical_formula_reduced": "HPd9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDQ2NQ==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ 2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "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", "Pd", "Pd", "Pd", "Pd", "Pd", "Ru", "Pd", "Ru", "Pd", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -32774.84178996912 ]
[]
[]
[]
[]
39,592
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.386679
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9660118608714339, 1.9660118608714339 ], [ 1.9660118608714339, 0, 1.9660118608714339 ], [ 1.9660118608714339, 1.9660118608714339, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Ru", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk0OA==", "lattice_vectors": [ [ 3.9320237217428677, 0, 0 ], [ 0, 3.9320237217428677, 0 ], [ 0, 0, 3.9320237217428677 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru" ], "system_name": "bulk" } ]
[ -10809.91019465804 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 2.780360603242497, 0, 9.999999292331042 ], [ 2.780360603242497, 1.6052418864020068, 12.270154231679212 ], [ 1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ -1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ 0, 1.6052418864020068, 12.270154231679212 ], [ -4.999999646165521e-7, 3.192033074109712, 14.559887069641917 ], [ 1.3742015027520185, 0.8118457425481929, 14.559887069641917 ], [ 4.186519403732997, 0.8118458425481858, 14.559887269641903 ], [ 2.7803611032424618, 3.210483972803999, 14.416938779757924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Ru3", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk1MA==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ -2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru" ], "system_name": "star" } ]
[ -32424.853030492646 ]
[]
[]
[ { "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": [ [ 1.3901804044016024, 0.8026209448062451, 9.999999246123076 ], [ 4.170541207644085, 0.8026209448062451, 9.999999246123076 ], [ 2.780360806022844, 3.2104837744092554, 9.999999246123076 ], [ 5.560721609265327, 3.2104837744092554, 9.999999246123076 ], [ 5.560721603704605, 1.6052418847967649, 12.27015413167922 ], [ 4.170541202083363, 4.013104714399775, 12.27015413167922 ], [ 6.950902005325847, 4.013104714399775, 12.27015413167922 ], [ 2.7803608004621223, 1.6052418847967649, 12.27015413167922 ], [ 4.129314968537001, 2.431685410581466, 14.414384474532804 ], [ 2.7269900677023498, 0.03083653129786825, 14.589821126002278 ], [ 1.346679930250454, 2.449832942998361, 14.55186887668467 ], [ -0.05810355745131933, 0.0167048180610078, 14.551906153412922 ], [ 3.421472973765244, -0.37045895215914004, 16.770101181694734 ], [ 2.3465124916391713, 0.25058016870519806, 17.32643050991185 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Ru3S", "chemical_formula_reduced": "HPd9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDQ3OQ==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ 2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "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", "Pd", "Pd", "Pd", "Pd", "Pd", "Ru", "Pd", "Ru", "Pd", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -32774.17698987442 ]
[]
[]
[]
[]
39,615
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.06035
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9660118608714339, 1.9660118608714339 ], [ 1.9660118608714339, 0, 1.9660118608714339 ], [ 1.9660118608714339, 1.9660118608714339, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Ru", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk0OA==", "lattice_vectors": [ [ 3.9320237217428677, 0, 0 ], [ 0, 3.9320237217428677, 0 ], [ 0, 0, 3.9320237217428677 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru" ], "system_name": "bulk" } ]
[ -10809.91019465804 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 1.3901803016212484, 2.407862929603003, 9.999999292331042 ], [ 2.780360603242497, 0, 9.999999292331042 ], [ 2.780360603242497, 1.6052418864020068, 12.270154231679212 ], [ 1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ -1.3901803016212484, 4.01310481600501, 12.270154231679212 ], [ 0, 1.6052418864020068, 12.270154231679212 ], [ -4.999999646165521e-7, 3.192033074109712, 14.559887069641917 ], [ 1.3742015027520185, 0.8118457425481929, 14.559887069641917 ], [ 4.186519403732997, 0.8118458425481858, 14.559887269641903 ], [ 2.7803611032424618, 3.210483972803999, 14.416938779757924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd9Ru3", "chemical_formula_reduced": "Pd3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk1MA==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ -2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru", "Pd", "Pd", "Pd", "Ru" ], "system_name": "star" } ]
[ -32424.853030492646 ]
[]
[]
[ { "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": [ [ 1.3901804044016024, 0.8026209448062451, 9.999999246123076 ], [ 4.170541207644085, 0.8026209448062451, 9.999999246123076 ], [ 2.780360806022844, 3.2104837744092554, 9.999999246123076 ], [ 5.560721609265327, 3.2104837744092554, 9.999999246123076 ], [ 5.560721603704605, 1.6052418847967649, 12.27015413167922 ], [ 4.170541202083363, 4.013104714399775, 12.27015413167922 ], [ 6.950902005325847, 4.013104714399775, 12.27015413167922 ], [ 2.7803608004621223, 1.6052418847967649, 12.27015413167922 ], [ 4.138856735857805, 2.4261567986057506, 14.446753656478649 ], [ 2.7691951661945455, 0.006443147172752443, 14.555967034543725 ], [ 1.3402447629284628, 2.4247028298989974, 14.572920927370241 ], [ -0.03955748879586512, 0.03482301307718729, 14.57291047319892 ], [ 3.203509516314975, 2.9661701457697096, 16.449277977030437 ], [ 4.1728806310275415, 2.4064612752543315, 17.24430894504089 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd9Ru3S", "chemical_formula_reduced": "HPd9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDQ2OQ==", "lattice_vectors": [ [ 5.560721606484966, 0, 0 ], [ 2.780360803242483, 4.81572565920602, 0 ], [ 0, 0, 24.54030826335844 ] ], "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": [ "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", "Pd", "Pd", "Pd", "Pd", "Pd", "Ru", "Pd", "Ru", "Pd", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -32774.85066088026 ]
[]
[]
[]
[]
39,638
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.080064
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9642918609931526, 1.9642918609931526, 0 ], [ 1.9642918609931526, 0, 1.9499994620045815 ], [ 0, 1.9642918609931526, 1.9499994620045815 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd2Rh2", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5Mw==", "lattice_vectors": [ [ 3.928583721986305, 0, 0 ], [ 0, 3.928583721986305, 0 ], [ 0, 0, 3.8999987240091776 ] ], "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": [ "Rh", "Rh", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -10123.47415421422 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.141717106903516, 2.4028083299607013, 9.999999292331042 ], [ 2.767850604127791, 0, 9.999999292331042 ], [ 1.3738665027757255, 2.4028083299607013, 9.999999292331042 ], [ 5.535701208255582, 3.2115251727303167, 12.262622732212193 ], [ 1.3939841013520653, 0.8087168427696154, 12.262622732212193 ], [ 2.767850604127791, 3.2115251727303167, 12.262622732212193 ], [ 4.161834705479857, 0.8087168427696154, 12.262622732212193 ], [ 2.7116038081082023, 1.573134388674155, 14.440981378056502 ], [ 6.8532929150137, 3.9759210186363916, 14.440812678068442 ], [ 5.504088110492742, 1.5873883876654435, 14.573844468654194 ], [ 4.110081909142242, 3.9902466176226135, 14.573840268654491 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd6Rh6", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk3NA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd" ], "system_name": "star" } ]
[ -30365.031081089535 ]
[]
[]
[ { "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": [ [ 5.495466211213902, 3.1881829032925495, 9.999999213548538 ], [ 4.1215998084381695, 0.7853745733318485, 9.999999213548538 ], [ 2.727615407086126, 3.1881829032925495, 9.999999213548538 ], [ 1.3537490043103935, 0.7853745733318485, 9.999999213548538 ], [ 5.515583913876444, 1.5940914540490834, 12.262622632212201 ], [ 6.8894503166521766, 3.996899784009784, 12.262622632212201 ], [ 2.7477331097486686, 1.5940914540490834, 12.262622632212201 ], [ 4.121599512524401, 3.996899784009784, 12.262622632212201 ], [ 4.077413091206395, 2.3773106073910073, 14.444053215357878 ], [ -0.017842986959434114, -0.06654035115705256, 14.53047292019711 ], [ 2.7712003945747092, -0.02455840712611264, 14.522192608789954 ], [ 1.3227209141479594, 2.3827430302431156, 14.607250132456711 ], [ 0.2492888981836362, 1.222691283122488, 16.423639607513113 ], [ 1.440422931292296, 0.9001978537214468, 17.010560413307672 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HPd6Rh6S", "chemical_formula_reduced": "HPd6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk2Ng==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Pd", "Pd", "Rh", "Pd", "Rh", "Rh", "Pd", "Rh", "Rh", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -30715.048425988705 ]
[]
[]
[]
[]
39,693
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.482761
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9642918609931526, 1.9642918609931526, 0 ], [ 1.9642918609931526, 0, 1.9499994620045815 ], [ 0, 1.9642918609931526, 1.9499994620045815 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd2Rh2", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5Mw==", "lattice_vectors": [ [ 3.928583721986305, 0, 0 ], [ 0, 3.928583721986305, 0 ], [ 0, 0, 3.8999987240091776 ] ], "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": [ "Rh", "Rh", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -10123.47415421422 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.141717106903516, 2.4028083299607013, 9.999999292331042 ], [ 2.767850604127791, 0, 9.999999292331042 ], [ 1.3738665027757255, 2.4028083299607013, 9.999999292331042 ], [ 5.535701208255582, 3.2115251727303167, 12.262622732212193 ], [ 1.3939841013520653, 0.8087168427696154, 12.262622732212193 ], [ 2.767850604127791, 3.2115251727303167, 12.262622732212193 ], [ 4.161834705479857, 0.8087168427696154, 12.262622732212193 ], [ 2.7116038081082023, 1.573134388674155, 14.440981378056502 ], [ 6.8532929150137, 3.9759210186363916, 14.440812678068442 ], [ 5.504088110492742, 1.5873883876654435, 14.573844468654194 ], [ 4.110081909142242, 3.9902466176226135, 14.573840268654491 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd6Rh6", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk3NA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd" ], "system_name": "star" } ]
[ -30365.031081089535 ]
[]
[]
[ { "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": [ [ 5.495466211213902, 3.1881829032925495, 9.999999213548538 ], [ 4.1215998084381695, 0.7853745733318485, 9.999999213548538 ], [ 2.727615407086126, 3.1881829032925495, 9.999999213548538 ], [ 1.3537490043103935, 0.7853745733318485, 9.999999213548538 ], [ 5.515583913876444, 1.5940914540490834, 12.262622632212201 ], [ 6.8894503166521766, 3.996899784009784, 12.262622632212201 ], [ 2.7477331097486686, 1.5940914540490834, 12.262622632212201 ], [ 4.121599512524401, 3.996899784009784, 12.262622632212201 ], [ 4.129295247533859, 2.3540450745373795, 14.509374464827257 ], [ -0.04841370290118228, 0.013297525747335314, 14.509236314120683 ], [ 2.7546122390843095, -0.007623587018749373, 14.547209904050119 ], [ 1.33316072935664, 2.3792158421719996, 14.531704430862817 ], [ 3.350838957058064, 3.549753132479492, 16.318225885024432 ], [ 2.221477074079022, 2.894574252750515, 16.75203982750062 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HPd6Rh6S", "chemical_formula_reduced": "HPd6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk2MA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Pd", "Pd", "Rh", "Pd", "Rh", "Rh", "Pd", "Rh", "Rh", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -30715.451123176823 ]
[]
[]
[]
[]
39,716
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.813711
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9642918609931526, 1.9642918609931526, 0 ], [ 1.9642918609931526, 0, 1.9499994620045815 ], [ 0, 1.9642918609931526, 1.9499994620045815 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd2Rh2", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5Mw==", "lattice_vectors": [ [ 3.928583721986305, 0, 0 ], [ 0, 3.928583721986305, 0 ], [ 0, 0, 3.8999987240091776 ] ], "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": [ "Rh", "Rh", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -10123.47415421422 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.141717106903516, 2.4028083299607013, 9.999999292331042 ], [ 2.767850604127791, 0, 9.999999292331042 ], [ 1.3738665027757255, 2.4028083299607013, 9.999999292331042 ], [ 5.535701208255582, 3.2115251727303167, 12.262622732212193 ], [ 1.3939841013520653, 0.8087168427696154, 12.262622732212193 ], [ 2.767850604127791, 3.2115251727303167, 12.262622732212193 ], [ 4.161834705479857, 0.8087168427696154, 12.262622732212193 ], [ 2.7116038081082023, 1.573134388674155, 14.440981378056502 ], [ 6.8532929150137, 3.9759210186363916, 14.440812678068442 ], [ 5.504088110492742, 1.5873883876654435, 14.573844468654194 ], [ 4.110081909142242, 3.9902466176226135, 14.573840268654491 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd6Rh6", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk3NA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd" ], "system_name": "star" } ]
[ -30365.031081089535 ]
[]
[]
[ { "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": [ [ 5.495466211213902, 3.1881829032925495, 9.999999213548538 ], [ 4.1215998084381695, 0.7853745733318485, 9.999999213548538 ], [ 2.727615407086126, 3.1881829032925495, 9.999999213548538 ], [ 1.3537490043103935, 0.7853745733318485, 9.999999213548538 ], [ 5.515583913876444, 1.5940914540490834, 12.262622632212201 ], [ 6.8894503166521766, 3.996899784009784, 12.262622632212201 ], [ 2.7477331097486686, 1.5940914540490834, 12.262622632212201 ], [ 4.121599512524401, 3.996899784009784, 12.262622632212201 ], [ 4.082427799121588, 2.3683495067266187, 14.445162811029375 ], [ -0.06527986634461017, -0.03791228834001885, 14.402650848989003 ], [ 2.742159100519706, -0.03938392674663656, 14.616985158786724 ], [ 1.327029234199864, 2.3999101298317362, 14.616812697262025 ], [ 1.6704831622313427, 0.9690978059090708, 16.48977516870101 ], [ 2.7211360974810916, 1.579093782822951, 17.12334966185521 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HPd6Rh6S", "chemical_formula_reduced": "HPd6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk2NA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Pd", "Pd", "Rh", "Pd", "Rh", "Rh", "Pd", "Rh", "Rh", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -30714.78207307213 ]
[]
[]
[]
[]
39,748
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.273906
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8971281657461194, 1.8971281657461194 ], [ 1.8971281657461194, 0, 1.8971281657461194 ], [ 1.8971281657461194, 1.8971281657461194, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuFe3", "chemical_formula_reduced": "AuFe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQzMw==", "lattice_vectors": [ [ 3.79425673149221, 0, 0 ], [ 0, 3.79425673149221, 0 ], [ 0, 0, 3.79425673149221 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Au" ], "system_name": "bulk" } ]
[ -11847.792206089867 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3414722050681696, 2.323498035573245, 9.999999292331042 ], [ 1.3414722050681696, 2.323498035573245, 9.999999292331042 ], [ 2.682944410136339, 0, 9.999999292331042 ], [ 2.682944410136339, 1.5489986903821633, 12.190614237308012 ], [ 1.3414722050681696, 3.8724966259554154, 12.190614237308012 ], [ -1.3414722050681696, 3.8724966259554154, 12.190614237308012 ], [ 0, 1.5489986903821633, 12.190614237308012 ], [ -0.00004869999655365217, 3.170184175655891, 14.29735988822015 ], [ 1.4040936006366476, 0.7384330477433817, 14.297298888224468 ], [ 3.961816019634559, 0.7385055477382512, 14.297267088226718 ], [ 2.6830595101281935, 3.097896880771439, 14.53168637163759 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Fe9", "chemical_formula_reduced": "AuFe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTcyMA==", "lattice_vectors": [ [ 5.365888620272693, 0, 0 ], [ -2.682944810136311, 4.646995671146518, 0 ], [ 0, 0, 24.381228274616035 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Au", "Fe", "Fe", "Fe", "Au", "Fe", "Fe", "Fe", "Au" ], "system_name": "star" } ]
[ -35538.438343537426 ]
[]
[]
[ { "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": [ [ 5.365888956288947, 3.0979971156466775, 9.999999226030756 ], [ 2.6829446461526008, 3.0979971156466775, 9.999999226030756 ], [ 4.024416551220791, 0.7744992800734183, 9.999999226030756 ], [ 1.341472241084445, 0.7744992800734183, 9.999999226030756 ], [ 5.365888784256404, 1.548998555499841, 12.190614137308017 ], [ 4.0244168791882124, 3.8724963910731, 12.190614137308017 ], [ 2.682944474120057, 1.548998555499841, 12.190614137308017 ], [ 6.707361189324558, 3.8724963910731, 12.190614137308017 ], [ 0.04230169122228642, 0.006740899391595442, 14.2969162987076 ], [ 2.538381572981827, 0.03282904014949857, 14.24254625718012 ], [ 1.2974665149093758, 2.160086316443314, 14.251852718299912 ], [ 3.9769790936164506, 2.3206115400919534, 14.390881674384111 ], [ 3.9518593277013103, -0.34340034026950217, 16.03814345660211 ], [ 3.9891482360911055, 0.7180956498305484, 16.888434964826505 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Fe9S", "chemical_formula_reduced": "Au3Fe9HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe", "H", "S" ], "elements_ratios": [ 0.21428571428571427, 0.6428571428571429, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDQzOQ==", "lattice_vectors": [ [ 5.365888620272693, 0, 0 ], [ 2.682944810136311, 4.646995671146518, 0 ], [ 0, 0, 24.381228274616035 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Au", "Fe", "Fe", "Fe", "Au", "Fe", "Fe", "Fe", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -35887.101718820246 ]
[]
[]
[]
[]
39,797
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.993145
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0510408548541954, 2.0510408548541954 ], [ 2.0510408548541954, 0, 2.0510408548541954 ], [ 2.0510408548541954, 2.0510408548541954, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Rh", "chemical_formula_reduced": "Ag3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU3OQ==", "lattice_vectors": [ [ 4.102081709708391, 0, 0 ], [ 0, 4.102081709708391, 0 ], [ 0, 0, 4.102081709708391 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Rh" ], "system_name": "bulk" } ]
[ -14451.97270160115 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4503048973664172, 2.5120017222334234, 9.999999292331042 ], [ 1.4503048973664172, 2.5120017222334234, 9.999999292331042 ], [ 2.9006097947328344, 0, 9.999999292331042 ], [ 2.9006097947328344, 1.6746678814889442, 12.368337224731107 ], [ 1.4503048973664172, 4.186669603722367, 12.368337224731107 ], [ -1.4503048973664172, 4.186669603722367, 12.368337224731107 ], [ 0, 1.6746678814889442, 12.368337224731107 ], [ -0.000001199999915079725, 3.33586376393126, 14.783997253782333 ], [ 1.4386385981920051, 0.8440715402676731, 14.783994853782504 ], [ 4.362580791273678, 0.8440721402676307, 14.783995853782432 ], [ 2.9006091947328767, 3.3493384629776974, 14.644533863651725 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Rh3", "chemical_formula_reduced": "Ag3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTk5OQ==", "lattice_vectors": [ [ 5.801219589465669, 0, 0 ], [ -2.9006097947328344, 5.024003644466832, 0 ], [ 0, 0, 24.736674249462226 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Rh", "Ag", "Ag", "Ag", "Rh", "Ag", "Ag", "Ag", "Rh" ], "system_name": "star" } ]
[ -43351.70473249375 ]
[]
[]
[ { "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": [ [ 5.801219592366278, 3.349335764652556, 9.999999176102655 ], [ 4.350914694999862, 0.8373339424191399, 9.999999176102655 ], [ 2.900609797633444, 3.349335764652556, 9.999999176102655 ], [ 1.450304900267027, 0.8373339424191399, 9.999999176102655 ], [ 2.900609791832225, 1.6746678798142762, 12.368337124731113 ], [ 5.801219586565059, 1.6746678798142762, 12.368337124731113 ], [ 4.3509146891986425, 4.186669702047692, 12.368337124731113 ], [ 7.251524483931477, 4.186669702047692, 12.368337124731113 ], [ -0.028640139611966084, -0.01653441801024648, 14.794780284337847 ], [ 5.797672601983058, 5.02534255148609, 14.790671547481685 ], [ 7.25091128631904, 2.5082610395518117, 14.79067053327804 ], [ 4.363401646129598, 2.5192113629192954, 14.731685587216758 ], [ 4.320901589449486, 2.494672747518717, 16.956118922865944 ], [ 5.454125970329678, 3.1489405479876886, 17.324044349390032 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Rh3S", "chemical_formula_reduced": "Ag9HRh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Rh", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzU2Nw==", "lattice_vectors": [ [ 5.801219589465669, 0, 0 ], [ 2.9006097947328344, 5.024003644466832, 0 ], [ 0, 0, 24.736674249462226 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Rh", "Ag", "Ag", "Ag", "Rh", "Ag", "Ag", "Ag", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -43701.63515824636 ]
[]
[]
[]
[]
39,838
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.846469
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9642918609931526, 1.9642918609931526, 0 ], [ 1.9642918609931526, 0, 1.9499994620045815 ], [ 0, 1.9642918609931526, 1.9499994620045815 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd2Rh2", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5Mw==", "lattice_vectors": [ [ 3.928583721986305, 0, 0 ], [ 0, 3.928583721986305, 0 ], [ 0, 0, 3.8999987240091776 ] ], "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": [ "Rh", "Rh", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -10123.47415421422 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.141717106903516, 2.4028083299607013, 9.999999292331042 ], [ 2.767850604127791, 0, 9.999999292331042 ], [ 1.3738665027757255, 2.4028083299607013, 9.999999292331042 ], [ 5.535701208255582, 3.2115251727303167, 12.262622732212193 ], [ 1.3939841013520653, 0.8087168427696154, 12.262622732212193 ], [ 2.767850604127791, 3.2115251727303167, 12.262622732212193 ], [ 4.161834705479857, 0.8087168427696154, 12.262622732212193 ], [ 2.7116038081082023, 1.573134388674155, 14.440981378056502 ], [ 6.8532929150137, 3.9759210186363916, 14.440812678068442 ], [ 5.504088110492742, 1.5873883876654435, 14.573844468654194 ], [ 4.110081909142242, 3.9902466176226135, 14.573840268654491 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd6Rh6", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk3NA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd" ], "system_name": "star" } ]
[ -30365.031081089535 ]
[]
[]
[ { "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": [ [ 5.495466211213902, 3.1881829032925495, 9.999999213548538 ], [ 4.1215998084381695, 0.7853745733318485, 9.999999213548538 ], [ 2.727615407086126, 3.1881829032925495, 9.999999213548538 ], [ 1.3537490043103935, 0.7853745733318485, 9.999999213548538 ], [ 5.515583913876444, 1.5940914540490834, 12.262622632212201 ], [ 6.8894503166521766, 3.996899784009784, 12.262622632212201 ], [ 2.7477331097486686, 1.5940914540490834, 12.262622632212201 ], [ 4.121599512524401, 3.996899784009784, 12.262622632212201 ], [ 4.0120311304850675, 2.3275713408352887, 14.485644941145436 ], [ -0.10842347402174776, -0.06290242245562551, 14.39643713284881 ], [ 2.661214991321218, -0.09411262960513488, 14.612526567298636 ], [ 1.2392351575430636, 2.3569504975081847, 14.612525684389803 ], [ 2.80932897273035, 1.629827076767924, 16.380741225708356 ], [ 3.824549342557203, 2.218800330957062, 17.09252817300028 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HPd6Rh6S", "chemical_formula_reduced": "HPd6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk1Ng==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Pd", "Pd", "Rh", "Pd", "Rh", "Rh", "Pd", "Rh", "Rh", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -30714.814831360538 ]
[]
[]
[]
[]
39,844
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.076168
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0510408548541954, 2.0510408548541954 ], [ 2.0510408548541954, 0, 2.0510408548541954 ], [ 2.0510408548541954, 2.0510408548541954, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Rh", "chemical_formula_reduced": "Ag3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU3OQ==", "lattice_vectors": [ [ 4.102081709708391, 0, 0 ], [ 0, 4.102081709708391, 0 ], [ 0, 0, 4.102081709708391 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Rh" ], "system_name": "bulk" } ]
[ -14451.97270160115 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4503048973664172, 2.5120017222334234, 9.999999292331042 ], [ 1.4503048973664172, 2.5120017222334234, 9.999999292331042 ], [ 2.9006097947328344, 0, 9.999999292331042 ], [ 2.9006097947328344, 1.6746678814889442, 12.368337224731107 ], [ 1.4503048973664172, 4.186669603722367, 12.368337224731107 ], [ -1.4503048973664172, 4.186669603722367, 12.368337224731107 ], [ 0, 1.6746678814889442, 12.368337224731107 ], [ -0.000001199999915079725, 3.33586376393126, 14.783997253782333 ], [ 1.4386385981920051, 0.8440715402676731, 14.783994853782504 ], [ 4.362580791273678, 0.8440721402676307, 14.783995853782432 ], [ 2.9006091947328767, 3.3493384629776974, 14.644533863651725 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Rh3", "chemical_formula_reduced": "Ag3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTk5OQ==", "lattice_vectors": [ [ 5.801219589465669, 0, 0 ], [ -2.9006097947328344, 5.024003644466832, 0 ], [ 0, 0, 24.736674249462226 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Rh", "Ag", "Ag", "Ag", "Rh", "Ag", "Ag", "Ag", "Rh" ], "system_name": "star" } ]
[ -43351.70473249375 ]
[]
[]
[ { "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": [ [ 5.801219592366278, 3.349335764652556, 9.999999176102655 ], [ 4.350914694999862, 0.8373339424191399, 9.999999176102655 ], [ 2.900609797633444, 3.349335764652556, 9.999999176102655 ], [ 1.450304900267027, 0.8373339424191399, 9.999999176102655 ], [ 2.900609791832225, 1.6746678798142762, 12.368337124731113 ], [ 5.801219586565059, 1.6746678798142762, 12.368337124731113 ], [ 4.3509146891986425, 4.186669702047692, 12.368337124731113 ], [ 7.251524483931477, 4.186669702047692, 12.368337124731113 ], [ 0.019708985116786207, 0.01137946371078662, 14.748925218654739 ], [ 5.830887476040713, 5.035226369311919, 14.779706126100338 ], [ 7.2760770755188755, 2.532084091137312, 14.779706225047034 ], [ 4.368981288136845, 2.522432814344171, 14.670242533098634 ], [ -0.5385646062509619, -0.31094061458370037, 17.110131287256987 ], [ 6.327278268797617, 0.30371837824061165, 17.668084859569092 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Rh3S", "chemical_formula_reduced": "Ag9HRh3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Rh", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MzU3OQ==", "lattice_vectors": [ [ 5.801219589465669, 0, 0 ], [ 2.9006097947328344, 5.024003644466832, 0 ], [ 0, 0, 24.736674249462226 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Rh", "Ag", "Ag", "Ag", "Rh", "Ag", "Ag", "Ag", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -43700.56584528394 ]
[]
[]
[]
[]
39,889
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.307654
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.758867375530407, 1.758867375530407 ], [ 1.758867375530407, 0, 1.758867375530407 ], [ 1.758867375530407, 1.758867375530407, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Cu", "chemical_formula_reduced": "Co3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk4OQ==", "lattice_vectors": [ [ 3.517734751060814, 0, 0 ], [ 0, 3.517734751060814, 0 ], [ 0, 0, 3.517734751060814 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Cu" ], "system_name": "bulk" } ]
[ -17735.445229408873 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2437070119867093, 2.154163747556508, 9.999999292331042 ], [ 1.2437070119867093, 2.154163747556508, 9.999999292331042 ], [ 2.4874141239734118, 0, 9.999999292331042 ], [ 2.4874141239734118, 1.4361091983710028, 12.03096434860594 ], [ 1.2437070119867093, 3.5902729459275107, 12.03096434860594 ], [ -1.2437070119867093, 3.5902729459275107, 12.03096434860594 ], [ 0, 1.4361091983710028, 12.03096434860594 ], [ -0.00007979999435280172, 2.8964352950282506, 14.05503530536871 ], [ 1.2645390105124932, 0.7059105500448982, 14.055126305362272 ], [ 3.71025983743641, 0.7059860500395552, 14.055111205363339 ], [ 2.4874894239680825, 2.872392896729657, 14.197386995294924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Cu3", "chemical_formula_reduced": "Co3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAyNA==", "lattice_vectors": [ [ 4.9748286479467945, 0, 0 ], [ -2.4874138239734327, 4.308327695113002, 0 ], [ 0, 0, 24.061928297211907 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Cu", "Co", "Co", "Co", "Cu", "Co", "Co", "Co", "Cu" ], "system_name": "star" } ]
[ -53204.20927096128 ]
[]
[]
[ { "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": [ [ 4.974828317100899, 2.872218464844777, 9.999999092357417 ], [ 3.7311214051141826, 0.7180546172882762, 9.999999092357417 ], [ 2.4874139931275017, 2.872218464844777, 9.999999092357417 ], [ 1.2437070811407853, 0.7180546172882762, 9.999999092357417 ], [ 2.4874141548193283, 1.4361092302682248, 12.030964148605953 ], [ 4.974828478792726, 1.4361092302682248, 12.030964148605953 ], [ 3.7311210668060446, 3.590273077824726, 12.030964148605953 ], [ 6.218535390779442, 3.590273077824726, 12.030964148605953 ], [ -0.013170785971785295, -0.00636459341245345, 14.083456040572093 ], [ 2.538539614885588, 0.028115164239592965, 14.092262682266943 ], [ 1.2937338325172643, 2.1853051079275705, 14.093847304616885 ], [ 3.7919256968598845, 2.1900331055151367, 14.118372449095746 ], [ 1.3855836703189128, 0.7978772405177086, 15.849236943126032 ], [ 0.13711494689983816, 0.07949857667017211, 15.883088779756031 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Cu3S", "chemical_formula_reduced": "Co9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDI2OQ==", "lattice_vectors": [ [ 4.9748286479467945, 0, 0 ], [ 2.4874138239734327, 4.308327695113002, 0 ], [ 0, 0, 24.061928297211907 ] ], "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": [ "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": [ "Co", "Co", "Co", "Cu", "Co", "Co", "Co", "Cu", "Co", "Co", "Co", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -53554.45420629677 ]
[]
[]
[]
[]
39,946
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.25963
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9618434611664184, 1.9618434611664184 ], [ 1.9618434611664184, 0, 1.9618434611664184 ], [ 1.9618434611664184, 1.9618434611664184, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FePd3", "chemical_formula_reduced": "FePd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk4Nw==", "lattice_vectors": [ [ 3.9236867223328513, 0, 0 ], [ 0, 3.9236867223328513, 0 ], [ 0, 0, 3.9236867223328513 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Fe" ], "system_name": "bulk" } ]
[ -11576.034755064764 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.387232801829834, 2.402757729964282, 9.999999292331042 ], [ 1.387232801829834, 2.402757729964282, 9.999999292331042 ], [ 2.774465603659668, 0, 9.999999292331042 ], [ 2.774465603659668, 1.6018384866428548, 12.265341032019828 ], [ 1.387232801829834, 4.004596216607137, 12.265341032019828 ], [ -1.387232801829834, 4.004596216607137, 12.265341032019828 ], [ 0, 1.6018384866428548, 12.265341032019828 ], [ -9.999999292331041e-8, 3.1825951747776027, 14.539680471071875 ], [ 1.3689755031218462, 0.8114600425754877, 14.539680471071875 ], [ 4.1799558041974825, 0.8114602425754736, 14.53967997107191 ], [ 2.7744654036596823, 3.203677373285681, 14.378306082491841 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Pd9", "chemical_formula_reduced": "FePd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAyMA==", "lattice_vectors": [ [ 5.548931607319307, 0, 0 ], [ -2.7744658036596537, 4.80551565992855, 0 ], [ 0, 0, 24.530682264039644 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe" ], "system_name": "star" } ]
[ -34723.32628986728 ]
[]
[]
[ { "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": [ [ 5.5489316100937724, 3.2036771082208717, 9.999999397452884 ], [ 4.1616987082639465, 0.8009192782565968, 9.999999397452884 ], [ 2.774465806434119, 3.2036771082208717, 9.999999397452884 ], [ 1.3872329046042926, 0.8009192782565968, 9.999999397452884 ], [ 2.7744658008851877, 1.601838551707678, 12.265341132019822 ], [ 5.548931604544841, 1.601838551707678, 12.265341132019822 ], [ 4.1616987027150145, 4.004596381671953, 12.265341132019822 ], [ 6.936164506374668, 4.004596381671953, 12.265341132019822 ], [ -0.024714744391928136, -0.01427929664702243, 14.567410645624761 ], [ 5.573650391333446, 4.79122807857253, 14.567450974066404 ], [ 6.936154060510918, 2.4313156063206574, 14.567472021391785 ], [ 4.161753975622755, 2.402862373957457, 14.34132631091329 ], [ 1.3872341697606991, 0.8009195089213484, 16.358792124486317 ], [ 1.3872353378108024, 0.8009177356860699, 17.725788899801508 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Pd9S", "chemical_formula_reduced": "Fe3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDMwNw==", "lattice_vectors": [ [ 5.548931607319307, 0, 0 ], [ 2.7744658036596537, 4.80551565992855, 0 ], [ 0, 0, 24.530682264039644 ] ], "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": [ "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", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -35072.52320079441 ]
[]
[]
[]
[]
39,965
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.260251
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.758867375530407, 1.758867375530407 ], [ 1.758867375530407, 0, 1.758867375530407 ], [ 1.758867375530407, 1.758867375530407, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Cu", "chemical_formula_reduced": "Co3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk4OQ==", "lattice_vectors": [ [ 3.517734751060814, 0, 0 ], [ 0, 3.517734751060814, 0 ], [ 0, 0, 3.517734751060814 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Cu" ], "system_name": "bulk" } ]
[ -17735.445229408873 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2437070119867093, 2.154163747556508, 9.999999292331042 ], [ 1.2437070119867093, 2.154163747556508, 9.999999292331042 ], [ 2.4874141239734118, 0, 9.999999292331042 ], [ 2.4874141239734118, 1.4361091983710028, 12.03096434860594 ], [ 1.2437070119867093, 3.5902729459275107, 12.03096434860594 ], [ -1.2437070119867093, 3.5902729459275107, 12.03096434860594 ], [ 0, 1.4361091983710028, 12.03096434860594 ], [ -0.00007979999435280172, 2.8964352950282506, 14.05503530536871 ], [ 1.2645390105124932, 0.7059105500448982, 14.055126305362272 ], [ 3.71025983743641, 0.7059860500395552, 14.055111205363339 ], [ 2.4874894239680825, 2.872392896729657, 14.197386995294924 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co9Cu3", "chemical_formula_reduced": "Co3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAyNA==", "lattice_vectors": [ [ 4.9748286479467945, 0, 0 ], [ -2.4874138239734327, 4.308327695113002, 0 ], [ 0, 0, 24.061928297211907 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Cu", "Co", "Co", "Co", "Cu", "Co", "Co", "Co", "Cu" ], "system_name": "star" } ]
[ -53204.20927096128 ]
[]
[]
[ { "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": [ [ 4.974828317100899, 2.872218464844777, 9.999999092357417 ], [ 3.7311214051141826, 0.7180546172882762, 9.999999092357417 ], [ 2.4874139931275017, 2.872218464844777, 9.999999092357417 ], [ 1.2437070811407853, 0.7180546172882762, 9.999999092357417 ], [ 2.4874141548193283, 1.4361092302682248, 12.030964148605953 ], [ 4.974828478792726, 1.4361092302682248, 12.030964148605953 ], [ 3.7311210668060446, 3.590273077824726, 12.030964148605953 ], [ 6.218535390779442, 3.590273077824726, 12.030964148605953 ], [ 0.053894001347724554, 0.011847733136780647, 14.112035619969035 ], [ 2.4332551888957963, 0.011628331548907017, 14.112118417064307 ], [ 1.2433931476586937, 2.106108359770735, 14.068149117071608 ], [ 3.731262153176952, 2.1522633838935987, 14.11339706793402 ], [ 3.7307148735480475, -0.5164014223126878, 15.903774530770004 ], [ 3.730715756789153, -1.9113600612755164, 16.047666426012672 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo9Cu3S", "chemical_formula_reduced": "Co9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDI2NQ==", "lattice_vectors": [ [ 4.9748286479467945, 0, 0 ], [ 2.4874138239734327, 4.308327695113002, 0 ], [ 0, 0, 24.061928297211907 ] ], "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": [ "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": [ "Co", "Co", "Co", "Cu", "Co", "Co", "Co", "Cu", "Co", "Co", "Co", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -53554.40680311367 ]
[]
[]
[]
[]
39,966
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.021376
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9642918609931526, 1.9642918609931526, 0 ], [ 1.9642918609931526, 0, 1.9499994620045815 ], [ 0, 1.9642918609931526, 1.9499994620045815 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd2Rh2", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5Mw==", "lattice_vectors": [ [ 3.928583721986305, 0, 0 ], [ 0, 3.928583721986305, 0 ], [ 0, 0, 3.8999987240091776 ] ], "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": [ "Rh", "Rh", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -10123.47415421422 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.141717106903516, 2.4028083299607013, 9.999999292331042 ], [ 2.767850604127791, 0, 9.999999292331042 ], [ 1.3738665027757255, 2.4028083299607013, 9.999999292331042 ], [ 5.535701208255582, 3.2115251727303167, 12.262622732212193 ], [ 1.3939841013520653, 0.8087168427696154, 12.262622732212193 ], [ 2.767850604127791, 3.2115251727303167, 12.262622732212193 ], [ 4.161834705479857, 0.8087168427696154, 12.262622732212193 ], [ 2.7116038081082023, 1.573134388674155, 14.440981378056502 ], [ 6.8532929150137, 3.9759210186363916, 14.440812678068442 ], [ 5.504088110492742, 1.5873883876654435, 14.573844468654194 ], [ 4.110081909142242, 3.9902466176226135, 14.573840268654491 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd6Rh6", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk3NA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd" ], "system_name": "star" } ]
[ -30365.031081089535 ]
[]
[]
[ { "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": [ [ 5.495466211213902, 3.1881829032925495, 9.999999213548538 ], [ 4.1215998084381695, 0.7853745733318485, 9.999999213548538 ], [ 2.727615407086126, 3.1881829032925495, 9.999999213548538 ], [ 1.3537490043103935, 0.7853745733318485, 9.999999213548538 ], [ 5.515583913876444, 1.5940914540490834, 12.262622632212201 ], [ 6.8894503166521766, 3.996899784009784, 12.262622632212201 ], [ 2.7477331097486686, 1.5940914540490834, 12.262622632212201 ], [ 4.121599512524401, 3.996899784009784, 12.262622632212201 ], [ 4.13257069950766, 2.323012300366188, 14.496564414195499 ], [ -0.07379593451397341, 0.031661031659609915, 14.496566204538402 ], [ 2.706648701432962, -0.035525444268602414, 14.554089382498262 ], [ 1.2948997934844588, 2.356993253079608, 14.610857354580693 ], [ 2.852742420972811, 3.260765956978204, 16.121325860853077 ], [ 2.767384734869889, 3.211273828870455, 17.492581374077574 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HPd6Rh6S", "chemical_formula_reduced": "HPd6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk1Mg==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Pd", "Pd", "Rh", "Pd", "Rh", "Rh", "Pd", "Rh", "Rh", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -30714.98973756444 ]
[]
[]
[]
[]
39,982
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.442536
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9618434611664184, 1.9618434611664184 ], [ 1.9618434611664184, 0, 1.9618434611664184 ], [ 1.9618434611664184, 1.9618434611664184, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FePd3", "chemical_formula_reduced": "FePd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk4Nw==", "lattice_vectors": [ [ 3.9236867223328513, 0, 0 ], [ 0, 3.9236867223328513, 0 ], [ 0, 0, 3.9236867223328513 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Fe" ], "system_name": "bulk" } ]
[ -11576.034755064764 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.387232801829834, 2.402757729964282, 9.999999292331042 ], [ 1.387232801829834, 2.402757729964282, 9.999999292331042 ], [ 2.774465603659668, 0, 9.999999292331042 ], [ 2.774465603659668, 1.6018384866428548, 12.265341032019828 ], [ 1.387232801829834, 4.004596216607137, 12.265341032019828 ], [ -1.387232801829834, 4.004596216607137, 12.265341032019828 ], [ 0, 1.6018384866428548, 12.265341032019828 ], [ -9.999999292331041e-8, 3.1825951747776027, 14.539680471071875 ], [ 1.3689755031218462, 0.8114600425754877, 14.539680471071875 ], [ 4.1799558041974825, 0.8114602425754736, 14.53967997107191 ], [ 2.7744654036596823, 3.203677373285681, 14.378306082491841 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Pd9", "chemical_formula_reduced": "FePd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAyMA==", "lattice_vectors": [ [ 5.548931607319307, 0, 0 ], [ -2.7744658036596537, 4.80551565992855, 0 ], [ 0, 0, 24.530682264039644 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe" ], "system_name": "star" } ]
[ -34723.32628986728 ]
[]
[]
[ { "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": [ [ 5.5489316100937724, 3.2036771082208717, 9.999999397452884 ], [ 4.1616987082639465, 0.8009192782565968, 9.999999397452884 ], [ 2.774465806434119, 3.2036771082208717, 9.999999397452884 ], [ 1.3872329046042926, 0.8009192782565968, 9.999999397452884 ], [ 2.7744658008851877, 1.601838551707678, 12.265341132019822 ], [ 5.548931604544841, 1.601838551707678, 12.265341132019822 ], [ 4.1616987027150145, 4.004596381671953, 12.265341132019822 ], [ 6.936164506374668, 4.004596381671953, 12.265341132019822 ], [ 0.01111283145764936, 0.006416185149182462, 14.553872063960508 ], [ 5.5378142007675475, 4.811940595921748, 14.553878270223121 ], [ 6.93617155351781, 2.3899142580089068, 14.553887690005112 ], [ 4.161676448724803, 2.4027603480544806, 14.327959861046484 ], [ 6.936169370013221, 4.004602095430073, 16.304524294362473 ], [ 6.936162505984825, 4.004595492651556, 17.66712347879887 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Pd9S", "chemical_formula_reduced": "Fe3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDMwMQ==", "lattice_vectors": [ [ 5.548931607319307, 0, 0 ], [ 2.7744658036596537, 4.80551565992855, 0 ], [ 0, 0, 24.530682264039644 ] ], "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": [ "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", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -35072.70610714517 ]
[]
[]
[]
[]
39,989
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.715257
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9618434611664184, 1.9618434611664184 ], [ 1.9618434611664184, 0, 1.9618434611664184 ], [ 1.9618434611664184, 1.9618434611664184, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FePd3", "chemical_formula_reduced": "FePd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk4Nw==", "lattice_vectors": [ [ 3.9236867223328513, 0, 0 ], [ 0, 3.9236867223328513, 0 ], [ 0, 0, 3.9236867223328513 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Fe" ], "system_name": "bulk" } ]
[ -11576.034755064764 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.387232801829834, 2.402757729964282, 9.999999292331042 ], [ 1.387232801829834, 2.402757729964282, 9.999999292331042 ], [ 2.774465603659668, 0, 9.999999292331042 ], [ 2.774465603659668, 1.6018384866428548, 12.265341032019828 ], [ 1.387232801829834, 4.004596216607137, 12.265341032019828 ], [ -1.387232801829834, 4.004596216607137, 12.265341032019828 ], [ 0, 1.6018384866428548, 12.265341032019828 ], [ -9.999999292331041e-8, 3.1825951747776027, 14.539680471071875 ], [ 1.3689755031218462, 0.8114600425754877, 14.539680471071875 ], [ 4.1799558041974825, 0.8114602425754736, 14.53967997107191 ], [ 2.7744654036596823, 3.203677373285681, 14.378306082491841 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Pd9", "chemical_formula_reduced": "FePd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAyMA==", "lattice_vectors": [ [ 5.548931607319307, 0, 0 ], [ -2.7744658036596537, 4.80551565992855, 0 ], [ 0, 0, 24.530682264039644 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe" ], "system_name": "star" } ]
[ -34723.32628986728 ]
[]
[]
[ { "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": [ [ 5.5489316100937724, 3.2036771082208717, 9.999999397452884 ], [ 4.1616987082639465, 0.8009192782565968, 9.999999397452884 ], [ 2.774465806434119, 3.2036771082208717, 9.999999397452884 ], [ 1.3872329046042926, 0.8009192782565968, 9.999999397452884 ], [ 2.7744658008851877, 1.601838551707678, 12.265341132019822 ], [ 5.548931604544841, 1.601838551707678, 12.265341132019822 ], [ 4.1616987027150145, 4.004596381671953, 12.265341132019822 ], [ 6.936164506374668, 4.004596381671953, 12.265341132019822 ], [ 0.022831800459424248, -0.06582432924540822, 14.551051354399014 ], [ 5.526098991166936, 4.739688956758405, 14.551052065788799 ], [ 6.936163241218262, 2.385655561975921, 14.509660145478525 ], [ 4.161698666646959, 2.4650424452076733, 14.434996966445349 ], [ 4.161698258800486, 0.9382589455559343, 16.201270457966462 ], [ 4.161698760978797, 0.8806151177011572, 17.561946608628137 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Pd9S", "chemical_formula_reduced": "Fe3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDMwMw==", "lattice_vectors": [ [ 5.548931607319307, 0, 0 ], [ 2.7744658036596537, 4.80551565992855, 0 ], [ 0, 0, 24.530682264039644 ] ], "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": [ "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", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -35072.97882738951 ]
[]
[]
[]
[]
40,011
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.830822
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9618434611664184, 1.9618434611664184 ], [ 1.9618434611664184, 0, 1.9618434611664184 ], [ 1.9618434611664184, 1.9618434611664184, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FePd3", "chemical_formula_reduced": "FePd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk4Nw==", "lattice_vectors": [ [ 3.9236867223328513, 0, 0 ], [ 0, 3.9236867223328513, 0 ], [ 0, 0, 3.9236867223328513 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Fe" ], "system_name": "bulk" } ]
[ -11576.034755064764 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.387232801829834, 2.402757729964282, 9.999999292331042 ], [ 1.387232801829834, 2.402757729964282, 9.999999292331042 ], [ 2.774465603659668, 0, 9.999999292331042 ], [ 2.774465603659668, 1.6018384866428548, 12.265341032019828 ], [ 1.387232801829834, 4.004596216607137, 12.265341032019828 ], [ -1.387232801829834, 4.004596216607137, 12.265341032019828 ], [ 0, 1.6018384866428548, 12.265341032019828 ], [ -9.999999292331041e-8, 3.1825951747776027, 14.539680471071875 ], [ 1.3689755031218462, 0.8114600425754877, 14.539680471071875 ], [ 4.1799558041974825, 0.8114602425754736, 14.53967997107191 ], [ 2.7744654036596823, 3.203677373285681, 14.378306082491841 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Pd9", "chemical_formula_reduced": "FePd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAyMA==", "lattice_vectors": [ [ 5.548931607319307, 0, 0 ], [ -2.7744658036596537, 4.80551565992855, 0 ], [ 0, 0, 24.530682264039644 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe" ], "system_name": "star" } ]
[ -34723.32628986728 ]
[]
[]
[ { "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": [ [ 5.5489316100937724, 3.2036771082208717, 9.999999397452884 ], [ 4.1616987082639465, 0.8009192782565968, 9.999999397452884 ], [ 2.774465806434119, 3.2036771082208717, 9.999999397452884 ], [ 1.3872329046042926, 0.8009192782565968, 9.999999397452884 ], [ 2.7744658008851877, 1.601838551707678, 12.265341132019822 ], [ 5.548931604544841, 1.601838551707678, 12.265341132019822 ], [ 4.1616987027150145, 4.004596381671953, 12.265341132019822 ], [ 6.936164506374668, 4.004596381671953, 12.265341132019822 ], [ -0.09867075225866066, -0.056968244435725894, 14.485014365253303 ], [ 5.478285073820551, 4.736506494401587, 14.57614055123684 ], [ 6.841079925958583, 2.376071994178061, 14.576136258367445 ], [ 4.113767103627102, 2.3750802943278684, 14.42337253844884 ], [ 2.916320666688817, 1.6837442075284565, 16.34690850530101 ], [ 3.9986743992552114, 2.308651190936658, 16.909159739795214 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Pd9S", "chemical_formula_reduced": "Fe3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDMwNQ==", "lattice_vectors": [ [ 5.548931607319307, 0, 0 ], [ 2.7744658036596537, 4.80551565992855, 0 ], [ 0, 0, 24.530682264039644 ] ], "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": [ "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", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "Pd", "Pd", "Pd", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -35073.09439291227 ]
[]
[]
[]
[]
40,035
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.773956
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9642918609931526, 1.9642918609931526, 0 ], [ 1.9642918609931526, 0, 1.9499994620045815 ], [ 0, 1.9642918609931526, 1.9499994620045815 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd2Rh2", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5Mw==", "lattice_vectors": [ [ 3.928583721986305, 0, 0 ], [ 0, 3.928583721986305, 0 ], [ 0, 0, 3.8999987240091776 ] ], "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": [ "Rh", "Rh", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -10123.47415421422 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.141717106903516, 2.4028083299607013, 9.999999292331042 ], [ 2.767850604127791, 0, 9.999999292331042 ], [ 1.3738665027757255, 2.4028083299607013, 9.999999292331042 ], [ 5.535701208255582, 3.2115251727303167, 12.262622732212193 ], [ 1.3939841013520653, 0.8087168427696154, 12.262622732212193 ], [ 2.767850604127791, 3.2115251727303167, 12.262622732212193 ], [ 4.161834705479857, 0.8087168427696154, 12.262622732212193 ], [ 2.7116038081082023, 1.573134388674155, 14.440981378056502 ], [ 6.8532929150137, 3.9759210186363916, 14.440812678068442 ], [ 5.504088110492742, 1.5873883876654435, 14.573844468654194 ], [ 4.110081909142242, 3.9902466176226135, 14.573840268654491 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd6Rh6", "chemical_formula_reduced": "PdRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk3NA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Pd", "Pd" ], "system_name": "star" } ]
[ -30365.031081089535 ]
[]
[]
[ { "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": [ [ 5.495466211213902, 3.1881829032925495, 9.999999213548538 ], [ 4.1215998084381695, 0.7853745733318485, 9.999999213548538 ], [ 2.727615407086126, 3.1881829032925495, 9.999999213548538 ], [ 1.3537490043103935, 0.7853745733318485, 9.999999213548538 ], [ 5.515583913876444, 1.5940914540490834, 12.262622632212201 ], [ 6.8894503166521766, 3.996899784009784, 12.262622632212201 ], [ 2.7477331097486686, 1.5940914540490834, 12.262622632212201 ], [ 4.121599512524401, 3.996899784009784, 12.262622632212201 ], [ 4.169932880736258, 2.419159993292, 14.501636627320105 ], [ -0.015895030620625944, -0.009228552453979943, 14.441078474784018 ], [ 2.7757850396613883, 0.024312148105991627, 14.563476248446502 ], [ 1.3989045653081864, 2.3976304269837523, 14.563497168480714 ], [ 4.788155901605554, 2.777951965736192, 16.65355654691974 ], [ 3.763774796287505, 2.1834505223661465, 17.32544793438659 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HPd6Rh6S", "chemical_formula_reduced": "HPd6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjk3MA==", "lattice_vectors": [ [ 5.535701608255553, 0, 0 ], [ 2.747732805551465, 4.8056166599214025, 0 ], [ 0, 0, 24.525245264424402 ] ], "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": [ "Rh", "Pd", "Pd", "Rh", "Pd", "Rh", "Rh", "Pd", "Rh", "Rh", "Pd", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -30714.742318056644 ]
[]
[]
[]
[]
40,140
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.261799
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9217291640051828, 1.9217291640051828 ], [ 1.9217291640051828, 0, 1.9217291640051828 ], [ 1.9217291640051828, 1.9217291640051828, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh3Ru", "chemical_formula_reduced": "Rh3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Rh", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQzOQ==", "lattice_vectors": [ [ 3.843458728010338, 0, 0 ], [ 0, 3.843458728010338, 0 ], [ 0, 0, 3.843458728010338 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ru" ], "system_name": "bulk" } ]
[ -9685.327379438715 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3588677038371442, 2.3536279334410453, 9.999999292331042 ], [ 1.3588677038371442, 2.3536279334410453, 9.999999292331042 ], [ 2.7177354076742883, 0, 9.999999292331042 ], [ 2.7177354076742883, 1.569085288960697, 12.219020935297758 ], [ 1.3588677038371442, 3.92271312240175, 12.219020935297758 ], [ -1.3588677038371442, 3.92271312240175, 12.219020935297758 ], [ 0, 1.569085288960697, 12.219020935297758 ], [ -0.0000014999998938496564, 3.1177886793637577, 14.378445182481997 ], [ 1.3412152050863566, 0.7947309437593542, 14.378447282481847 ], [ 4.094253110262397, 0.79473114375934, 14.378446182481925 ], [ 2.7177331076744506, 3.13816667792167, 14.358355183903702 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh9Ru3", "chemical_formula_reduced": "Rh3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTczMg==", "lattice_vectors": [ [ 5.43547061534859, 0, 0 ], [ -2.7177358076742597, 4.707255666882105, 0 ], [ 0, 0, 24.43804227059549 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru" ], "system_name": "star" } ]
[ -29049.052548390497 ]
[]
[]
[ { "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": [ [ 1.3588677398882103, 0.7845426127161027, 9.999999438449583 ], [ 2.71773564372534, 3.1381704461571553, 9.999999438449583 ], [ 4.0766030475625055, 0.7845426127161027, 9.999999438449583 ], [ 5.435470951399635, 3.1381704461571553, 9.999999438449583 ], [ 5.43547077929751, 1.56908522072495, 12.219021135297744 ], [ 4.076603375460344, 3.9227130541660022, 12.219021135297744 ], [ 6.794338683134639, 3.9227130541660022, 12.219021135297744 ], [ 2.7177354716232145, 1.56908522072495, 12.219021135297744 ], [ 2.7211713836989295, -0.001964083597983891, 14.36157695546052 ], [ 1.3518259760549685, 2.3687760081253515, 14.446176887887418 ], [ 4.103317618483761, 2.338219780585897, 14.316712766566726 ], [ -0.016615948462225822, -0.0014433622688577255, 14.446168921085638 ], [ 2.106272808426601, 3.4912455337212775, 16.383038341647694 ], [ 6.416901423181178, 4.14069013003888, 16.809508596793275 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HRh9Ru3S", "chemical_formula_reduced": "HRh9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDQyMQ==", "lattice_vectors": [ [ 5.43547061534859, 0, 0 ], [ 2.7177358076742597, 4.707255666882105, 0 ], [ 0, 0, 24.43804227059549 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "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", "Rh", "Rh", "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -29399.25162832641 ]
[]
[]
[]
[]
40,272
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.999855
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.883766766691664, 1.883766766691664 ], [ 1.883766766691664, 0, 1.883766766691664 ], [ 1.883766766691664, 1.883766766691664, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeRu3", "chemical_formula_reduced": "FeRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAwNQ==", "lattice_vectors": [ [ 3.767533733383314, 0, 0 ], [ 0, 3.767533733383314, 0 ], [ 0, 0, 3.767533733383314 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Fe" ], "system_name": "bulk" } ]
[ -11385.14226600635 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3320242057367753, 2.3071336367313027, 9.999999292331042 ], [ 1.3320242057367753, 2.3071336367313027, 9.999999292331042 ], [ 2.6640484114735505, 0, 9.999999292331042 ], [ 2.6640484114735505, 1.5380890911542018, 12.175185738399838 ], [ 1.3320242057367753, 3.8452227278855045, 12.175185738399838 ], [ -1.3320242057367753, 3.8452227278855045, 12.175185738399838 ], [ 0, 1.5380890911542018, 12.175185738399838 ], [ 0.000014899998945573253, 3.0836541817793504, 14.289868488750294 ], [ 1.3384940052789274, 0.7653171458408775, 14.289882888749275 ], [ 3.989603117668152, 0.7653000458420877, 14.289871288750097 ], [ 2.6640816114712007, 3.0761720823088354, 14.242450992105884 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Ru9", "chemical_formula_reduced": "FeRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA1NA==", "lattice_vectors": [ [ 5.328096622947115, 0, 0 ], [ -2.664048811473522, 4.614267673462577, 0 ], [ 0, 0, 24.35037127679969 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe" ], "system_name": "star" } ]
[ -34148.70778964607 ]
[]
[]
[ { "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": [ [ 5.328096958944473, 3.0761784505131406, 9.9999992121349 ], [ 1.3320242417341546, 0.7690446137818521, 9.9999992121349 ], [ 3.996072553207712, 0.7690446137818521, 9.9999992121349 ], [ 2.6640486474709153, 3.0761784505131406, 9.9999992121349 ], [ 2.6640484754761635, 1.5380892229494365, 12.175185638399846 ], [ 5.328096786949722, 1.5380892229494365, 12.175185638399846 ], [ 3.9960728812129247, 3.845223059680725, 12.175185638399846 ], [ 6.660121192686482, 3.845223059680725, 12.175185638399846 ], [ 0.012217988069608849, 0.016880929141948962, 14.30148589403392 ], [ 5.315882735000626, 4.631144135993417, 14.301491762473397 ], [ 6.660116849138597, 2.3349169976192163, 14.248556685157734 ], [ 3.9960693488814276, 2.347335846864109, 14.249251693454717 ], [ 3.996081419830271, 0.9227372874470179, 16.035739961132066 ], [ 3.996090570447202, 0.9191472072406247, 17.410458166488166 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Ru9S", "chemical_formula_reduced": "Fe3HRu9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Ru", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDE5NQ==", "lattice_vectors": [ [ 5.328096622947115, 0, 0 ], [ 2.664048811473522, 4.614267673462577, 0 ], [ 0, 0, 24.35037127679969 ] ], "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": [ "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", "Fe", "Ru", "Ru", "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -34498.644925181696 ]
[]
[]
[]
[]
40,303
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.107109
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.883766766691664, 1.883766766691664 ], [ 1.883766766691664, 0, 1.883766766691664 ], [ 1.883766766691664, 1.883766766691664, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeRu3", "chemical_formula_reduced": "FeRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAwNQ==", "lattice_vectors": [ [ 3.767533733383314, 0, 0 ], [ 0, 3.767533733383314, 0 ], [ 0, 0, 3.767533733383314 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Fe" ], "system_name": "bulk" } ]
[ -11385.14226600635 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3320242057367753, 2.3071336367313027, 9.999999292331042 ], [ 1.3320242057367753, 2.3071336367313027, 9.999999292331042 ], [ 2.6640484114735505, 0, 9.999999292331042 ], [ 2.6640484114735505, 1.5380890911542018, 12.175185738399838 ], [ 1.3320242057367753, 3.8452227278855045, 12.175185738399838 ], [ -1.3320242057367753, 3.8452227278855045, 12.175185738399838 ], [ 0, 1.5380890911542018, 12.175185738399838 ], [ 0.000014899998945573253, 3.0836541817793504, 14.289868488750294 ], [ 1.3384940052789274, 0.7653171458408775, 14.289882888749275 ], [ 3.989603117668152, 0.7653000458420877, 14.289871288750097 ], [ 2.6640816114712007, 3.0761720823088354, 14.242450992105884 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Ru9", "chemical_formula_reduced": "FeRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA1NA==", "lattice_vectors": [ [ 5.328096622947115, 0, 0 ], [ -2.664048811473522, 4.614267673462577, 0 ], [ 0, 0, 24.35037127679969 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe" ], "system_name": "star" } ]
[ -34148.70778964607 ]
[]
[]
[ { "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": [ [ 5.328096958944473, 3.0761784505131406, 9.9999992121349 ], [ 1.3320242417341546, 0.7690446137818521, 9.9999992121349 ], [ 3.996072553207712, 0.7690446137818521, 9.9999992121349 ], [ 2.6640486474709153, 3.0761784505131406, 9.9999992121349 ], [ 2.6640484754761635, 1.5380892229494365, 12.175185638399846 ], [ 5.328096786949722, 1.5380892229494365, 12.175185638399846 ], [ 3.9960728812129247, 3.845223059680725, 12.175185638399846 ], [ 6.660121192686482, 3.845223059680725, 12.175185638399846 ], [ 0.016415848074854307, 0.009485942269089264, 14.227415473661873 ], [ 5.371407297649073, 4.5715288589338465, 14.318087684965986 ], [ 6.644758840435248, 2.3660004534751087, 14.31808086686203 ], [ 4.050600314938649, 2.3386192599012867, 14.236254658435351 ], [ 2.7885423007347816, 1.6099606778613402, 15.960038820745984 ], [ 2.74100073057421, 1.5825255711840218, 17.336977366006217 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Ru9S", "chemical_formula_reduced": "Fe3HRu9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Ru", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDE5OQ==", "lattice_vectors": [ [ 5.328096622947115, 0, 0 ], [ 2.664048811473522, 4.614267673462577, 0 ], [ 0, 0, 24.35037127679969 ] ], "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": [ "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", "Fe", "Ru", "Ru", "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -34498.752179123316 ]
[]
[]
[]
[]
40,321
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.302021
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.883766766691664, 1.883766766691664 ], [ 1.883766766691664, 0, 1.883766766691664 ], [ 1.883766766691664, 1.883766766691664, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeRu3", "chemical_formula_reduced": "FeRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAwNQ==", "lattice_vectors": [ [ 3.767533733383314, 0, 0 ], [ 0, 3.767533733383314, 0 ], [ 0, 0, 3.767533733383314 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Fe" ], "system_name": "bulk" } ]
[ -11385.14226600635 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3320242057367753, 2.3071336367313027, 9.999999292331042 ], [ 1.3320242057367753, 2.3071336367313027, 9.999999292331042 ], [ 2.6640484114735505, 0, 9.999999292331042 ], [ 2.6640484114735505, 1.5380890911542018, 12.175185738399838 ], [ 1.3320242057367753, 3.8452227278855045, 12.175185738399838 ], [ -1.3320242057367753, 3.8452227278855045, 12.175185738399838 ], [ 0, 1.5380890911542018, 12.175185738399838 ], [ 0.000014899998945573253, 3.0836541817793504, 14.289868488750294 ], [ 1.3384940052789274, 0.7653171458408775, 14.289882888749275 ], [ 3.989603117668152, 0.7653000458420877, 14.289871288750097 ], [ 2.6640816114712007, 3.0761720823088354, 14.242450992105884 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Ru9", "chemical_formula_reduced": "FeRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA1NA==", "lattice_vectors": [ [ 5.328096622947115, 0, 0 ], [ -2.664048811473522, 4.614267673462577, 0 ], [ 0, 0, 24.35037127679969 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe" ], "system_name": "star" } ]
[ -34148.70778964607 ]
[]
[]
[ { "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": [ [ 5.328096958944473, 3.0761784505131406, 9.9999992121349 ], [ 1.3320242417341546, 0.7690446137818521, 9.9999992121349 ], [ 3.996072553207712, 0.7690446137818521, 9.9999992121349 ], [ 2.6640486474709153, 3.0761784505131406, 9.9999992121349 ], [ 2.6640484754761635, 1.5380892229494365, 12.175185638399846 ], [ 5.328096786949722, 1.5380892229494365, 12.175185638399846 ], [ 3.9960728812129247, 3.845223059680725, 12.175185638399846 ], [ 6.660121192686482, 3.845223059680725, 12.175185638399846 ], [ -0.03443964784237586, -0.00727997163683097, 14.321047983952477 ], [ 5.362552183387147, 4.6069126830619105, 14.321111781925225 ], [ 6.660136794922951, 2.3600065612956898, 14.303101516817765 ], [ 3.9959796334515603, 2.314085632422647, 14.2334968571364 ], [ 1.3320753172203181, 0.7722924675977076, 16.038078497738375 ], [ 3.9960536543143563, 5.16856470807691, 17.395836133792017 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Ru9S", "chemical_formula_reduced": "Fe3HRu9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Ru", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDIwNQ==", "lattice_vectors": [ [ 5.328096622947115, 0, 0 ], [ 2.664048811473522, 4.614267673462577, 0 ], [ 0, 0, 24.35037127679969 ] ], "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": [ "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", "Fe", "Ru", "Ru", "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -34498.94709140875 ]
[]
[]
[]
[]
40,340
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.44498
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9217291640051828, 1.9217291640051828 ], [ 1.9217291640051828, 0, 1.9217291640051828 ], [ 1.9217291640051828, 1.9217291640051828, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh3Ru", "chemical_formula_reduced": "Rh3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Rh", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQzOQ==", "lattice_vectors": [ [ 3.843458728010338, 0, 0 ], [ 0, 3.843458728010338, 0 ], [ 0, 0, 3.843458728010338 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ru" ], "system_name": "bulk" } ]
[ -9685.327379438715 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3588677038371442, 2.3536279334410453, 9.999999292331042 ], [ 1.3588677038371442, 2.3536279334410453, 9.999999292331042 ], [ 2.7177354076742883, 0, 9.999999292331042 ], [ 2.7177354076742883, 1.569085288960697, 12.219020935297758 ], [ 1.3588677038371442, 3.92271312240175, 12.219020935297758 ], [ -1.3588677038371442, 3.92271312240175, 12.219020935297758 ], [ 0, 1.569085288960697, 12.219020935297758 ], [ -0.0000014999998938496564, 3.1177886793637577, 14.378445182481997 ], [ 1.3412152050863566, 0.7947309437593542, 14.378447282481847 ], [ 4.094253110262397, 0.79473114375934, 14.378446182481925 ], [ 2.7177331076744506, 3.13816667792167, 14.358355183903702 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh9Ru3", "chemical_formula_reduced": "Rh3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTczMg==", "lattice_vectors": [ [ 5.43547061534859, 0, 0 ], [ -2.7177358076742597, 4.707255666882105, 0 ], [ 0, 0, 24.43804227059549 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru" ], "system_name": "star" } ]
[ -29049.052548390497 ]
[]
[]
[ { "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": [ [ 1.3588677398882103, 0.7845426127161027, 9.999999438449583 ], [ 2.71773564372534, 3.1381704461571553, 9.999999438449583 ], [ 4.0766030475625055, 0.7845426127161027, 9.999999438449583 ], [ 5.435470951399635, 3.1381704461571553, 9.999999438449583 ], [ 5.43547077929751, 1.56908522072495, 12.219021135297744 ], [ 4.076603375460344, 3.9227130541660022, 12.219021135297744 ], [ 6.794338683134639, 3.9227130541660022, 12.219021135297744 ], [ 2.7177354716232145, 1.56908522072495, 12.219021135297744 ], [ 2.706502459411882, -0.04937855178216892, 14.428081079661014 ], [ 1.3464043148100924, 2.348437265005829, 14.37434724995336 ], [ 4.0963659534912935, 2.3406293823964726, 14.417425360089766 ], [ 0.0028624510597292097, -0.059978105315559374, 14.353279409216217 ], [ 3.604998724731297, 1.0332578703889828, 16.313097104554007 ], [ 4.72964480247826, 0.29473385979788613, 16.619562104829946 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HRh9Ru3S", "chemical_formula_reduced": "HRh9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDQxNw==", "lattice_vectors": [ [ 5.43547061534859, 0, 0 ], [ 2.7177358076742597, 4.707255666882105, 0 ], [ 0, 0, 24.43804227059549 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "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", "Rh", "Rh", "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -29399.43480937609 ]
[]
[]
[]
[]
40,348
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.050634
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9904090591449195, 1.9904090591449195, 0 ], [ 1.9904090591449195, 0, 2.154789847512201 ], [ 0, 1.9904090591449195, 2.154789847512201 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pt2", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk1MA==", "lattice_vectors": [ [ 3.9808177182898676, 0, 0 ], [ 0, 3.9808177182898676, 0 ], [ 0, 0, 4.309579695024402 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -13851.764988108436 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.814841000802426, 0, 9.999999292331042 ], [ 1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ -1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ 2.814841000802426, 1.5392619910711993, 12.356692425555172 ], [ 0, 1.5392619910711993, 12.356692425555172 ], [ -1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ 1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ -0.000001399999900926346, 2.9842209888159292, 14.836256750084091 ], [ 2.814839800802511, 2.9842210888159224, 14.836257550084035 ], [ 4.222260901203682, 0.37301557360284393, 14.64323106374392 ], [ 1.4074198004012626, 0.37301517360287223, 14.643230863743934 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pt6", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM2MA==", "lattice_vectors": [ [ 5.62968160160488, 0, 0 ], [ -2.81484080080244, 5.147486635728324, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt" ], "system_name": "star" } ]
[ -41551.120124831796 ]
[]
[]
[ { "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": [ [ 2.7010502531771947, 1.477036787573358, 9.999999420483872 ], [ 1.350525348749657, 3.9467356128004263, 9.999999420483872 ], [ -0.2323755392333533, 1.477036787573358, 9.999999420483872 ], [ -1.582900443660891, 3.9467356128004263, 9.999999420483872 ], [ 4.283950923283096, 0.7385183913169802, 12.356692625555159 ], [ 2.933426018855558, 3.2082172165440483, 12.356692625555159 ], [ 1.350525130872548, 0.7385183913169802, 12.356692625555159 ], [ 2.2644501007640372e-7, 3.2082172165440483, 12.356692625555159 ], [ 3.039005391915283, 0.004414398952982667, 14.721043297759886 ], [ 0.02168527724175814, 0.011431322073410764, 14.725230783183605 ], [ 1.6439260126013635, 2.5567205205474606, 14.72071829203045 ], [ -1.2775848400896264, 2.5101392988531632, 14.749911126638635 ], [ 2.0998559072797014, 1.1479354653134888, 16.531307244094858 ], [ 3.1803243308711937, 1.7391243486057697, 17.112084426035814 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pt6S", "chemical_formula_reduced": "Ag6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTI4OQ==", "lattice_vectors": [ [ 5.866851584821096, 0, 0 ], [ -2.701049808855076, 4.939397650454136, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "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": [ "Ag", "Ag", "Pt", "Pt", "Pt", "Pt", "Ag", "Ag", "Pt", "Ag", "Pt", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -41901.10803966692 ]
[]
[]
[]
[]
40,351
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.022435
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0373370558239707, 2.0373370558239707 ], [ 2.0373370558239707, 0, 2.0373370558239707 ], [ 2.0373370558239707, 2.0373370558239707, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cu", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk3Nw==", "lattice_vectors": [ [ 4.07467371164797, 0, 0 ], [ 0, 4.07467371164797, 0 ], [ 0, 0, 4.07467371164797 ] ], "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": [ "Ag", "Ag", "Ag", "Cu" ], "system_name": "bulk" } ]
[ -17618.798903130613 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 2.881229596104311, 0, 9.999999292331042 ], [ 2.881229596104311, 1.6634786822807692, 12.352513425850907 ], [ 1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ -1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ 0, 1.6634786822807692, 12.352513425850907 ], [ 9.999999292331041e-7, 3.3101986657474995, 14.756188855750247 ], [ 1.426100999079252, 0.8401203405472872, 14.756188855750247 ], [ 4.33635889312932, 0.8401191405473721, 14.75618825575029 ], [ 2.881224296104686, 3.326952664561871, 14.591672367392569 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Cu3", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAwNg==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ -2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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": [ "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu" ], "system_name": "star" } ]
[ -52852.643429609576 ]
[]
[]
[ { "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": [ [ 1.4406149009333782, 0.8317392761372011, 9.9999994426919 ], [ 2.881229798985527, 3.3269570995583693, 9.9999994426919 ], [ 4.321844697037675, 0.8317392761372011, 9.9999994426919 ], [ 5.762459595089824, 3.3269570995583693, 9.9999994426919 ], [ 2.8812297932230675, 1.6634785472839668, 12.352513625850893 ], [ 5.7624595893273645, 1.6634785472839668, 12.352513625850893 ], [ 7.203074487379514, 4.158696370705135, 12.352513625850893 ], [ 4.321844691275216, 4.158696370705135, 12.352513625850893 ], [ 2.930411985351626, -0.028395548887919012, 14.721320601547195 ], [ -0.04918263583794729, -0.028395713572295356, 14.721319489820967 ], [ 4.321844783474569, 2.4952177585455044, 14.501301433417735 ], [ 1.4406145090861258, 2.5520087265700155, 14.721320280381839 ], [ 1.440614157576091, 0.8317392262328447, 16.68757007779906 ], [ 1.4406154339608905, 0.831739560592033, 18.045483778270917 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Cu3S", "chemical_formula_reduced": "Ag9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDM5OQ==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ 2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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", "Ag", "Ag", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -53201.55827522285 ]
[]
[]
[]
[]
40,360
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.143931
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.883766766691664, 1.883766766691664 ], [ 1.883766766691664, 0, 1.883766766691664 ], [ 1.883766766691664, 1.883766766691664, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeRu3", "chemical_formula_reduced": "FeRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAwNQ==", "lattice_vectors": [ [ 3.767533733383314, 0, 0 ], [ 0, 3.767533733383314, 0 ], [ 0, 0, 3.767533733383314 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Fe" ], "system_name": "bulk" } ]
[ -11385.14226600635 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3320242057367753, 2.3071336367313027, 9.999999292331042 ], [ 1.3320242057367753, 2.3071336367313027, 9.999999292331042 ], [ 2.6640484114735505, 0, 9.999999292331042 ], [ 2.6640484114735505, 1.5380890911542018, 12.175185738399838 ], [ 1.3320242057367753, 3.8452227278855045, 12.175185738399838 ], [ -1.3320242057367753, 3.8452227278855045, 12.175185738399838 ], [ 0, 1.5380890911542018, 12.175185738399838 ], [ 0.000014899998945573253, 3.0836541817793504, 14.289868488750294 ], [ 1.3384940052789274, 0.7653171458408775, 14.289882888749275 ], [ 3.989603117668152, 0.7653000458420877, 14.289871288750097 ], [ 2.6640816114712007, 3.0761720823088354, 14.242450992105884 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Ru9", "chemical_formula_reduced": "FeRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA1NA==", "lattice_vectors": [ [ 5.328096622947115, 0, 0 ], [ -2.664048811473522, 4.614267673462577, 0 ], [ 0, 0, 24.35037127679969 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe" ], "system_name": "star" } ]
[ -34148.70778964607 ]
[]
[]
[ { "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": [ [ 5.328096958944473, 3.0761784505131406, 9.9999992121349 ], [ 1.3320242417341546, 0.7690446137818521, 9.9999992121349 ], [ 3.996072553207712, 0.7690446137818521, 9.9999992121349 ], [ 2.6640486474709153, 3.0761784505131406, 9.9999992121349 ], [ 2.6640484754761635, 1.5380892229494365, 12.175185638399846 ], [ 5.328096786949722, 1.5380892229494365, 12.175185638399846 ], [ 3.9960728812129247, 3.845223059680725, 12.175185638399846 ], [ 6.660121192686482, 3.845223059680725, 12.175185638399846 ], [ 0.029506609329581705, 0.01704328215003974, 14.322613298869266 ], [ 5.298554954933556, 4.631342005019791, 14.322598250339816 ], [ 6.6601276824498825, 2.273073855227276, 14.322598859099099 ], [ 3.996115275384171, 2.3071529997849365, 14.201265025538808 ], [ 6.660117002141531, 3.845251137499518, 16.083445430960467 ], [ 6.6601259853123365, 3.8452502146459833, 17.465339739432586 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe3Ru9S", "chemical_formula_reduced": "Fe3HRu9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Ru", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDE5Mw==", "lattice_vectors": [ [ 5.328096622947115, 0, 0 ], [ 2.664048811473522, 4.614267673462577, 0 ], [ 0, 0, 24.35037127679969 ] ], "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": [ "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", "Fe", "Ru", "Ru", "Ru", "Ru", "Ru", "Fe", "Ru", "Ru", "Ru", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -34498.78900115979 ]
[]
[]
[]
[]
40,362
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.225173
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9217291640051828, 1.9217291640051828 ], [ 1.9217291640051828, 0, 1.9217291640051828 ], [ 1.9217291640051828, 1.9217291640051828, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh3Ru", "chemical_formula_reduced": "Rh3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Rh", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQzOQ==", "lattice_vectors": [ [ 3.843458728010338, 0, 0 ], [ 0, 3.843458728010338, 0 ], [ 0, 0, 3.843458728010338 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ru" ], "system_name": "bulk" } ]
[ -9685.327379438715 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3588677038371442, 2.3536279334410453, 9.999999292331042 ], [ 1.3588677038371442, 2.3536279334410453, 9.999999292331042 ], [ 2.7177354076742883, 0, 9.999999292331042 ], [ 2.7177354076742883, 1.569085288960697, 12.219020935297758 ], [ 1.3588677038371442, 3.92271312240175, 12.219020935297758 ], [ -1.3588677038371442, 3.92271312240175, 12.219020935297758 ], [ 0, 1.569085288960697, 12.219020935297758 ], [ -0.0000014999998938496564, 3.1177886793637577, 14.378445182481997 ], [ 1.3412152050863566, 0.7947309437593542, 14.378447282481847 ], [ 4.094253110262397, 0.79473114375934, 14.378446182481925 ], [ 2.7177331076744506, 3.13816667792167, 14.358355183903702 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh9Ru3", "chemical_formula_reduced": "Rh3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTczMg==", "lattice_vectors": [ [ 5.43547061534859, 0, 0 ], [ -2.7177358076742597, 4.707255666882105, 0 ], [ 0, 0, 24.43804227059549 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru" ], "system_name": "star" } ]
[ -29049.052548390497 ]
[]
[]
[ { "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": [ [ 1.3588677398882103, 0.7845426127161027, 9.999999438449583 ], [ 2.71773564372534, 3.1381704461571553, 9.999999438449583 ], [ 4.0766030475625055, 0.7845426127161027, 9.999999438449583 ], [ 5.435470951399635, 3.1381704461571553, 9.999999438449583 ], [ 5.43547077929751, 1.56908522072495, 12.219021135297744 ], [ 4.076603375460344, 3.9227130541660022, 12.219021135297744 ], [ 6.794338683134639, 3.9227130541660022, 12.219021135297744 ], [ 2.7177354716232145, 1.56908522072495, 12.219021135297744 ], [ 2.728130568492707, -0.005995669200953072, 14.369019048035144 ], [ 1.358882852655955, 2.3656278802659427, 14.369015015758169 ], [ 4.07663003012393, 2.3536324371370947, 14.378587641295985 ], [ -0.010373264742997202, -0.005999981047143936, 14.369031144866067 ], [ 4.076486848956842, 2.353631128520019, 16.680950271509342 ], [ 4.07666433066114, 2.353631425077126, 18.030248241528323 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HRh9Ru3S", "chemical_formula_reduced": "HRh9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDQyMw==", "lattice_vectors": [ [ 5.43547061534859, 0, 0 ], [ 2.7177358076742597, 4.707255666882105, 0 ], [ 0, 0, 24.43804227059549 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "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", "Rh", "Rh", "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -29397.764656132516 ]
[]
[]
[]
[]
40,368
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.067553
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0373370558239707, 2.0373370558239707 ], [ 2.0373370558239707, 0, 2.0373370558239707 ], [ 2.0373370558239707, 2.0373370558239707, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cu", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk3Nw==", "lattice_vectors": [ [ 4.07467371164797, 0, 0 ], [ 0, 4.07467371164797, 0 ], [ 0, 0, 4.07467371164797 ] ], "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": [ "Ag", "Ag", "Ag", "Cu" ], "system_name": "bulk" } ]
[ -17618.798903130613 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 2.881229596104311, 0, 9.999999292331042 ], [ 2.881229596104311, 1.6634786822807692, 12.352513425850907 ], [ 1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ -1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ 0, 1.6634786822807692, 12.352513425850907 ], [ 9.999999292331041e-7, 3.3101986657474995, 14.756188855750247 ], [ 1.426100999079252, 0.8401203405472872, 14.756188855750247 ], [ 4.33635889312932, 0.8401191405473721, 14.75618825575029 ], [ 2.881224296104686, 3.326952664561871, 14.591672367392569 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Cu3", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAwNg==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ -2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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": [ "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu" ], "system_name": "star" } ]
[ -52852.643429609576 ]
[]
[]
[ { "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": [ [ 1.4406149009333782, 0.8317392761372011, 9.9999994426919 ], [ 2.881229798985527, 3.3269570995583693, 9.9999994426919 ], [ 4.321844697037675, 0.8317392761372011, 9.9999994426919 ], [ 5.762459595089824, 3.3269570995583693, 9.9999994426919 ], [ 2.8812297932230675, 1.6634785472839668, 12.352513625850893 ], [ 5.7624595893273645, 1.6634785472839668, 12.352513625850893 ], [ 7.203074487379514, 4.158696370705135, 12.352513625850893 ], [ 4.321844691275216, 4.158696370705135, 12.352513625850893 ], [ 2.856223628634976, 0.014437115737582062, 14.744740621511427 ], [ 0.025006588128871257, 0.01443729539326535, 14.744740893266725 ], [ 4.321844887198842, 2.4952180879142576, 14.504487764307523 ], [ 1.4406147828029565, 2.4663422345475077, 14.744741486187378 ], [ 7.203074677540679, 4.158696211011194, 16.73070342484873 ], [ 7.2030744268736875, 4.158696116192917, 18.086530612833997 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Cu3S", "chemical_formula_reduced": "Ag9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDM5Mw==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ 2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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", "Ag", "Ag", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -53201.51315738784 ]
[]
[]
[]
[]
40,384
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.553462
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9904090591449195, 1.9904090591449195, 0 ], [ 1.9904090591449195, 0, 2.154789847512201 ], [ 0, 1.9904090591449195, 2.154789847512201 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pt2", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk1MA==", "lattice_vectors": [ [ 3.9808177182898676, 0, 0 ], [ 0, 3.9808177182898676, 0 ], [ 0, 0, 4.309579695024402 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -13851.764988108436 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.814841000802426, 0, 9.999999292331042 ], [ 1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ -1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ 2.814841000802426, 1.5392619910711993, 12.356692425555172 ], [ 0, 1.5392619910711993, 12.356692425555172 ], [ -1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ 1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ -0.000001399999900926346, 2.9842209888159292, 14.836256750084091 ], [ 2.814839800802511, 2.9842210888159224, 14.836257550084035 ], [ 4.222260901203682, 0.37301557360284393, 14.64323106374392 ], [ 1.4074198004012626, 0.37301517360287223, 14.643230863743934 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pt6", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM2MA==", "lattice_vectors": [ [ 5.62968160160488, 0, 0 ], [ -2.81484080080244, 5.147486635728324, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt" ], "system_name": "star" } ]
[ -41551.120124831796 ]
[]
[]
[ { "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": [ [ 2.7010502531771947, 1.477036787573358, 9.999999420483872 ], [ 1.350525348749657, 3.9467356128004263, 9.999999420483872 ], [ -0.2323755392333533, 1.477036787573358, 9.999999420483872 ], [ -1.582900443660891, 3.9467356128004263, 9.999999420483872 ], [ 4.283950923283096, 0.7385183913169802, 12.356692625555159 ], [ 2.933426018855558, 3.2082172165440483, 12.356692625555159 ], [ 1.350525130872548, 0.7385183913169802, 12.356692625555159 ], [ 2.2644501007640372e-7, 3.2082172165440483, 12.356692625555159 ], [ 3.032162277534383, 0.05399535635558197, 14.725841277939464 ], [ 0.06584856856994288, 0.03654283445530286, 14.78728090373824 ], [ 1.685336051554451, 2.5257185591339053, 14.626791858643523 ], [ -1.2842328063688584, 2.5054256119177443, 14.78727591163442 ], [ 2.728069488780961, -0.1122799374488888, 17.001691859470238 ], [ 1.5552893487823891, -0.7536513473836178, 17.218429903919287 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pt6S", "chemical_formula_reduced": "Ag6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTI4MQ==", "lattice_vectors": [ [ 5.866851584821096, 0, 0 ], [ -2.701049808855076, 4.939397650454136, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "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": [ "Ag", "Ag", "Pt", "Pt", "Pt", "Pt", "Ag", "Ag", "Pt", "Ag", "Pt", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -41900.61086754727 ]
[]
[]
[]
[]
40,391
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.346058
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0373370558239707, 2.0373370558239707 ], [ 2.0373370558239707, 0, 2.0373370558239707 ], [ 2.0373370558239707, 2.0373370558239707, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cu", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk3Nw==", "lattice_vectors": [ [ 4.07467371164797, 0, 0 ], [ 0, 4.07467371164797, 0 ], [ 0, 0, 4.07467371164797 ] ], "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": [ "Ag", "Ag", "Ag", "Cu" ], "system_name": "bulk" } ]
[ -17618.798903130613 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 2.881229596104311, 0, 9.999999292331042 ], [ 2.881229596104311, 1.6634786822807692, 12.352513425850907 ], [ 1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ -1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ 0, 1.6634786822807692, 12.352513425850907 ], [ 9.999999292331041e-7, 3.3101986657474995, 14.756188855750247 ], [ 1.426100999079252, 0.8401203405472872, 14.756188855750247 ], [ 4.33635889312932, 0.8401191405473721, 14.75618825575029 ], [ 2.881224296104686, 3.326952664561871, 14.591672367392569 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Cu3", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAwNg==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ -2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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": [ "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu" ], "system_name": "star" } ]
[ -52852.643429609576 ]
[]
[]
[ { "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": [ [ 1.4406149009333782, 0.8317392761372011, 9.9999994426919 ], [ 2.881229798985527, 3.3269570995583693, 9.9999994426919 ], [ 4.321844697037675, 0.8317392761372011, 9.9999994426919 ], [ 5.762459595089824, 3.3269570995583693, 9.9999994426919 ], [ 2.8812297932230675, 1.6634785472839668, 12.352513625850893 ], [ 5.7624595893273645, 1.6634785472839668, 12.352513625850893 ], [ 7.203074487379514, 4.158696370705135, 12.352513625850893 ], [ 4.321844691275216, 4.158696370705135, 12.352513625850893 ], [ 2.8710304299060243, -0.035108039153852875, 14.785294294320503 ], [ 0.010199443991476959, -0.03510803416341723, 14.785294467255692 ], [ 4.3218444867079, 2.554490335475428, 14.510042220289549 ], [ 1.4406145868793305, 2.4961927748908774, 14.672292807930456 ], [ 4.3218451609156725, 0.7210348801769403, 16.807205778092197 ], [ 4.321843775044141, -0.47449233302119614, 17.43498433620421 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Cu3S", "chemical_formula_reduced": "Ag9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDQwMQ==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ 2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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", "Ag", "Ag", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -53201.926767973564 ]
[]
[]
[]
[]
40,408
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.672649
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9217291640051828, 1.9217291640051828 ], [ 1.9217291640051828, 0, 1.9217291640051828 ], [ 1.9217291640051828, 1.9217291640051828, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh3Ru", "chemical_formula_reduced": "Rh3Ru", "dimension_types": [ 1, 1, 1 ], "elements": [ "Rh", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQzOQ==", "lattice_vectors": [ [ 3.843458728010338, 0, 0 ], [ 0, 3.843458728010338, 0 ], [ 0, 0, 3.843458728010338 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ru" ], "system_name": "bulk" } ]
[ -9685.327379438715 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3588677038371442, 2.3536279334410453, 9.999999292331042 ], [ 1.3588677038371442, 2.3536279334410453, 9.999999292331042 ], [ 2.7177354076742883, 0, 9.999999292331042 ], [ 2.7177354076742883, 1.569085288960697, 12.219020935297758 ], [ 1.3588677038371442, 3.92271312240175, 12.219020935297758 ], [ -1.3588677038371442, 3.92271312240175, 12.219020935297758 ], [ 0, 1.569085288960697, 12.219020935297758 ], [ -0.0000014999998938496564, 3.1177886793637577, 14.378445182481997 ], [ 1.3412152050863566, 0.7947309437593542, 14.378447282481847 ], [ 4.094253110262397, 0.79473114375934, 14.378446182481925 ], [ 2.7177331076744506, 3.13816667792167, 14.358355183903702 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh9Ru3", "chemical_formula_reduced": "Rh3Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh", "Ru" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTczMg==", "lattice_vectors": [ [ 5.43547061534859, 0, 0 ], [ -2.7177358076742597, 4.707255666882105, 0 ], [ 0, 0, 24.43804227059549 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru" ], "system_name": "star" } ]
[ -29049.052548390497 ]
[]
[]
[ { "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": [ [ 1.3588677398882103, 0.7845426127161027, 9.999999438449583 ], [ 2.71773564372534, 3.1381704461571553, 9.999999438449583 ], [ 4.0766030475625055, 0.7845426127161027, 9.999999438449583 ], [ 5.435470951399635, 3.1381704461571553, 9.999999438449583 ], [ 5.43547077929751, 1.56908522072495, 12.219021135297744 ], [ 4.076603375460344, 3.9227130541660022, 12.219021135297744 ], [ 6.794338683134639, 3.9227130541660022, 12.219021135297744 ], [ 2.7177354716232145, 1.56908522072495, 12.219021135297744 ], [ 2.6819664780017396, 0.020654185736271286, 14.42285932985493 ], [ 1.3576358328767497, 2.3863000759623954, 14.376755472390872 ], [ 4.0675920279784386, 2.3588597409955425, 14.354043342417595 ], [ -0.028888275061619305, -0.015223438995156402, 14.376541199636245 ], [ 2.031554407932018, 0.3961323127837919, 16.613803353483007 ], [ 3.0590394038035402, -0.19724554992599974, 17.276952137932547 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HRh9Ru3S", "chemical_formula_reduced": "HRh9Ru3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh", "Ru", "S" ], "elements_ratios": [ 0.07142857142857142, 0.6428571428571429, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDQyNQ==", "lattice_vectors": [ [ 5.43547061534859, 0, 0 ], [ 2.7177358076742597, 4.707255666882105, 0 ], [ 0, 0, 24.43804227059549 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "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", "Rh", "Rh", "Rh", "Rh", "Rh", "Ru", "Rh", "Rh", "Rh", "Ru", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -29398.662477783648 ]
[]
[]
[]
[]
40,412
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.338652
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0373370558239707, 2.0373370558239707 ], [ 2.0373370558239707, 0, 2.0373370558239707 ], [ 2.0373370558239707, 2.0373370558239707, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cu", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk3Nw==", "lattice_vectors": [ [ 4.07467371164797, 0, 0 ], [ 0, 4.07467371164797, 0 ], [ 0, 0, 4.07467371164797 ] ], "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": [ "Ag", "Ag", "Ag", "Cu" ], "system_name": "bulk" } ]
[ -17618.798903130613 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 2.881229596104311, 0, 9.999999292331042 ], [ 2.881229596104311, 1.6634786822807692, 12.352513425850907 ], [ 1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ -1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ 0, 1.6634786822807692, 12.352513425850907 ], [ 9.999999292331041e-7, 3.3101986657474995, 14.756188855750247 ], [ 1.426100999079252, 0.8401203405472872, 14.756188855750247 ], [ 4.33635889312932, 0.8401191405473721, 14.75618825575029 ], [ 2.881224296104686, 3.326952664561871, 14.591672367392569 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Cu3", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAwNg==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ -2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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": [ "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu" ], "system_name": "star" } ]
[ -52852.643429609576 ]
[]
[]
[ { "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": [ [ 1.4406149009333782, 0.8317392761372011, 9.9999994426919 ], [ 2.881229798985527, 3.3269570995583693, 9.9999994426919 ], [ 4.321844697037675, 0.8317392761372011, 9.9999994426919 ], [ 5.762459595089824, 3.3269570995583693, 9.9999994426919 ], [ 2.8812297932230675, 1.6634785472839668, 12.352513625850893 ], [ 5.7624595893273645, 1.6634785472839668, 12.352513625850893 ], [ 7.203074487379514, 4.158696370705135, 12.352513625850893 ], [ 4.321844691275216, 4.158696370705135, 12.352513625850893 ], [ 2.888565902736704, -0.02431247425038555, 14.779734650282753 ], [ -0.02512634932657613, -0.014505973768637194, 14.695064444454465 ], [ 4.3797585425002215, 2.528654570667329, 14.51612422742351 ], [ 1.423227154516805, 2.5137279181449697, 14.779734329117398 ], [ 2.7533668481671514, 1.58965774755722, 16.816234477351603 ], [ 1.7035875276918007, 0.9835680606966927, 17.41385743686948 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Cu3S", "chemical_formula_reduced": "Ag9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDQwNQ==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ 2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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", "Ag", "Ag", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -53201.91936198728 ]
[]
[]
[]
[]
40,431
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.245645
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9904090591449195, 1.9904090591449195, 0 ], [ 1.9904090591449195, 0, 2.154789847512201 ], [ 0, 1.9904090591449195, 2.154789847512201 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pt2", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk1MA==", "lattice_vectors": [ [ 3.9808177182898676, 0, 0 ], [ 0, 3.9808177182898676, 0 ], [ 0, 0, 4.309579695024402 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -13851.764988108436 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.814841000802426, 0, 9.999999292331042 ], [ 1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ -1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ 2.814841000802426, 1.5392619910711993, 12.356692425555172 ], [ 0, 1.5392619910711993, 12.356692425555172 ], [ -1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ 1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ -0.000001399999900926346, 2.9842209888159292, 14.836256750084091 ], [ 2.814839800802511, 2.9842210888159224, 14.836257550084035 ], [ 4.222260901203682, 0.37301557360284393, 14.64323106374392 ], [ 1.4074198004012626, 0.37301517360287223, 14.643230863743934 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pt6", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM2MA==", "lattice_vectors": [ [ 5.62968160160488, 0, 0 ], [ -2.81484080080244, 5.147486635728324, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt" ], "system_name": "star" } ]
[ -41551.120124831796 ]
[]
[]
[ { "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": [ [ 2.7010502531771947, 1.477036787573358, 9.999999420483872 ], [ 1.350525348749657, 3.9467356128004263, 9.999999420483872 ], [ -0.2323755392333533, 1.477036787573358, 9.999999420483872 ], [ -1.582900443660891, 3.9467356128004263, 9.999999420483872 ], [ 4.283950923283096, 0.7385183913169802, 12.356692625555159 ], [ 2.933426018855558, 3.2082172165440483, 12.356692625555159 ], [ 1.350525130872548, 0.7385183913169802, 12.356692625555159 ], [ 2.2644501007640372e-7, 3.2082172165440483, 12.356692625555159 ], [ 3.0121615671961397, 0.06363307941476218, 14.600577159951794 ], [ 0.06896816059860701, 0.0373438071783005, 14.808390434871722 ], [ 1.678936208215546, 2.5014582877248994, 14.60044316397696 ], [ -1.280089889331498, 2.508083259762969, 14.90746708831821 ], [ -0.5168397462568349, -0.2818595499783792, 17.162511841506852 ], [ 3.739565998282465, 5.253321315098631, 17.692105699662097 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pt6S", "chemical_formula_reduced": "Ag6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTI5Mw==", "lattice_vectors": [ [ 5.866851584821096, 0, 0 ], [ -2.701049808855076, 4.939397650454136, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "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": [ "Ag", "Ag", "Pt", "Pt", "Pt", "Pt", "Ag", "Ag", "Pt", "Ag", "Pt", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -41899.81176117762 ]
[]
[]
[]
[]
40,438
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.45196
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0373370558239707, 2.0373370558239707 ], [ 2.0373370558239707, 0, 2.0373370558239707 ], [ 2.0373370558239707, 2.0373370558239707, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cu", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk3Nw==", "lattice_vectors": [ [ 4.07467371164797, 0, 0 ], [ 0, 4.07467371164797, 0 ], [ 0, 0, 4.07467371164797 ] ], "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": [ "Ag", "Ag", "Ag", "Cu" ], "system_name": "bulk" } ]
[ -17618.798903130613 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 1.4406147980521555, 2.495218023421154, 9.999999292331042 ], [ 2.881229596104311, 0, 9.999999292331042 ], [ 2.881229596104311, 1.6634786822807692, 12.352513425850907 ], [ 1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ -1.4406147980521555, 4.158696805701916, 12.352513425850907 ], [ 0, 1.6634786822807692, 12.352513425850907 ], [ 9.999999292331041e-7, 3.3101986657474995, 14.756188855750247 ], [ 1.426100999079252, 0.8401203405472872, 14.756188855750247 ], [ 4.33635889312932, 0.8401191405473721, 14.75618825575029 ], [ 2.881224296104686, 3.326952664561871, 14.591672367392569 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Cu3", "chemical_formula_reduced": "Ag3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAwNg==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ -2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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": [ "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu" ], "system_name": "star" } ]
[ -52852.643429609576 ]
[]
[]
[ { "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": [ [ 1.4406149009333782, 0.8317392761372011, 9.9999994426919 ], [ 2.881229798985527, 3.3269570995583693, 9.9999994426919 ], [ 4.321844697037675, 0.8317392761372011, 9.9999994426919 ], [ 5.762459595089824, 3.3269570995583693, 9.9999994426919 ], [ 2.8812297932230675, 1.6634785472839668, 12.352513625850893 ], [ 5.7624595893273645, 1.6634785472839668, 12.352513625850893 ], [ 7.203074487379514, 4.158696370705135, 12.352513625850893 ], [ 4.321844691275216, 4.158696370705135, 12.352513625850893 ], [ 2.8679418956260903, -0.051217035670533116, 14.714521259241954 ], [ -0.025244364499024563, -0.01457205711747268, 14.720034037843005 ], [ 4.316425276664991, 2.4920893742089545, 14.653806678368715 ], [ 1.389612474593752, 2.5093194471415194, 14.714519332249829 ], [ 3.458096911013209, 1.9965343336401609, 16.708436857901855 ], [ 4.488514056085922, 2.591440224656075, 17.3558762449164 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg9Cu3S", "chemical_formula_reduced": "Ag9Cu3HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.6428571428571429, 0.21428571428571427, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDM5Nw==", "lattice_vectors": [ [ 5.762459592208594, 0, 0 ], [ 2.881229796104297, 4.990435646842336, 0 ], [ 0, 0, 24.705027251701786 ] ], "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", "Ag", "Ag", "Ag", "Ag", "Ag", "Cu", "Ag", "Ag", "Ag", "Cu", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -53202.03267032575 ]
[]
[]
[]
[]
40,455
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.567429
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9904090591449195, 1.9904090591449195, 0 ], [ 1.9904090591449195, 0, 2.154789847512201 ], [ 0, 1.9904090591449195, 2.154789847512201 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pt2", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk1MA==", "lattice_vectors": [ [ 3.9808177182898676, 0, 0 ], [ 0, 3.9808177182898676, 0 ], [ 0, 0, 4.309579695024402 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -13851.764988108436 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.814841000802426, 0, 9.999999292331042 ], [ 1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ -1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ 2.814841000802426, 1.5392619910711993, 12.356692425555172 ], [ 0, 1.5392619910711993, 12.356692425555172 ], [ -1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ 1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ -0.000001399999900926346, 2.9842209888159292, 14.836256750084091 ], [ 2.814839800802511, 2.9842210888159224, 14.836257550084035 ], [ 4.222260901203682, 0.37301557360284393, 14.64323106374392 ], [ 1.4074198004012626, 0.37301517360287223, 14.643230863743934 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pt6", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM2MA==", "lattice_vectors": [ [ 5.62968160160488, 0, 0 ], [ -2.81484080080244, 5.147486635728324, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt" ], "system_name": "star" } ]
[ -41551.120124831796 ]
[]
[]
[ { "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": [ [ 2.7010502531771947, 1.477036787573358, 9.999999420483872 ], [ 1.350525348749657, 3.9467356128004263, 9.999999420483872 ], [ -0.2323755392333533, 1.477036787573358, 9.999999420483872 ], [ -1.582900443660891, 3.9467356128004263, 9.999999420483872 ], [ 4.283950923283096, 0.7385183913169802, 12.356692625555159 ], [ 2.933426018855558, 3.2082172165440483, 12.356692625555159 ], [ 1.350525130872548, 0.7385183913169802, 12.356692625555159 ], [ 2.2644501007640372e-7, 3.2082172165440483, 12.356692625555159 ], [ 3.0312250308487587, 0.053480142604856055, 14.624596296784427 ], [ 0.04940043909057802, 0.019846544214103576, 14.792586916978426 ], [ 1.665111846784343, 2.5146542590029117, 14.713448133070663 ], [ -1.307157544499596, 2.500579761519392, 14.792587337105974 ], [ 1.1055036195197612, 2.2086402246950065, 16.935762058705187 ], [ 2.1928739362066776, 2.8032641972651025, 17.481250231731135 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pt6S", "chemical_formula_reduced": "Ag6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4OTI4NQ==", "lattice_vectors": [ [ 5.866851584821096, 0, 0 ], [ -2.701049808855076, 4.939397650454136, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "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": [ "Ag", "Ag", "Pt", "Pt", "Pt", "Pt", "Ag", "Ag", "Pt", "Ag", "Pt", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -41900.624834878494 ]
[]
[]
[]
[]
40,486
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.742878
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9166883643619046, 1.9166883643619046, 0 ], [ 1.9166883643619046, 0, 2.0241708567557017 ], [ 0, 1.9166883643619046, 2.0241708567557017 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pd2", "chemical_formula_reduced": "OsPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM0MQ==", "lattice_vectors": [ [ 3.833376728723809, 0, 0 ], [ 0, 3.833376728723809, 0 ], [ 0, 0, 4.0483417135114035 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Os", "Os" ], "system_name": "bulk" } ]
[ -10873.126079448237 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.710604108178948, 0, 9.999999292331042 ], [ 1.3553021040894704, 2.435996527612075, 9.999999292331042 ], [ -1.3553021040894704, 2.435996527612075, 9.999999292331042 ], [ 2.710604108178948, 1.5080839932775696, 12.25234423293957 ], [ 0, 1.5080839932775696, 12.25234423293957 ], [ -1.3553021040894704, 3.9440805208896452, 12.25234423293957 ], [ 1.3553021040894704, 3.9440805208896452, 12.25234423293957 ], [ -0.000006599999532938488, 2.928881192732155, 14.572622668740657 ], [ 2.7105631081818493, 2.9288776927324025, 14.572622868740643 ], [ 4.0658944122692535, 0.4066329712238449, 14.353224784266766 ], [ 1.3552891040903905, 0.406651071222564, 14.353231484266292 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pd6", "chemical_formula_reduced": "OsPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA2MA==", "lattice_vectors": [ [ 5.421208616357868, 0, 0 ], [ -2.7106038081789694, 4.871992655224179, 0 ], [ 0, 0, 24.504688265879157 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Os", "Os", "Pd", "Pd", "Os", "Os", "Pd", "Pd", "Os", "Os" ], "system_name": "star" } ]
[ -32613.372796675914 ]
[]
[]
[ { "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": [ [ -1.469788090950252, 3.835089982786292, 9.999999239656406 ], [ -0.1519381842104055, 1.4664096504104576, 9.999999239656406 ], [ 2.635699118517142, 1.4664096504104576, 9.999999239656406 ], [ 1.3178492117772955, 3.835089982786292, 9.999999239656406 ], [ 1.317849559258571, 0.7332048252052288, 12.252344132939578 ], [ 4.105486861986119, 0.7332048252052288, 12.252344132939578 ], [ 2.7876369552462728, 3.1018851575810626, 12.252344132939578 ], [ -3.4748127530903616e-7, 3.1018851575810626, 12.252344132939578 ], [ 2.8998813883114565, -0.061086806664888006, 14.432340722959985 ], [ 0.05160073493987591, 0.028704336235584084, 14.55712062949897 ], [ 4.25502680180854, 2.367286373474952, 14.490908226663915 ], [ 1.4771296288221143, 2.4963970793084687, 14.432458909071492 ], [ 2.2963180005113917, 1.2776188687372874, 16.282466251159533 ], [ 3.4393989073793234, 1.9137612093192413, 16.739105750467463 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pd6S", "chemical_formula_reduced": "HOs6Pd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjYxOA==", "lattice_vectors": [ [ 5.575274605455095, 0, 0 ], [ -2.6356998134796927, 4.737360664751668, 0 ], [ 0, 0, 24.504688265879157 ] ], "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": [ "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": [ "Os", "Os", "Pd", "Pd", "Pd", "Os", "Os", "Pd", "Os", "Pd", "Pd", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32964.05295551089 ]
[]
[]
[]
[]
40,519
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.134537
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9166883643619046, 1.9166883643619046, 0 ], [ 1.9166883643619046, 0, 2.0241708567557017 ], [ 0, 1.9166883643619046, 2.0241708567557017 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pd2", "chemical_formula_reduced": "OsPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM0MQ==", "lattice_vectors": [ [ 3.833376728723809, 0, 0 ], [ 0, 3.833376728723809, 0 ], [ 0, 0, 4.0483417135114035 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Os", "Os" ], "system_name": "bulk" } ]
[ -10873.126079448237 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.710604108178948, 0, 9.999999292331042 ], [ 1.3553021040894704, 2.435996527612075, 9.999999292331042 ], [ -1.3553021040894704, 2.435996527612075, 9.999999292331042 ], [ 2.710604108178948, 1.5080839932775696, 12.25234423293957 ], [ 0, 1.5080839932775696, 12.25234423293957 ], [ -1.3553021040894704, 3.9440805208896452, 12.25234423293957 ], [ 1.3553021040894704, 3.9440805208896452, 12.25234423293957 ], [ -0.000006599999532938488, 2.928881192732155, 14.572622668740657 ], [ 2.7105631081818493, 2.9288776927324025, 14.572622868740643 ], [ 4.0658944122692535, 0.4066329712238449, 14.353224784266766 ], [ 1.3552891040903905, 0.406651071222564, 14.353231484266292 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pd6", "chemical_formula_reduced": "OsPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA2MA==", "lattice_vectors": [ [ 5.421208616357868, 0, 0 ], [ -2.7106038081789694, 4.871992655224179, 0 ], [ 0, 0, 24.504688265879157 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Os", "Os", "Pd", "Pd", "Os", "Os", "Pd", "Pd", "Os", "Os" ], "system_name": "star" } ]
[ -32613.372796675914 ]
[]
[]
[ { "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": [ [ -1.469788090950252, 3.835089982786292, 9.999999239656406 ], [ -0.1519381842104055, 1.4664096504104576, 9.999999239656406 ], [ 2.635699118517142, 1.4664096504104576, 9.999999239656406 ], [ 1.3178492117772955, 3.835089982786292, 9.999999239656406 ], [ 1.317849559258571, 0.7332048252052288, 12.252344132939578 ], [ 4.105486861986119, 0.7332048252052288, 12.252344132939578 ], [ 2.7876369552462728, 3.1018851575810626, 12.252344132939578 ], [ -3.4748127530903616e-7, 3.1018851575810626, 12.252344132939578 ], [ 2.9628585043878863, 0.28010562557104995, 14.4706389532226 ], [ 0.11279850855147414, 0.07916669256179752, 14.619339282745138 ], [ 4.627203282141514, 2.5743062915927752, 14.717609453910264 ], [ 1.7351354702535153, 2.425719722845824, 14.341676194415383 ], [ -1.341856759032706, 0.10209989550044982, 16.490091558778428 ], [ -1.2242936548523073, 1.3941674726598359, 16.92211117328094 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pd6S", "chemical_formula_reduced": "HOs6Pd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjYyNA==", "lattice_vectors": [ [ 5.575274605455095, 0, 0 ], [ -2.6356998134796927, 4.737360664751668, 0 ], [ 0, 0, 24.504688265879157 ] ], "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": [ "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": [ "Os", "Os", "Pd", "Pd", "Pd", "Os", "Os", "Pd", "Os", "Pd", "Pd", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32963.44461413965 ]
[]
[]
[]
[]
40,542
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.184186
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9166883643619046, 1.9166883643619046, 0 ], [ 1.9166883643619046, 0, 2.0241708567557017 ], [ 0, 1.9166883643619046, 2.0241708567557017 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pd2", "chemical_formula_reduced": "OsPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM0MQ==", "lattice_vectors": [ [ 3.833376728723809, 0, 0 ], [ 0, 3.833376728723809, 0 ], [ 0, 0, 4.0483417135114035 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Os", "Os" ], "system_name": "bulk" } ]
[ -10873.126079448237 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.710604108178948, 0, 9.999999292331042 ], [ 1.3553021040894704, 2.435996527612075, 9.999999292331042 ], [ -1.3553021040894704, 2.435996527612075, 9.999999292331042 ], [ 2.710604108178948, 1.5080839932775696, 12.25234423293957 ], [ 0, 1.5080839932775696, 12.25234423293957 ], [ -1.3553021040894704, 3.9440805208896452, 12.25234423293957 ], [ 1.3553021040894704, 3.9440805208896452, 12.25234423293957 ], [ -0.000006599999532938488, 2.928881192732155, 14.572622668740657 ], [ 2.7105631081818493, 2.9288776927324025, 14.572622868740643 ], [ 4.0658944122692535, 0.4066329712238449, 14.353224784266766 ], [ 1.3552891040903905, 0.406651071222564, 14.353231484266292 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pd6", "chemical_formula_reduced": "OsPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA2MA==", "lattice_vectors": [ [ 5.421208616357868, 0, 0 ], [ -2.7106038081789694, 4.871992655224179, 0 ], [ 0, 0, 24.504688265879157 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Os", "Os", "Pd", "Pd", "Os", "Os", "Pd", "Pd", "Os", "Os" ], "system_name": "star" } ]
[ -32613.372796675914 ]
[]
[]
[ { "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": [ [ -1.469788090950252, 3.835089982786292, 9.999999239656406 ], [ -0.1519381842104055, 1.4664096504104576, 9.999999239656406 ], [ 2.635699118517142, 1.4664096504104576, 9.999999239656406 ], [ 1.3178492117772955, 3.835089982786292, 9.999999239656406 ], [ 1.317849559258571, 0.7332048252052288, 12.252344132939578 ], [ 4.105486861986119, 0.7332048252052288, 12.252344132939578 ], [ 2.7876369552462728, 3.1018851575810626, 12.252344132939578 ], [ -3.4748127530903616e-7, 3.1018851575810626, 12.252344132939578 ], [ 2.781112390651746, 0.2447520483404371, 14.456891945628882 ], [ -0.06177258878154533, 0.08974213016703457, 14.5794936549326 ], [ 4.327513334288543, 2.5327174760529867, 14.599525404430555 ], [ 1.6150612756860192, 2.4164429568690577, 14.366591801798794 ], [ 3.8840244147776053, -0.27027682443074175, 16.451648432294096 ], [ 4.298683816196744, 0.9089135227861469, 17.040789559469847 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pd6S", "chemical_formula_reduced": "HOs6Pd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjYzMA==", "lattice_vectors": [ [ 5.575274605455095, 0, 0 ], [ -2.6356998134796927, 4.737360664751668, 0 ], [ 0, 0, 24.504688265879157 ] ], "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": [ "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": [ "Os", "Os", "Pd", "Pd", "Pd", "Os", "Os", "Pd", "Os", "Pd", "Pd", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32963.49426348642 ]
[]
[]
[]
[]
40,564
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.626778
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9085488649379119, 1.9085488649379119, 0 ], [ 1.9085488649379119, 0, 1.958936261372152 ], [ 0, 1.9085488649379119, 1.958936261372152 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Rh2", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM2OA==", "lattice_vectors": [ [ 3.8170977298758237, 0, 0 ], [ 0, 3.8170977298758237, 0 ], [ 0, 0, 3.9178727227442898 ] ], "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": [ "Rh", "Rh", "Os", "Os" ], "system_name": "bulk" } ]
[ -10124.162924680919 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.699095708993362, 0, 9.999999292331042 ], [ 1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ -1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ 2.699095708993362, 1.5312560916377522, 12.222694135037816 ], [ 0, 1.5312560916377522, 12.222694135037816 ], [ -1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ 1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ -5.999999575398625e-7, 3.124960378856239, 14.37727198256502 ], [ 2.6990969089932766, 3.1249581788563945, 14.377273582564907 ], [ 4.048644513489975, 0.6549518536510872, 14.361560783676854 ], [ 1.3495462044967976, 0.6549538536509456, 14.361565383676526 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Rh6", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjEwOA==", "lattice_vectors": [ [ 5.3981916179867095, 0, 0 ], [ -2.6990958089933548, 4.75760866331878, 0 ], [ 0, 0, 24.445388270075632 ] ], "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": [ "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os" ], "system_name": "star" } ]
[ -30364.84511209752 ]
[]
[]
[ { "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": [ [ 2.6637047375766607, 1.51117772079453, 9.999999259993803 ], [ 1.3318523318277276, 3.8587905546612458, 9.999999259993803 ], [ -1.4031049746278197, 3.8587905546612458, 9.999999259993803 ], [ -0.07125256887888654, 1.51117772079453, 9.999999259993803 ], [ 4.066809671177069, 0.7555888627448779, 12.222694135037816 ], [ 1.3318523647215208, 0.7555888627448779, 12.222694135037816 ], [ 2.7349572654281356, 3.1032016966115936, 12.222694135037816 ], [ -4.102741213429795e-8, 3.1032016966115936, 12.222694135037816 ], [ -0.032976577274299826, -0.01870784965476946, 14.371966137479408 ], [ 2.774126931732615, -0.045913160980033896, 14.40114187949746 ], [ 1.3837891696195441, 2.40478891156896, 14.401142368405226 ], [ -1.3472653242448884, 2.3388689573627266, 14.355657005568814 ], [ 2.318795147667884, 1.3155029938091942, 16.28685639276761 ], [ 3.5005677125417516, 1.985947615431424, 16.587654817572886 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Rh6S", "chemical_formula_reduced": "HOs6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjMxNg==", "lattice_vectors": [ [ 5.469914612911095, 0, 0 ], [ -2.663704811497866, 4.695225667733431, 0 ], [ 0, 0, 24.445388270075632 ] ], "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", "Rh", "Os", "Os", "Os", "Rh", "Os", "Rh", "Rh", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -30715.409170978146 ]
[]
[]
[]
[]
40,588
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.401435
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9085488649379119, 1.9085488649379119, 0 ], [ 1.9085488649379119, 0, 1.958936261372152 ], [ 0, 1.9085488649379119, 1.958936261372152 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Rh2", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM2OA==", "lattice_vectors": [ [ 3.8170977298758237, 0, 0 ], [ 0, 3.8170977298758237, 0 ], [ 0, 0, 3.9178727227442898 ] ], "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": [ "Rh", "Rh", "Os", "Os" ], "system_name": "bulk" } ]
[ -10124.162924680919 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.699095708993362, 0, 9.999999292331042 ], [ 1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ -1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ 2.699095708993362, 1.5312560916377522, 12.222694135037816 ], [ 0, 1.5312560916377522, 12.222694135037816 ], [ -1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ 1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ -5.999999575398625e-7, 3.124960378856239, 14.37727198256502 ], [ 2.6990969089932766, 3.1249581788563945, 14.377273582564907 ], [ 4.048644513489975, 0.6549518536510872, 14.361560783676854 ], [ 1.3495462044967976, 0.6549538536509456, 14.361565383676526 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Rh6", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjEwOA==", "lattice_vectors": [ [ 5.3981916179867095, 0, 0 ], [ -2.6990958089933548, 4.75760866331878, 0 ], [ 0, 0, 24.445388270075632 ] ], "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": [ "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os" ], "system_name": "star" } ]
[ -30364.84511209752 ]
[]
[]
[ { "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": [ [ 2.6637047375766607, 1.51117772079453, 9.999999259993803 ], [ 1.3318523318277276, 3.8587905546612458, 9.999999259993803 ], [ -1.4031049746278197, 3.8587905546612458, 9.999999259993803 ], [ -0.07125256887888654, 1.51117772079453, 9.999999259993803 ], [ 4.066809671177069, 0.7555888627448779, 12.222694135037816 ], [ 1.3318523647215208, 0.7555888627448779, 12.222694135037816 ], [ 2.7349572654281356, 3.1032016966115936, 12.222694135037816 ], [ -4.102741213429795e-8, 3.1032016966115936, 12.222694135037816 ], [ -0.02247532253998108, -0.00789343497401807, 14.377937461362915 ], [ 2.777352094485585, -0.04265746333067352, 14.335840302676901 ], [ 1.3930648848389855, 2.3784133499141484, 14.403055244482749 ], [ -1.336725559224995, 2.3417620474289933, 14.415850058484859 ], [ 2.708418229531246, 1.9998462111678936, 16.302035292151533 ], [ 2.754397182297378, 0.6207490525774294, 16.551269079402292 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Rh6S", "chemical_formula_reduced": "HOs6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjMxNA==", "lattice_vectors": [ [ 5.469914612911095, 0, 0 ], [ -2.663704811497866, 4.695225667733431, 0 ], [ 0, 0, 24.445388270075632 ] ], "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", "Rh", "Os", "Os", "Os", "Rh", "Os", "Rh", "Rh", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -30715.183827793968 ]
[]
[]
[]
[]
40,611
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.931349
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9085488649379119, 1.9085488649379119, 0 ], [ 1.9085488649379119, 0, 1.958936261372152 ], [ 0, 1.9085488649379119, 1.958936261372152 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Rh2", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM2OA==", "lattice_vectors": [ [ 3.8170977298758237, 0, 0 ], [ 0, 3.8170977298758237, 0 ], [ 0, 0, 3.9178727227442898 ] ], "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": [ "Rh", "Rh", "Os", "Os" ], "system_name": "bulk" } ]
[ -10124.162924680919 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.699095708993362, 0, 9.999999292331042 ], [ 1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ -1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ 2.699095708993362, 1.5312560916377522, 12.222694135037816 ], [ 0, 1.5312560916377522, 12.222694135037816 ], [ -1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ 1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ -5.999999575398625e-7, 3.124960378856239, 14.37727198256502 ], [ 2.6990969089932766, 3.1249581788563945, 14.377273582564907 ], [ 4.048644513489975, 0.6549518536510872, 14.361560783676854 ], [ 1.3495462044967976, 0.6549538536509456, 14.361565383676526 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Rh6", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjEwOA==", "lattice_vectors": [ [ 5.3981916179867095, 0, 0 ], [ -2.6990958089933548, 4.75760866331878, 0 ], [ 0, 0, 24.445388270075632 ] ], "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": [ "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os" ], "system_name": "star" } ]
[ -30364.84511209752 ]
[]
[]
[ { "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": [ [ 2.6637047375766607, 1.51117772079453, 9.999999259993803 ], [ 1.3318523318277276, 3.8587905546612458, 9.999999259993803 ], [ -1.4031049746278197, 3.8587905546612458, 9.999999259993803 ], [ -0.07125256887888654, 1.51117772079453, 9.999999259993803 ], [ 4.066809671177069, 0.7555888627448779, 12.222694135037816 ], [ 1.3318523647215208, 0.7555888627448779, 12.222694135037816 ], [ 2.7349572654281356, 3.1032016966115936, 12.222694135037816 ], [ -4.102741213429795e-8, 3.1032016966115936, 12.222694135037816 ], [ -0.07170843261966146, -0.04590094400284645, 14.346556989776785 ], [ 2.673746043855024, 0.05683812944435773, 14.41564811513236 ], [ 1.4469304550992863, 2.279820991786496, 14.359741634385637 ], [ -1.3543591456175257, 2.3254663323992166, 14.428476908224164 ], [ -0.07465755243805638, 3.2557569312796484, 16.23493680817541 ], [ -0.6314805738100919, 3.883997967646053, 17.33261096222243 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Rh6S", "chemical_formula_reduced": "HOs6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjMyMA==", "lattice_vectors": [ [ 5.469914612911095, 0, 0 ], [ -2.663704811497866, 4.695225667733431, 0 ], [ 0, 0, 24.445388270075632 ] ], "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", "Rh", "Os", "Os", "Os", "Rh", "Os", "Rh", "Rh", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -30714.713742157932 ]
[]
[]
[]
[]
40,634
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.809247
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0096254577850345, 2.0096254577850345 ], [ 2.0096254577850345, 0, 2.0096254577850345 ], [ 2.0096254577850345, 2.0096254577850345, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgPt3", "chemical_formula_reduced": "AgPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ3MQ==", "lattice_vectors": [ [ 4.019250715570083, 0, 0 ], [ 0, 4.019250715570083, 0 ], [ 0, 0, 4.019250715570083 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ag" ], "system_name": "bulk" } ]
[ -12704.875264223707 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4210197994388327, 2.461278425822954, 9.999999292331042 ], [ 1.4210197994388327, 2.461278425822954, 9.999999292331042 ], [ 2.8420395988776654, 0, 9.999999292331042 ], [ 2.8420395988776654, 1.6408522838819692, 12.32051482811535 ], [ 1.4210197994388327, 4.102130809704916, 12.32051482811535 ], [ -1.4210197994388327, 4.102130809704916, 12.32051482811535 ], [ 0, 1.6408522838819692, 12.32051482811535 ], [ 9.999999292331041e-8, 3.2866729674123403, 14.599802466817227 ], [ 1.4253202991344998, 0.817954542115892, 14.599802866817198 ], [ 4.258758698620846, 0.8179543421159062, 14.599803366817163 ], [ 2.8420394988776727, 3.2817148677632093, 14.911186944781512 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Pt9", "chemical_formula_reduced": "AgPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc5NA==", "lattice_vectors": [ [ 5.684079597755303, 0, 0 ], [ -2.8420397988776513, 4.922556651645922, 0 ], [ 0, 0, 24.64102925623073 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ag", "Pt", "Pt", "Pt", "Ag", "Pt", "Pt", "Pt", "Ag" ], "system_name": "star" } ]
[ -38109.97810789908 ]
[]
[]
[ { "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": [ [ 5.684079600597342, 3.281704436071467, 9.999999095020234 ], [ 2.8420398017196913, 3.281704436071467, 9.999999095020234 ], [ 4.263059701158516, 0.8204261102485059, 9.999999095020234 ], [ 1.4210199022808654, 0.8204261102485059, 9.999999095020234 ], [ 2.8420397960356114, 1.6408522155744552, 12.320514628115365 ], [ 5.684079594913263, 1.6408522155744552, 12.320514628115365 ], [ 4.263059695474437, 4.1021305413974165, 12.320514628115365 ], [ 7.105099494352089, 4.1021305413974165, 12.320514628115365 ], [ 1.42093774175232, 2.456224356598943, 14.570813503139437 ], [ 4.263163125828838, 2.3723385469072396, 14.76564654851921 ], [ 2.8478434572999447, -0.05526611946715701, 14.706388766440602 ], [ -0.0057773326076360765, -0.05520840249041646, 14.706353135512295 ], [ 1.4210011135557552, 0.008551800149091607, 16.567594085019895 ], [ 4.263075642159748, 3.656986327731318, 17.06353782203862 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Pt9S", "chemical_formula_reduced": "Ag3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDMzMA==", "lattice_vectors": [ [ 5.684079597755303, 0, 0 ], [ 2.8420397988776513, 4.922556651645922, 0 ], [ 0, 0, 24.64102925623073 ] ], "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": [ "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", "Ag", "Pt", "Pt", "Pt", "Ag", "Pt", "Ag", "Pt", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -38459.72463571809 ]
[]
[]
[]
[]
40,706
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.508764
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9904090591449195, 1.9904090591449195, 0 ], [ 1.9904090591449195, 0, 2.154789847512201 ], [ 0, 1.9904090591449195, 2.154789847512201 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pt2", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk1MA==", "lattice_vectors": [ [ 3.9808177182898676, 0, 0 ], [ 0, 3.9808177182898676, 0 ], [ 0, 0, 4.309579695024402 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -13851.764988108436 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.814841000802426, 0, 9.999999292331042 ], [ 1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ -1.407420500401213, 2.5737432178641693, 9.999999292331042 ], [ 2.814841000802426, 1.5392619910711993, 12.356692425555172 ], [ 0, 1.5392619910711993, 12.356692425555172 ], [ -1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ 1.407420500401213, 4.113005208935368, 12.356692425555172 ], [ -0.000001399999900926346, 2.9842209888159292, 14.836256750084091 ], [ 2.814839800802511, 2.9842210888159224, 14.836257550084035 ], [ 4.222260901203682, 0.37301557360284393, 14.64323106374392 ], [ 1.4074198004012626, 0.37301517360287223, 14.643230863743934 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pt6", "chemical_formula_reduced": "AgPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM2MA==", "lattice_vectors": [ [ 5.62968160160488, 0, 0 ], [ -2.81484080080244, 5.147486635728324, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt", "Ag", "Ag", "Pt", "Pt" ], "system_name": "star" } ]
[ -41551.120124831796 ]
[]
[]
[ { "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": [ [ 2.7010502531771947, 1.477036787573358, 9.999999420483872 ], [ 1.350525348749657, 3.9467356128004263, 9.999999420483872 ], [ -0.2323755392333533, 1.477036787573358, 9.999999420483872 ], [ -1.582900443660891, 3.9467356128004263, 9.999999420483872 ], [ 4.283950923283096, 0.7385183913169802, 12.356692625555159 ], [ 2.933426018855558, 3.2082172165440483, 12.356692625555159 ], [ 1.350525130872548, 0.7385183913169802, 12.356692625555159 ], [ 2.2644501007640372e-7, 3.2082172165440483, 12.356692625555159 ], [ 2.998741084627867, 0.03571528283354812, 14.613091276841397 ], [ 0.023180596686301014, -0.001458870853652231, 14.78466563445743 ], [ 1.5970219200018223, 2.477423089848632, 14.720412043760417 ], [ -1.3392443688568405, 2.490002164935886, 14.78466370681338 ], [ 0.9592668265592155, 2.1286635675464685, 16.93786321543262 ], [ 5.63632629027539, 1.4780562199756402, 16.923817288784996 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pt6S", "chemical_formula_reduced": "Ag6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTU5Ng==", "lattice_vectors": [ [ 5.866851584821096, 0, 0 ], [ -2.701049808855076, 4.939397650454136, 0 ], [ 0, 0, 24.713385251110317 ] ], "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": [ "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": [ "Ag", "Ag", "Pt", "Pt", "Pt", "Pt", "Ag", "Ag", "Pt", "Ag", "Pt", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -41900.56616958391 ]
[]
[]
[]
[]
40,721
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.126155
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0096254577850345, 2.0096254577850345 ], [ 2.0096254577850345, 0, 2.0096254577850345 ], [ 2.0096254577850345, 2.0096254577850345, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgPt3", "chemical_formula_reduced": "AgPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ3MQ==", "lattice_vectors": [ [ 4.019250715570083, 0, 0 ], [ 0, 4.019250715570083, 0 ], [ 0, 0, 4.019250715570083 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ag" ], "system_name": "bulk" } ]
[ -12704.875264223707 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4210197994388327, 2.461278425822954, 9.999999292331042 ], [ 1.4210197994388327, 2.461278425822954, 9.999999292331042 ], [ 2.8420395988776654, 0, 9.999999292331042 ], [ 2.8420395988776654, 1.6408522838819692, 12.32051482811535 ], [ 1.4210197994388327, 4.102130809704916, 12.32051482811535 ], [ -1.4210197994388327, 4.102130809704916, 12.32051482811535 ], [ 0, 1.6408522838819692, 12.32051482811535 ], [ 9.999999292331041e-8, 3.2866729674123403, 14.599802466817227 ], [ 1.4253202991344998, 0.817954542115892, 14.599802866817198 ], [ 4.258758698620846, 0.8179543421159062, 14.599803366817163 ], [ 2.8420394988776727, 3.2817148677632093, 14.911186944781512 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Pt9", "chemical_formula_reduced": "AgPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc5NA==", "lattice_vectors": [ [ 5.684079597755303, 0, 0 ], [ -2.8420397988776513, 4.922556651645922, 0 ], [ 0, 0, 24.64102925623073 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ag", "Pt", "Pt", "Pt", "Ag", "Pt", "Pt", "Pt", "Ag" ], "system_name": "star" } ]
[ -38109.97810789908 ]
[]
[]
[ { "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": [ [ 5.684079600597342, 3.281704436071467, 9.999999095020234 ], [ 2.8420398017196913, 3.281704436071467, 9.999999095020234 ], [ 4.263059701158516, 0.8204261102485059, 9.999999095020234 ], [ 1.4210199022808654, 0.8204261102485059, 9.999999095020234 ], [ 2.8420397960356114, 1.6408522155744552, 12.320514628115365 ], [ 5.684079594913263, 1.6408522155744552, 12.320514628115365 ], [ 4.263059695474437, 4.1021305413974165, 12.320514628115365 ], [ 7.105099494352089, 4.1021305413974165, 12.320514628115365 ], [ 1.592962213085601, 2.5090794471985767, 14.69227403990822 ], [ 4.385959156471183, 2.53229048814724, 14.807430514316206 ], [ 2.969402879479281, 0.12484268213722031, 14.692200954615448 ], [ 0.14341178377375252, 0.0828230789361794, 14.55839932795912 ], [ 6.499042092645652, 3.7522672062941034, 16.53625761993519 ], [ 7.637901546809619, 4.409736819011926, 16.91048738719923 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Pt9S", "chemical_formula_reduced": "Ag3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDMxOA==", "lattice_vectors": [ [ 5.684079597755303, 0, 0 ], [ 2.8420397988776513, 4.922556651645922, 0 ], [ 0, 0, 24.64102925623073 ] ], "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": [ "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", "Ag", "Pt", "Pt", "Pt", "Ag", "Pt", "Ag", "Pt", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -38460.04154384841 ]
[]
[]
[]
[]
40,727
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.823362
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.956143061569818, 1.956143061569818 ], [ 1.956143061569818, 0, 1.956143061569818 ], [ 1.956143061569818, 1.956143061569818, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuPt3", "chemical_formula_reduced": "CuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ3Mg==", "lattice_vectors": [ [ 3.9122857231396644, 0, 0 ], [ 0, 3.9122857231396644, 0 ], [ 0, 0, 3.9122857231396644 ] ], "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": [ "Pt", "Pt", "Pt", "Cu" ], "system_name": "bulk" } ]
[ -14178.723683467872 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3832020021150813, 2.3957761304583483, 9.999999292331042 ], [ 1.3832020021150813, 2.3957761304583483, 9.999999292331042 ], [ 2.7664040042301625, 0, 9.999999292331042 ], [ 2.7664040042301625, 1.5971840869722322, 12.258758732485637 ], [ 1.3832020021150813, 3.9929603174305734, 12.258758732485637 ], [ -1.3832020021150813, 3.9929603174305734, 12.258758732485637 ], [ 0, 1.5971840869722322, 12.258758732485637 ], [ 0.000001699999879696277, 3.175501575279595, 14.515188072805126 ], [ 1.3668617032714334, 0.8080244428186144, 14.515189472805027 ], [ 4.16594660518887, 0.8080245428186074, 14.515188472805097 ], [ 2.766396604230686, 3.194373673944075, 14.55391867006428 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt9", "chemical_formula_reduced": "CuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc5Ng==", "lattice_vectors": [ [ 5.532807608460353, 0, 0 ], [ -2.7664038042301766, 4.791552660916668, 0 ], [ 0, 0, 24.51751726497129 ] ], "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": [ "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu" ], "system_name": "star" } ]
[ -42531.26370970868 ]
[]
[]
[ { "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": [ [ 4.149605709111668, 0.7985921117499623, 9.999999215549119 ], [ 2.76640380699658, 3.1943684422082965, 9.999999215549119 ], [ 1.383201904881492, 0.7985921117499623, 9.999999215549119 ], [ 5.532807611226757, 3.1943684422082965, 9.999999215549119 ], [ 5.532807605693949, 1.597184218708372, 12.258758632485645 ], [ 4.149605703578861, 3.992960549166706, 12.258758632485645 ], [ 6.916009507809038, 3.992960549166706, 12.258758632485645 ], [ 2.766403801463773, 1.597184218708372, 12.258758632485645 ], [ 2.781170972860502, 0.08822867993546976, 14.611690127447131 ], [ 1.3832040543772481, 2.5291997209062065, 14.468914498678574 ], [ 4.149598557957835, 2.419765075942423, 14.450782936548023 ], [ -0.014769702656209915, 0.08821836851414348, 14.611698708578174 ], [ 1.3832080435315337, -0.15151109925240908, 16.487358997517926 ], [ 4.149628205507405, 3.3081058727122667, 16.78627372398045 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Pt9S", "chemical_formula_reduced": "Cu3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDI5MA==", "lattice_vectors": [ [ 5.532807608460353, 0, 0 ], [ 2.7664038042301766, 4.791552660916668, 0 ], [ 0, 0, 24.51751726497129 ] ], "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": [ "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -42881.02435288885 ]
[]
[]
[]
[]
40,749
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.67195
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0096254577850345, 2.0096254577850345 ], [ 2.0096254577850345, 0, 2.0096254577850345 ], [ 2.0096254577850345, 2.0096254577850345, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgPt3", "chemical_formula_reduced": "AgPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ3MQ==", "lattice_vectors": [ [ 4.019250715570083, 0, 0 ], [ 0, 4.019250715570083, 0 ], [ 0, 0, 4.019250715570083 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ag" ], "system_name": "bulk" } ]
[ -12704.875264223707 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4210197994388327, 2.461278425822954, 9.999999292331042 ], [ 1.4210197994388327, 2.461278425822954, 9.999999292331042 ], [ 2.8420395988776654, 0, 9.999999292331042 ], [ 2.8420395988776654, 1.6408522838819692, 12.32051482811535 ], [ 1.4210197994388327, 4.102130809704916, 12.32051482811535 ], [ -1.4210197994388327, 4.102130809704916, 12.32051482811535 ], [ 0, 1.6408522838819692, 12.32051482811535 ], [ 9.999999292331041e-8, 3.2866729674123403, 14.599802466817227 ], [ 1.4253202991344998, 0.817954542115892, 14.599802866817198 ], [ 4.258758698620846, 0.8179543421159062, 14.599803366817163 ], [ 2.8420394988776727, 3.2817148677632093, 14.911186944781512 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Pt9", "chemical_formula_reduced": "AgPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc5NA==", "lattice_vectors": [ [ 5.684079597755303, 0, 0 ], [ -2.8420397988776513, 4.922556651645922, 0 ], [ 0, 0, 24.64102925623073 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ag", "Pt", "Pt", "Pt", "Ag", "Pt", "Pt", "Pt", "Ag" ], "system_name": "star" } ]
[ -38109.97810789908 ]
[]
[]
[ { "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": [ [ 5.684079600597342, 3.281704436071467, 9.999999095020234 ], [ 2.8420398017196913, 3.281704436071467, 9.999999095020234 ], [ 4.263059701158516, 0.8204261102485059, 9.999999095020234 ], [ 1.4210199022808654, 0.8204261102485059, 9.999999095020234 ], [ 2.8420397960356114, 1.6408522155744552, 12.320514628115365 ], [ 5.684079594913263, 1.6408522155744552, 12.320514628115365 ], [ 4.263059695474437, 4.1021305413974165, 12.320514628115365 ], [ 7.105099494352089, 4.1021305413974165, 12.320514628115365 ], [ 1.4202942698373762, 2.460970587271327, 14.688756188007483 ], [ 4.2635678038758, 2.490273080406466, 14.916374812761495 ], [ 2.848351920956282, 0.038407583729319336, 14.571127799467602 ], [ -0.006496763720284165, 0.03885054491217435, 14.570939591286143 ], [ 1.4216266664097665, 2.6852078744169896, 16.96645460623097 ], [ 7.105309393201434, 4.027084929681355, 17.14239332927456 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Pt9S", "chemical_formula_reduced": "Ag3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDMzNA==", "lattice_vectors": [ [ 5.684079597755303, 0, 0 ], [ 2.8420397988776513, 4.922556651645922, 0 ], [ 0, 0, 24.64102925623073 ] ], "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": [ "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", "Ag", "Pt", "Pt", "Pt", "Ag", "Pt", "Ag", "Pt", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -38459.58733863995 ]
[]
[]
[]
[]
40,768
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.08221
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.956143061569818, 1.956143061569818 ], [ 1.956143061569818, 0, 1.956143061569818 ], [ 1.956143061569818, 1.956143061569818, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuPt3", "chemical_formula_reduced": "CuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ3Mg==", "lattice_vectors": [ [ 3.9122857231396644, 0, 0 ], [ 0, 3.9122857231396644, 0 ], [ 0, 0, 3.9122857231396644 ] ], "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": [ "Pt", "Pt", "Pt", "Cu" ], "system_name": "bulk" } ]
[ -14178.723683467872 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3832020021150813, 2.3957761304583483, 9.999999292331042 ], [ 1.3832020021150813, 2.3957761304583483, 9.999999292331042 ], [ 2.7664040042301625, 0, 9.999999292331042 ], [ 2.7664040042301625, 1.5971840869722322, 12.258758732485637 ], [ 1.3832020021150813, 3.9929603174305734, 12.258758732485637 ], [ -1.3832020021150813, 3.9929603174305734, 12.258758732485637 ], [ 0, 1.5971840869722322, 12.258758732485637 ], [ 0.000001699999879696277, 3.175501575279595, 14.515188072805126 ], [ 1.3668617032714334, 0.8080244428186144, 14.515189472805027 ], [ 4.16594660518887, 0.8080245428186074, 14.515188472805097 ], [ 2.766396604230686, 3.194373673944075, 14.55391867006428 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt9", "chemical_formula_reduced": "CuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc5Ng==", "lattice_vectors": [ [ 5.532807608460353, 0, 0 ], [ -2.7664038042301766, 4.791552660916668, 0 ], [ 0, 0, 24.51751726497129 ] ], "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": [ "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu" ], "system_name": "star" } ]
[ -42531.26370970868 ]
[]
[]
[ { "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": [ [ 4.149605709111668, 0.7985921117499623, 9.999999215549119 ], [ 2.76640380699658, 3.1943684422082965, 9.999999215549119 ], [ 1.383201904881492, 0.7985921117499623, 9.999999215549119 ], [ 5.532807611226757, 3.1943684422082965, 9.999999215549119 ], [ 5.532807605693949, 1.597184218708372, 12.258758632485645 ], [ 4.149605703578861, 3.992960549166706, 12.258758632485645 ], [ 6.916009507809038, 3.992960549166706, 12.258758632485645 ], [ 2.766403801463773, 1.597184218708372, 12.258758632485645 ], [ 2.745662597650232, -0.11592757256043298, 14.57273971167117 ], [ 1.3830871682837118, 2.3105160844780395, 14.476213706813597 ], [ 4.149672014278049, 2.3444309769136145, 14.475695774261373 ], [ 0.0207471626473356, -0.11574787496099062, 14.572784627762797 ], [ 4.14958291947713, 0.09765203010003547, 16.46733600700045 ], [ 4.149490928251427, -1.1877405479221406, 16.91384047481658 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Pt9S", "chemical_formula_reduced": "Cu3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDI3MQ==", "lattice_vectors": [ [ 5.532807608460353, 0, 0 ], [ 2.7664038042301766, 4.791552660916668, 0 ], [ 0, 0, 24.51751726497129 ] ], "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": [ "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -42881.2832007697 ]
[]
[]
[]
[]
40,770
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.58514
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.956143061569818, 1.956143061569818 ], [ 1.956143061569818, 0, 1.956143061569818 ], [ 1.956143061569818, 1.956143061569818, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuPt3", "chemical_formula_reduced": "CuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ3Mg==", "lattice_vectors": [ [ 3.9122857231396644, 0, 0 ], [ 0, 3.9122857231396644, 0 ], [ 0, 0, 3.9122857231396644 ] ], "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": [ "Pt", "Pt", "Pt", "Cu" ], "system_name": "bulk" } ]
[ -14178.723683467872 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3832020021150813, 2.3957761304583483, 9.999999292331042 ], [ 1.3832020021150813, 2.3957761304583483, 9.999999292331042 ], [ 2.7664040042301625, 0, 9.999999292331042 ], [ 2.7664040042301625, 1.5971840869722322, 12.258758732485637 ], [ 1.3832020021150813, 3.9929603174305734, 12.258758732485637 ], [ -1.3832020021150813, 3.9929603174305734, 12.258758732485637 ], [ 0, 1.5971840869722322, 12.258758732485637 ], [ 0.000001699999879696277, 3.175501575279595, 14.515188072805126 ], [ 1.3668617032714334, 0.8080244428186144, 14.515189472805027 ], [ 4.16594660518887, 0.8080245428186074, 14.515188472805097 ], [ 2.766396604230686, 3.194373673944075, 14.55391867006428 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt9", "chemical_formula_reduced": "CuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc5Ng==", "lattice_vectors": [ [ 5.532807608460353, 0, 0 ], [ -2.7664038042301766, 4.791552660916668, 0 ], [ 0, 0, 24.51751726497129 ] ], "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": [ "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu" ], "system_name": "star" } ]
[ -42531.26370970868 ]
[]
[]
[ { "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": [ [ 4.149605709111668, 0.7985921117499623, 9.999999215549119 ], [ 2.76640380699658, 3.1943684422082965, 9.999999215549119 ], [ 1.383201904881492, 0.7985921117499623, 9.999999215549119 ], [ 5.532807611226757, 3.1943684422082965, 9.999999215549119 ], [ 5.532807605693949, 1.597184218708372, 12.258758632485645 ], [ 4.149605703578861, 3.992960549166706, 12.258758632485645 ], [ 6.916009507809038, 3.992960549166706, 12.258758632485645 ], [ 2.766403801463773, 1.597184218708372, 12.258758632485645 ], [ 2.745890197990417, 0.011916030856038427, 14.610661372422694 ], [ 1.383045536672862, 2.4259212292603003, 14.48634177060817 ], [ 4.141378756166345, 2.4008193773437645, 14.487466805922907 ], [ -0.02657378447103563, -0.015071843269571363, 14.486141585079702 ], [ 2.9127535783075964, -0.08453289307792015, 16.890250013914436 ], [ 4.074391350345972, -0.7553106011333266, 17.09242369237546 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Pt9S", "chemical_formula_reduced": "Cu3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDI5OA==", "lattice_vectors": [ [ 5.532807608460353, 0, 0 ], [ 2.7664038042301766, 4.791552660916668, 0 ], [ 0, 0, 24.51751726497129 ] ], "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": [ "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -42880.78613028457 ]
[]
[]
[]
[]
40,794
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
1.181669
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0096254577850345, 2.0096254577850345 ], [ 2.0096254577850345, 0, 2.0096254577850345 ], [ 2.0096254577850345, 2.0096254577850345, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgPt3", "chemical_formula_reduced": "AgPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ3MQ==", "lattice_vectors": [ [ 4.019250715570083, 0, 0 ], [ 0, 4.019250715570083, 0 ], [ 0, 0, 4.019250715570083 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ag" ], "system_name": "bulk" } ]
[ -12704.875264223707 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4210197994388327, 2.461278425822954, 9.999999292331042 ], [ 1.4210197994388327, 2.461278425822954, 9.999999292331042 ], [ 2.8420395988776654, 0, 9.999999292331042 ], [ 2.8420395988776654, 1.6408522838819692, 12.32051482811535 ], [ 1.4210197994388327, 4.102130809704916, 12.32051482811535 ], [ -1.4210197994388327, 4.102130809704916, 12.32051482811535 ], [ 0, 1.6408522838819692, 12.32051482811535 ], [ 9.999999292331041e-8, 3.2866729674123403, 14.599802466817227 ], [ 1.4253202991344998, 0.817954542115892, 14.599802866817198 ], [ 4.258758698620846, 0.8179543421159062, 14.599803366817163 ], [ 2.8420394988776727, 3.2817148677632093, 14.911186944781512 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Pt9", "chemical_formula_reduced": "AgPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc5NA==", "lattice_vectors": [ [ 5.684079597755303, 0, 0 ], [ -2.8420397988776513, 4.922556651645922, 0 ], [ 0, 0, 24.64102925623073 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ag", "Pt", "Pt", "Pt", "Ag", "Pt", "Pt", "Pt", "Ag" ], "system_name": "star" } ]
[ -38109.97810789908 ]
[]
[]
[ { "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": [ [ 5.684079600597342, 3.281704436071467, 9.999999095020234 ], [ 2.8420398017196913, 3.281704436071467, 9.999999095020234 ], [ 4.263059701158516, 0.8204261102485059, 9.999999095020234 ], [ 1.4210199022808654, 0.8204261102485059, 9.999999095020234 ], [ 2.8420397960356114, 1.6408522155744552, 12.320514628115365 ], [ 5.684079594913263, 1.6408522155744552, 12.320514628115365 ], [ 4.263059695474437, 4.1021305413974165, 12.320514628115365 ], [ 7.105099494352089, 4.1021305413974165, 12.320514628115365 ], [ 1.421075205533312, 2.446121252101538, 14.598992688504513 ], [ 4.263136291289056, 2.460967761723809, 14.842198267365871 ], [ 2.8290924403736155, 0.007377046771846263, 14.599000696839022 ], [ 0.013021254380846184, 0.007363839552349898, 14.599033444766901 ], [ 4.262934514989456, 2.461767623031578, 17.386524080220372 ], [ 4.263093799952023, 2.4610762696400807, 18.73910321971511 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Pt9S", "chemical_formula_reduced": "Ag3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDMzMg==", "lattice_vectors": [ [ 5.684079597755303, 0, 0 ], [ 2.8420397988776513, 4.922556651645922, 0 ], [ 0, 0, 24.64102925623073 ] ], "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": [ "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", "Ag", "Pt", "Pt", "Pt", "Ag", "Pt", "Ag", "Pt", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -38457.7337194435 ]
[]
[]
[]
[]
40,815
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.828353
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.956143061569818, 1.956143061569818 ], [ 1.956143061569818, 0, 1.956143061569818 ], [ 1.956143061569818, 1.956143061569818, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuPt3", "chemical_formula_reduced": "CuPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ3Mg==", "lattice_vectors": [ [ 3.9122857231396644, 0, 0 ], [ 0, 3.9122857231396644, 0 ], [ 0, 0, 3.9122857231396644 ] ], "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": [ "Pt", "Pt", "Pt", "Cu" ], "system_name": "bulk" } ]
[ -14178.723683467872 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3832020021150813, 2.3957761304583483, 9.999999292331042 ], [ 1.3832020021150813, 2.3957761304583483, 9.999999292331042 ], [ 2.7664040042301625, 0, 9.999999292331042 ], [ 2.7664040042301625, 1.5971840869722322, 12.258758732485637 ], [ 1.3832020021150813, 3.9929603174305734, 12.258758732485637 ], [ -1.3832020021150813, 3.9929603174305734, 12.258758732485637 ], [ 0, 1.5971840869722322, 12.258758732485637 ], [ 0.000001699999879696277, 3.175501575279595, 14.515188072805126 ], [ 1.3668617032714334, 0.8080244428186144, 14.515189472805027 ], [ 4.16594660518887, 0.8080245428186074, 14.515188472805097 ], [ 2.766396604230686, 3.194373673944075, 14.55391867006428 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Pt9", "chemical_formula_reduced": "CuPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc5Ng==", "lattice_vectors": [ [ 5.532807608460353, 0, 0 ], [ -2.7664038042301766, 4.791552660916668, 0 ], [ 0, 0, 24.51751726497129 ] ], "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": [ "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu" ], "system_name": "star" } ]
[ -42531.26370970868 ]
[]
[]
[ { "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": [ [ 4.149605709111668, 0.7985921117499623, 9.999999215549119 ], [ 2.76640380699658, 3.1943684422082965, 9.999999215549119 ], [ 1.383201904881492, 0.7985921117499623, 9.999999215549119 ], [ 5.532807611226757, 3.1943684422082965, 9.999999215549119 ], [ 5.532807605693949, 1.597184218708372, 12.258758632485645 ], [ 4.149605703578861, 3.992960549166706, 12.258758632485645 ], [ 6.916009507809038, 3.992960549166706, 12.258758632485645 ], [ 2.766403801463773, 1.597184218708372, 12.258758632485645 ], [ 2.7753190080115515, -0.005136942151373524, 14.51208482049115 ], [ 1.3831783240554647, 2.4060670762348946, 14.51211475637973 ], [ 4.1493980462437, 2.3960530569991603, 14.499032699517485 ], [ -0.008950204322305779, -0.005127474043315553, 14.512108357307723 ], [ 4.149650115425534, 2.3957217019664467, 16.774770399089935 ], [ 4.149618846763335, 2.3957596366888634, 18.132844690913707 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCu3Pt9S", "chemical_formula_reduced": "Cu3HPt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Pt", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDI5Ng==", "lattice_vectors": [ [ 5.532807608460353, 0, 0 ], [ 2.7664038042301766, 4.791552660916668, 0 ], [ 0, 0, 24.51751726497129 ] ], "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": [ "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "Pt", "Pt", "Cu", "Pt", "S", "H" ], "system_name": "SHstar" } ]
[ -42879.372637670815 ]
[]
[]
[]
[]
40,816
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-2.307442
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9419651625731438, 1.9419651625731438 ], [ 1.9419651625731438, 0, 1.9419651625731438 ], [ 1.9419651625731438, 1.9419651625731438, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdRh3", "chemical_formula_reduced": "PdRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyMw==", "lattice_vectors": [ [ 3.88393072514626, 0, 0 ], [ 0, 3.88393072514626, 0 ], [ 0, 0, 3.88393072514626 ] ], "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": [ "Rh", "Rh", "Rh", "Pd" ], "system_name": "bulk" } ]
[ -9748.438424617327 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3731767028245405, 2.3784118316871656, 9.999999292331042 ], [ 1.3731767028245405, 2.3784118316871656, 9.999999292331042 ], [ 2.746353405649081, 0, 9.999999292331042 ], [ 2.746353405649081, 1.585607887791444, 12.242387433644183 ], [ 1.3731767028245405, 3.96401971947861, 12.242387433644183 ], [ -1.3731767028245405, 3.96401971947861, 12.242387433644183 ], [ 0, 1.585607887791444, 12.242387433644183 ], [ -0.0000028999997947760025, 3.1951318738904195, 14.422400079371444 ], [ 1.393898501358123, 0.7808394447424125, 14.422385679372464 ], [ 4.098824809938871, 0.7808522447415067, 14.422404479371133 ], [ 2.746355005648968, 3.1712132755830647, 14.542626670863381 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Rh9", "chemical_formula_reduced": "PdRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA5MA==", "lattice_vectors": [ [ 5.492706611298177, 0, 0 ], [ -2.746353805649053, 4.756823663374331, 0 ], [ 0, 0, 24.484775267288338 ] ], "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": [ "Rh", "Rh", "Rh", "Pd", "Rh", "Rh", "Rh", "Pd", "Rh", "Rh", "Rh", "Pd" ], "system_name": "star" } ]
[ -29239.348968275746 ]
[]
[]
[ { "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": [ [ 5.49270694737784, 3.1712157771684955, 9.999999415246336 ], [ 4.119530044553313, 0.7928039454813297, 9.999999415246336 ], [ 2.7463536417287515, 3.1712157771684955, 9.999999415246336 ], [ 1.3731767389042249, 0.7928039454813297, 9.999999415246336 ], [ 6.865883678043005, 3.9640197178930014, 12.242387633644169 ], [ 2.7463534695693896, 1.5856078862058358, 12.242387633644169 ], [ 5.492706775218478, 1.5856078862058358, 12.242387633644169 ], [ 4.119530372393916, 3.9640197178930014, 12.242387633644169 ], [ 2.727933399828013, 0.010909794099243683, 14.521846364946507 ], [ 0.010768609269976897, 0.013475020666662547, 14.515773920317242 ], [ 1.367075385637011, 2.3620314763179766, 14.514783266309927 ], [ 4.118272274402597, 2.3794050088998415, 14.502417622317587 ], [ 4.116549051948934, -0.7925399607953072, 16.10600527700057 ], [ 1.3776227469414217, 0.7912513895899593, 15.479858396174308 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Rh9S", "chemical_formula_reduced": "HPd3Rh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDEwMw==", "lattice_vectors": [ [ 5.492706611298177, 0, 0 ], [ 2.746353805649053, 4.756823663374331, 0 ], [ 0, 0, 24.484775267288338 ] ], "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": [ "Rh", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -29590.593690671532 ]
[]
[]
[]
[]
40,853
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.214464
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8187288712941945, 1.8187288712941945 ], [ 1.8187288712941945, 0, 1.8187288712941945 ], [ 1.8187288712941945, 1.8187288712941945, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrNi3", "chemical_formula_reduced": "IrNi3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE2OQ==", "lattice_vectors": [ [ 3.637457742588389, 0, 0 ], [ 0, 3.637457742588389, 0 ], [ 0, 0, 3.637457742588389 ] ], "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", "Ni", "Ir" ], "system_name": "bulk" } ]
[ -16554.354891998686 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2860355089912527, 2.227478842368226, 9.999999292331042 ], [ 1.2860355089912527, 2.227478842368226, 9.999999292331042 ], [ 2.5720710179825055, 0, 9.999999292331042 ], [ 2.5720710179825055, 1.4849858949121504, 12.100086443714384 ], [ 1.2860355089912527, 3.712464737280376, 12.100086443714384 ], [ -1.2860355089912527, 3.712464737280376, 12.100086443714384 ], [ 0, 1.4849858949121504, 12.100086443714384 ], [ -0.0003000999787628545, 2.9806591890679868, 14.17759669669542 ], [ 1.2953304083334813, 0.7370300478426678, 14.177546996698938 ], [ 3.8487878276332137, 0.7373598478193287, 14.177666596690473 ], [ 2.5721662179757683, 2.969786189837435, 14.177287496717302 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Ni9", "chemical_formula_reduced": "IrNi3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI1Mg==", "lattice_vectors": [ [ 5.14414163596504, 0, 0 ], [ -2.57207081798252, 4.454957684736452, 0 ], [ 0, 0, 24.20017328742874 ] ], "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", "Ni", "Ir", "Ni", "Ni", "Ni", "Ir", "Ni", "Ni", "Ni", "Ir" ], "system_name": "star" } ]
[ -49656.488834877004 ]
[]
[]
[ { "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": [ [ 1.2860354115633308, 0.7424929489410611, 9.999999429458683 ], [ 2.5720708205545906, 2.969971791309287, 9.999999429458683 ], [ 3.8581062295458506, 0.7424929489410611, 9.999999429458683 ], [ 5.144141638537111, 2.969971791309287, 9.999999429458683 ], [ 2.572070815410449, 1.4849858934271647, 12.10008664371437 ], [ 5.1441416333929695, 1.4849858934271647, 12.10008664371437 ], [ 3.858106224401709, 3.7124647357953906, 12.10008664371437 ], [ 6.43017704238423, 3.7124647357953906, 12.10008664371437 ], [ 2.5226618622715224, -0.029233592705717248, 14.244768315892522 ], [ 0.03172722400792669, -0.008115462765553852, 14.114907282011384 ], [ 1.2466359086430985, 2.215267794444448, 14.127992049505991 ], [ 3.85845924883769, 2.2122083789842013, 14.24284198209884 ], [ 2.935564032304657, 1.1713718410795393, 16.113709390006328 ], [ 3.845000638791727, 0.2721987208847382, 16.57222668525898 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Ni9S", "chemical_formula_reduced": "HIr3Ni9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Ni", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMzI1MA==", "lattice_vectors": [ [ 5.14414163596504, 0, 0 ], [ 2.57207081798252, 4.454957684736452, 0 ], [ 0, 0, 24.20017328742874 ] ], "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": [ "Ir", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ir", "Ni", "Ni", "Ni", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -50006.640580202504 ]
[]
[]
[]
[]
40,874
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.155289
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9419651625731438, 1.9419651625731438 ], [ 1.9419651625731438, 0, 1.9419651625731438 ], [ 1.9419651625731438, 1.9419651625731438, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdRh3", "chemical_formula_reduced": "PdRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyMw==", "lattice_vectors": [ [ 3.88393072514626, 0, 0 ], [ 0, 3.88393072514626, 0 ], [ 0, 0, 3.88393072514626 ] ], "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": [ "Rh", "Rh", "Rh", "Pd" ], "system_name": "bulk" } ]
[ -9748.438424617327 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3731767028245405, 2.3784118316871656, 9.999999292331042 ], [ 1.3731767028245405, 2.3784118316871656, 9.999999292331042 ], [ 2.746353405649081, 0, 9.999999292331042 ], [ 2.746353405649081, 1.585607887791444, 12.242387433644183 ], [ 1.3731767028245405, 3.96401971947861, 12.242387433644183 ], [ -1.3731767028245405, 3.96401971947861, 12.242387433644183 ], [ 0, 1.585607887791444, 12.242387433644183 ], [ -0.0000028999997947760025, 3.1951318738904195, 14.422400079371444 ], [ 1.393898501358123, 0.7808394447424125, 14.422385679372464 ], [ 4.098824809938871, 0.7808522447415067, 14.422404479371133 ], [ 2.746355005648968, 3.1712132755830647, 14.542626670863381 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Rh9", "chemical_formula_reduced": "PdRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA5MA==", "lattice_vectors": [ [ 5.492706611298177, 0, 0 ], [ -2.746353805649053, 4.756823663374331, 0 ], [ 0, 0, 24.484775267288338 ] ], "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": [ "Rh", "Rh", "Rh", "Pd", "Rh", "Rh", "Rh", "Pd", "Rh", "Rh", "Rh", "Pd" ], "system_name": "star" } ]
[ -29239.348968275746 ]
[]
[]
[ { "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": [ [ 5.49270694737784, 3.1712157771684955, 9.999999415246336 ], [ 4.119530044553313, 0.7928039454813297, 9.999999415246336 ], [ 2.7463536417287515, 3.1712157771684955, 9.999999415246336 ], [ 1.3731767389042249, 0.7928039454813297, 9.999999415246336 ], [ 6.865883678043005, 3.9640197178930014, 12.242387633644169 ], [ 2.7463534695693896, 1.5856078862058358, 12.242387633644169 ], [ 5.492706775218478, 1.5856078862058358, 12.242387633644169 ], [ 4.119530372393916, 3.9640197178930014, 12.242387633644169 ], [ 2.7073107649337884, 0.02252138142083963, 14.468860625694386 ], [ 0.03905696106046791, 0.022541602678232638, 14.46887183972146 ], [ 1.3731669645316118, 2.3333836580236618, 14.468850317604 ], [ 4.119520099150071, 2.3784401300311386, 14.512213295328323 ], [ 6.865881816017204, 3.9640362811529974, 16.084862575618168 ], [ 6.86587730650036, 3.9639914052785574, 17.467902882537793 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Rh9S", "chemical_formula_reduced": "HPd3Rh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDA4Nw==", "lattice_vectors": [ [ 5.492706611298177, 0, 0 ], [ 2.746353805649053, 4.756823663374331, 0 ], [ 0, 0, 24.484775267288338 ] ], "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": [ "Rh", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -29589.44153795716 ]
[]
[]
[]
[]
40,877
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.912754
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0380792557714473, 2.0380792557714473, 0 ], [ 2.0380792557714473, 0, 2.061425654119295 ], [ 0, 2.0380792557714473, 2.061425654119295 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pd2", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA1Mw==", "lattice_vectors": [ [ 4.07615871154288, 0, 0 ], [ 0, 4.07615871154288, 0 ], [ 0, 0, 4.122851708238562 ] ], "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": [ "Pd", "Pd", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -13510.171996900408 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8823031960283356, 0, 9.999999292331042 ], [ 1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ -1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ 2.8823031960283356, 1.6514557831315924, 12.36227912515982 ], [ 0, 1.6514557831315924, 12.36227912515982 ], [ -1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ 1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ -1.9999998584662083e-7, 3.2866910674110597, 14.682461660967693 ], [ 2.8823034960283143, 3.2866910674110597, 14.68246056096777 ], [ 4.323454994042489, 0.797712043548391, 14.764436655166577 ], [ 1.4411514980141749, 0.7977112435484476, 14.764437255166534 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pd6", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU0Ng==", "lattice_vectors": [ [ 5.764606592056657, 0, 0 ], [ -2.882302796028364, 5.03051464400607, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag" ], "system_name": "star" } ]
[ -40526.36622649794 ]
[]
[]
[ { "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": [ [ 2.8658331234956176, 1.642018869650495, 9.99999931895576 ], [ 1.4329167248986705, 4.142903192670662, 9.99999931895576 ], [ -0.033035171360457305, 1.642018869650495, 9.99999931895576 ], [ -1.4659515699574044, 4.142903192670662, 9.99999931895576 ], [ 4.331784852272099, 0.8210094373261317, 12.36227912515982 ], [ 2.8988684536751514, 3.3218937603462995, 12.36227912515982 ], [ 1.432916557416024, 0.8210094373261317, 12.36227912515982 ], [ 1.5881907677872675e-7, 3.3218937603462995, 12.36227912515982 ], [ 2.8789691536781494, -0.011328430779887063, 14.70615214058503 ], [ 0.018187236069211667, -0.0057088186618445965, 14.766355228421205 ], [ 1.5039968396431938, 2.522603823125062, 14.751371626905788 ], [ -1.428706695228487, 2.5193576702720133, 14.766368802203683 ], [ -0.78210319279527, 1.2128723916843869, 16.643450564212664 ], [ -1.8988222260235028, 0.5730604665465409, 17.084766819586562 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pd6S", "chemical_formula_reduced": "Ag6HPd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODc3Mw==", "lattice_vectors": [ [ 5.79773658971215, 0, 0 ], [ -2.8658327971938946, 5.001768646040335, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Ag", "Ag", "Pd", "Pd", "Ag", "Pd", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -40876.21626165919 ]
[]
[]
[]
[]
40,889
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.82515
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9419651625731438, 1.9419651625731438 ], [ 1.9419651625731438, 0, 1.9419651625731438 ], [ 1.9419651625731438, 1.9419651625731438, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdRh3", "chemical_formula_reduced": "PdRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyMw==", "lattice_vectors": [ [ 3.88393072514626, 0, 0 ], [ 0, 3.88393072514626, 0 ], [ 0, 0, 3.88393072514626 ] ], "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": [ "Rh", "Rh", "Rh", "Pd" ], "system_name": "bulk" } ]
[ -9748.438424617327 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3731767028245405, 2.3784118316871656, 9.999999292331042 ], [ 1.3731767028245405, 2.3784118316871656, 9.999999292331042 ], [ 2.746353405649081, 0, 9.999999292331042 ], [ 2.746353405649081, 1.585607887791444, 12.242387433644183 ], [ 1.3731767028245405, 3.96401971947861, 12.242387433644183 ], [ -1.3731767028245405, 3.96401971947861, 12.242387433644183 ], [ 0, 1.585607887791444, 12.242387433644183 ], [ -0.0000028999997947760025, 3.1951318738904195, 14.422400079371444 ], [ 1.393898501358123, 0.7808394447424125, 14.422385679372464 ], [ 4.098824809938871, 0.7808522447415067, 14.422404479371133 ], [ 2.746355005648968, 3.1712132755830647, 14.542626670863381 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Rh9", "chemical_formula_reduced": "PdRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA5MA==", "lattice_vectors": [ [ 5.492706611298177, 0, 0 ], [ -2.746353805649053, 4.756823663374331, 0 ], [ 0, 0, 24.484775267288338 ] ], "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": [ "Rh", "Rh", "Rh", "Pd", "Rh", "Rh", "Rh", "Pd", "Rh", "Rh", "Rh", "Pd" ], "system_name": "star" } ]
[ -29239.348968275746 ]
[]
[]
[ { "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": [ [ 5.49270694737784, 3.1712157771684955, 9.999999415246336 ], [ 4.119530044553313, 0.7928039454813297, 9.999999415246336 ], [ 2.7463536417287515, 3.1712157771684955, 9.999999415246336 ], [ 1.3731767389042249, 0.7928039454813297, 9.999999415246336 ], [ 6.865883678043005, 3.9640197178930014, 12.242387633644169 ], [ 2.7463534695693896, 1.5856078862058358, 12.242387633644169 ], [ 5.492706775218478, 1.5856078862058358, 12.242387633644169 ], [ 4.119530372393916, 3.9640197178930014, 12.242387633644169 ], [ 2.7045404886367717, 0.02720473594273315, 14.465523767066637 ], [ 0.041729391264188315, 0.02720328511151582, 14.465527243904724 ], [ 1.3731451756618147, 2.3922734869811872, 14.399277514255708 ], [ 4.119528521927896, 2.454085965479374, 14.560194444454911 ], [ 4.11949997097258, 0.7047922664809635, 16.17236775903969 ], [ 4.119549785707671, 0.7962935132661918, 17.54327571290573 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Rh9S", "chemical_formula_reduced": "HPd3Rh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDA5MQ==", "lattice_vectors": [ [ 5.492706611298177, 0, 0 ], [ 2.746353805649053, 4.756823663374331, 0 ], [ 0, 0, 24.484775267288338 ] ], "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": [ "Rh", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -29589.111399243833 ]
[]
[]
[]
[]
40,900
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.614806
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0380792557714473, 2.0380792557714473, 0 ], [ 2.0380792557714473, 0, 2.061425654119295 ], [ 0, 2.0380792557714473, 2.061425654119295 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pd2", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA1Mw==", "lattice_vectors": [ [ 4.07615871154288, 0, 0 ], [ 0, 4.07615871154288, 0 ], [ 0, 0, 4.122851708238562 ] ], "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": [ "Pd", "Pd", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -13510.171996900408 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8823031960283356, 0, 9.999999292331042 ], [ 1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ -1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ 2.8823031960283356, 1.6514557831315924, 12.36227912515982 ], [ 0, 1.6514557831315924, 12.36227912515982 ], [ -1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ 1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ -1.9999998584662083e-7, 3.2866910674110597, 14.682461660967693 ], [ 2.8823034960283143, 3.2866910674110597, 14.68246056096777 ], [ 4.323454994042489, 0.797712043548391, 14.764436655166577 ], [ 1.4411514980141749, 0.7977112435484476, 14.764437255166534 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pd6", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU0Ng==", "lattice_vectors": [ [ 5.764606592056657, 0, 0 ], [ -2.882302796028364, 5.03051464400607, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag" ], "system_name": "star" } ]
[ -40526.36622649794 ]
[]
[]
[ { "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": [ [ 2.8658331234956176, 1.642018869650495, 9.99999931895576 ], [ 1.4329167248986705, 4.142903192670662, 9.99999931895576 ], [ -0.033035171360457305, 1.642018869650495, 9.99999931895576 ], [ -1.4659515699574044, 4.142903192670662, 9.99999931895576 ], [ 4.331784852272099, 0.8210094373261317, 12.36227912515982 ], [ 2.8988684536751514, 3.3218937603462995, 12.36227912515982 ], [ 1.432916557416024, 0.8210094373261317, 12.36227912515982 ], [ 1.5881907677872675e-7, 3.3218937603462995, 12.36227912515982 ], [ 2.9498249917197086, 0.06546301799339112, 14.817583425235302 ], [ 0.019644129654131835, 0.08061481573161734, 14.69867461825971 ], [ 1.5022701621604233, 2.526689827953236, 14.726195993814748 ], [ -1.3911583248683919, 2.5215704777298646, 14.71702189702685 ], [ 1.3166938828472694, -1.0630934492320545, 16.618879224049824 ], [ 0.18927254441061264, -0.27094863855705864, 16.78236401126859 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pd6S", "chemical_formula_reduced": "Ag6HPd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODc3Nw==", "lattice_vectors": [ [ 5.79773658971215, 0, 0 ], [ -2.8658327971938946, 5.001768646040335, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Ag", "Ag", "Pd", "Pd", "Ag", "Pd", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -40875.918313060574 ]
[]
[]
[]
[]
40,911
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.065006
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9419651625731438, 1.9419651625731438 ], [ 1.9419651625731438, 0, 1.9419651625731438 ], [ 1.9419651625731438, 1.9419651625731438, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdRh3", "chemical_formula_reduced": "PdRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyMw==", "lattice_vectors": [ [ 3.88393072514626, 0, 0 ], [ 0, 3.88393072514626, 0 ], [ 0, 0, 3.88393072514626 ] ], "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": [ "Rh", "Rh", "Rh", "Pd" ], "system_name": "bulk" } ]
[ -9748.438424617327 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3731767028245405, 2.3784118316871656, 9.999999292331042 ], [ 1.3731767028245405, 2.3784118316871656, 9.999999292331042 ], [ 2.746353405649081, 0, 9.999999292331042 ], [ 2.746353405649081, 1.585607887791444, 12.242387433644183 ], [ 1.3731767028245405, 3.96401971947861, 12.242387433644183 ], [ -1.3731767028245405, 3.96401971947861, 12.242387433644183 ], [ 0, 1.585607887791444, 12.242387433644183 ], [ -0.0000028999997947760025, 3.1951318738904195, 14.422400079371444 ], [ 1.393898501358123, 0.7808394447424125, 14.422385679372464 ], [ 4.098824809938871, 0.7808522447415067, 14.422404479371133 ], [ 2.746355005648968, 3.1712132755830647, 14.542626670863381 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Rh9", "chemical_formula_reduced": "PdRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA5MA==", "lattice_vectors": [ [ 5.492706611298177, 0, 0 ], [ -2.746353805649053, 4.756823663374331, 0 ], [ 0, 0, 24.484775267288338 ] ], "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": [ "Rh", "Rh", "Rh", "Pd", "Rh", "Rh", "Rh", "Pd", "Rh", "Rh", "Rh", "Pd" ], "system_name": "star" } ]
[ -29239.348968275746 ]
[]
[]
[ { "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": [ [ 5.49270694737784, 3.1712157771684955, 9.999999415246336 ], [ 4.119530044553313, 0.7928039454813297, 9.999999415246336 ], [ 2.7463536417287515, 3.1712157771684955, 9.999999415246336 ], [ 1.3731767389042249, 0.7928039454813297, 9.999999415246336 ], [ 6.865883678043005, 3.9640197178930014, 12.242387633644169 ], [ 2.7463534695693896, 1.5856078862058358, 12.242387633644169 ], [ 5.492706775218478, 1.5856078862058358, 12.242387633644169 ], [ 4.119530372393916, 3.9640197178930014, 12.242387633644169 ], [ 2.728725397723465, -0.024384805252258904, 14.488041459973726 ], [ 0.007585248981938438, 0.022937917441746673, 14.369895881874063 ], [ 1.3625414922536034, 2.3964277780615926, 14.480801532290165 ], [ 4.133525272874696, 2.3735476655410035, 14.573987942601736 ], [ 2.561603294991018, 1.7977229016879297, 16.333010631149328 ], [ 2.396343416788821, 0.3728584331589802, 16.433952618511587 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HPd3Rh9S", "chemical_formula_reduced": "HPd3Rh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDA5OQ==", "lattice_vectors": [ [ 5.492706611298177, 0, 0 ], [ 2.746353805649053, 4.756823663374331, 0 ], [ 0, 0, 24.484775267288338 ] ], "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": [ "Rh", "Rh", "Rh", "Pd", "Pd", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -29589.35125493931 ]
[]
[]
[]
[]
40,922
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.658697
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0380792557714473, 2.0380792557714473, 0 ], [ 2.0380792557714473, 0, 2.061425654119295 ], [ 0, 2.0380792557714473, 2.061425654119295 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pd2", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA1Mw==", "lattice_vectors": [ [ 4.07615871154288, 0, 0 ], [ 0, 4.07615871154288, 0 ], [ 0, 0, 4.122851708238562 ] ], "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": [ "Pd", "Pd", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -13510.171996900408 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8823031960283356, 0, 9.999999292331042 ], [ 1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ -1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ 2.8823031960283356, 1.6514557831315924, 12.36227912515982 ], [ 0, 1.6514557831315924, 12.36227912515982 ], [ -1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ 1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ -1.9999998584662083e-7, 3.2866910674110597, 14.682461660967693 ], [ 2.8823034960283143, 3.2866910674110597, 14.68246056096777 ], [ 4.323454994042489, 0.797712043548391, 14.764436655166577 ], [ 1.4411514980141749, 0.7977112435484476, 14.764437255166534 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pd6", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU0Ng==", "lattice_vectors": [ [ 5.764606592056657, 0, 0 ], [ -2.882302796028364, 5.03051464400607, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag" ], "system_name": "star" } ]
[ -40526.36622649794 ]
[]
[]
[ { "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": [ [ 2.8658331234956176, 1.642018869650495, 9.99999931895576 ], [ 1.4329167248986705, 4.142903192670662, 9.99999931895576 ], [ -0.033035171360457305, 1.642018869650495, 9.99999931895576 ], [ -1.4659515699574044, 4.142903192670662, 9.99999931895576 ], [ 4.331784852272099, 0.8210094373261317, 12.36227912515982 ], [ 2.8988684536751514, 3.3218937603462995, 12.36227912515982 ], [ 1.432916557416024, 0.8210094373261317, 12.36227912515982 ], [ 1.5881907677872675e-7, 3.3218937603462995, 12.36227912515982 ], [ 2.8266182664378046, -0.007575573754151125, 14.755283175643779 ], [ -0.05668592140691902, 0.03185908550414726, 14.700114007867372 ], [ 1.3763874333673618, 2.506843065055949, 14.73895448398587 ], [ -1.4487634070472775, 2.5149411635770145, 14.734980060696248 ], [ 3.085212547765675, 3.2796208424680366, 16.592676236114364 ], [ 3.158006885486149, 4.652096235432511, 16.78529819821895 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pd6S", "chemical_formula_reduced": "Ag6HPd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODc3OQ==", "lattice_vectors": [ [ 5.79773658971215, 0, 0 ], [ -2.8658327971938946, 5.001768646040335, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Ag", "Ag", "Pd", "Pd", "Ag", "Pd", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -40875.962204750635 ]
[]
[]
[]
[]
40,933
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.504505
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0380792557714473, 2.0380792557714473, 0 ], [ 2.0380792557714473, 0, 2.061425654119295 ], [ 0, 2.0380792557714473, 2.061425654119295 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pd2", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA1Mw==", "lattice_vectors": [ [ 4.07615871154288, 0, 0 ], [ 0, 4.07615871154288, 0 ], [ 0, 0, 4.122851708238562 ] ], "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": [ "Pd", "Pd", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -13510.171996900408 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8823031960283356, 0, 9.999999292331042 ], [ 1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ -1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ 2.8823031960283356, 1.6514557831315924, 12.36227912515982 ], [ 0, 1.6514557831315924, 12.36227912515982 ], [ -1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ 1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ -1.9999998584662083e-7, 3.2866910674110597, 14.682461660967693 ], [ 2.8823034960283143, 3.2866910674110597, 14.68246056096777 ], [ 4.323454994042489, 0.797712043548391, 14.764436655166577 ], [ 1.4411514980141749, 0.7977112435484476, 14.764437255166534 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pd6", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU0Ng==", "lattice_vectors": [ [ 5.764606592056657, 0, 0 ], [ -2.882302796028364, 5.03051464400607, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag" ], "system_name": "star" } ]
[ -40526.36622649794 ]
[]
[]
[ { "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": [ [ 2.8658331234956176, 1.642018869650495, 9.99999931895576 ], [ 1.4329167248986705, 4.142903192670662, 9.99999931895576 ], [ -0.033035171360457305, 1.642018869650495, 9.99999931895576 ], [ -1.4659515699574044, 4.142903192670662, 9.99999931895576 ], [ 4.331784852272099, 0.8210094373261317, 12.36227912515982 ], [ 2.8988684536751514, 3.3218937603462995, 12.36227912515982 ], [ 1.432916557416024, 0.8210094373261317, 12.36227912515982 ], [ 1.5881907677872675e-7, 3.3218937603462995, 12.36227912515982 ], [ 2.8450749118980756, -0.014622590608400583, 14.761030250861715 ], [ -0.017436303516831834, -0.009989807437147289, 14.70003755953326 ], [ 1.4261334624263458, 2.461870982742, 14.761030547556414 ], [ -1.464053387533804, 2.4830439595940157, 14.701032129613438 ], [ 2.0234971571947487, 4.481284290623722, 16.807855550040394 ], [ 3.066707878771302, 5.079001515901933, 17.438633697004338 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pd6S", "chemical_formula_reduced": "Ag6HPd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODc3MQ==", "lattice_vectors": [ [ 5.79773658971215, 0, 0 ], [ -2.8658327971938946, 5.001768646040335, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Ag", "Ag", "Pd", "Pd", "Ag", "Pd", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -40875.80801253242 ]
[]
[]
[]
[]
40,956
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.87651
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9166883643619046, 1.9166883643619046, 0 ], [ 1.9166883643619046, 0, 2.0241708567557017 ], [ 0, 1.9166883643619046, 2.0241708567557017 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Pd2", "chemical_formula_reduced": "OsPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM0MQ==", "lattice_vectors": [ [ 3.833376728723809, 0, 0 ], [ 0, 3.833376728723809, 0 ], [ 0, 0, 4.0483417135114035 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Os", "Os" ], "system_name": "bulk" } ]
[ -10873.126079448237 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.710604108178948, 0, 9.999999292331042 ], [ 1.3553021040894704, 2.435996527612075, 9.999999292331042 ], [ -1.3553021040894704, 2.435996527612075, 9.999999292331042 ], [ 2.710604108178948, 1.5080839932775696, 12.25234423293957 ], [ 0, 1.5080839932775696, 12.25234423293957 ], [ -1.3553021040894704, 3.9440805208896452, 12.25234423293957 ], [ 1.3553021040894704, 3.9440805208896452, 12.25234423293957 ], [ -0.000006599999532938488, 2.928881192732155, 14.572622668740657 ], [ 2.7105631081818493, 2.9288776927324025, 14.572622868740643 ], [ 4.0658944122692535, 0.4066329712238449, 14.353224784266766 ], [ 1.3552891040903905, 0.406651071222564, 14.353231484266292 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Pd6", "chemical_formula_reduced": "OsPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA2MA==", "lattice_vectors": [ [ 5.421208616357868, 0, 0 ], [ -2.7106038081789694, 4.871992655224179, 0 ], [ 0, 0, 24.504688265879157 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Os", "Os", "Pd", "Pd", "Os", "Os", "Pd", "Pd", "Os", "Os" ], "system_name": "star" } ]
[ -32613.372796675914 ]
[]
[]
[ { "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": [ [ -1.469788090950252, 3.835089982786292, 9.999999239656406 ], [ -0.1519381842104055, 1.4664096504104576, 9.999999239656406 ], [ 2.635699118517142, 1.4664096504104576, 9.999999239656406 ], [ 1.3178492117772955, 3.835089982786292, 9.999999239656406 ], [ 1.317849559258571, 0.7332048252052288, 12.252344132939578 ], [ 4.105486861986119, 0.7332048252052288, 12.252344132939578 ], [ 2.7876369552462728, 3.1018851575810626, 12.252344132939578 ], [ -3.4748127530903616e-7, 3.1018851575810626, 12.252344132939578 ], [ 2.8643871922234956, 0.035463905623134305, 14.342109559827366 ], [ -0.006530769677237671, -0.0007383318716835416, 14.528173094222357 ], [ 4.244255344798253, 2.3618257315333486, 14.52575244760139 ], [ 1.4514612499760358, 2.3724252349307626, 14.486011993910887 ], [ 1.5895851557281102, 2.4220440947158957, 16.776591723828126 ], [ 2.743011683816639, 3.08620196403014, 17.043523547539667 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Pd6S", "chemical_formula_reduced": "HOs6Pd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pd", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjYxNg==", "lattice_vectors": [ [ 5.575274605455095, 0, 0 ], [ -2.6356998134796927, 4.737360664751668, 0 ], [ 0, 0, 24.504688265879157 ] ], "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": [ "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": [ "Os", "Os", "Pd", "Pd", "Pd", "Os", "Os", "Pd", "Os", "Pd", "Pd", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -32963.18658763442 ]
[]
[]
[]
[]
40,966
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.854693
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9085488649379119, 1.9085488649379119, 0 ], [ 1.9085488649379119, 0, 1.958936261372152 ], [ 0, 1.9085488649379119, 1.958936261372152 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Rh2", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM2OA==", "lattice_vectors": [ [ 3.8170977298758237, 0, 0 ], [ 0, 3.8170977298758237, 0 ], [ 0, 0, 3.9178727227442898 ] ], "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": [ "Rh", "Rh", "Os", "Os" ], "system_name": "bulk" } ]
[ -10124.162924680919 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.699095708993362, 0, 9.999999292331042 ], [ 1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ -1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ 2.699095708993362, 1.5312560916377522, 12.222694135037816 ], [ 0, 1.5312560916377522, 12.222694135037816 ], [ -1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ 1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ -5.999999575398625e-7, 3.124960378856239, 14.37727198256502 ], [ 2.6990969089932766, 3.1249581788563945, 14.377273582564907 ], [ 4.048644513489975, 0.6549518536510872, 14.361560783676854 ], [ 1.3495462044967976, 0.6549538536509456, 14.361565383676526 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Rh6", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjEwOA==", "lattice_vectors": [ [ 5.3981916179867095, 0, 0 ], [ -2.6990958089933548, 4.75760866331878, 0 ], [ 0, 0, 24.445388270075632 ] ], "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": [ "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os" ], "system_name": "star" } ]
[ -30364.84511209752 ]
[]
[]
[ { "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": [ [ 2.6637047375766607, 1.51117772079453, 9.999999259993803 ], [ 1.3318523318277276, 3.8587905546612458, 9.999999259993803 ], [ -1.4031049746278197, 3.8587905546612458, 9.999999259993803 ], [ -0.07125256887888654, 1.51117772079453, 9.999999259993803 ], [ 4.066809671177069, 0.7555888627448779, 12.222694135037816 ], [ 1.3318523647215208, 0.7555888627448779, 12.222694135037816 ], [ 2.7349572654281356, 3.1032016966115936, 12.222694135037816 ], [ -4.102741213429795e-8, 3.1032016966115936, 12.222694135037816 ], [ 0.014990641938358732, 0.020678750447636916, 14.411327661654894 ], [ 2.7578832865946867, 0.013004310189213272, 14.302514149302189 ], [ 1.444326053338117, 2.371000142621426, 14.402493758359574 ], [ -1.3064101531352872, 2.3498665374920016, 14.411323310375783 ], [ 2.711499676582247, 3.089897586873044, 16.265585482618285 ], [ 1.912712028811268, 2.636740294897745, 17.290254071286043 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Rh6S", "chemical_formula_reduced": "HOs6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjMxMg==", "lattice_vectors": [ [ 5.469914612911095, 0, 0 ], [ -2.663704811497866, 4.695225667733431, 0 ], [ 0, 0, 24.445388270075632 ] ], "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", "Rh", "Os", "Os", "Os", "Rh", "Os", "Rh", "Rh", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -30714.637086192957 ]
[]
[]
[]
[]
40,988
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.204011
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9788162599653059, 1.9788162599653059 ], [ 1.9788162599653059, 0, 1.9788162599653059 ], [ 1.9788162599653059, 1.9788162599653059, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPt3", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE3OQ==", "lattice_vectors": [ [ 3.957632719930598, 0, 0 ], [ 0, 3.957632719930598, 0 ], [ 0, 0, 3.957632719930598 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir" ], "system_name": "bulk" } ]
[ -11162.963707264087 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 2.798468801961036, 0, 9.999999292331042 ], [ 2.798468801961036, 1.615696685662153, 12.284939530632903 ], [ 1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ -1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ 0, 1.615696685662153, 12.284939530632903 ], [ -2.9999997876993126e-7, 3.2201523721197964, 14.601044866729307 ], [ 1.3894983016695115, 0.8134680424333878, 14.601044866729307 ], [ 4.207438402252624, 0.8134680424333878, 14.601044766729313 ], [ 2.798466301961213, 3.231391671324426, 14.487143574789748 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt9", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI3Mg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ -2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir" ], "system_name": "star" } ]
[ -33483.389240931814 ]
[]
[]
[ { "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": [ [ 5.596937606720541, 3.2313937729399744, 9.999999384787577 ], [ 4.197703205740023, 0.8078484444467662, 9.999999384787577 ], [ 2.798468804759505, 3.2313937729399744, 9.999999384787577 ], [ 1.3992344037789868, 0.8078484444467662, 9.999999384787577 ], [ 2.798468799162567, 1.6156968840464419, 12.284939630632895 ], [ 5.596937601123604, 1.6156968840464419, 12.284939630632895 ], [ 4.197703200143085, 4.03924221253965, 12.284939630632895 ], [ 6.996172002104122, 4.03924221253965, 12.284939630632895 ], [ -0.04567647625757434, -0.034971783325610274, 14.539419196674904 ], [ 5.506609288371012, 4.848979432496906, 14.697460620724245 ], [ 6.893263827694012, 2.4616029102966848, 14.568006030066472 ], [ 4.1350946751517785, 2.44546298542651, 14.57031928419892 ], [ 3.380344393039077, 1.3939755339534128, 16.484549683147847 ], [ 4.4626412042151165, 0.675634081159071, 16.908094033300443 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pt9S", "chemical_formula_reduced": "HIr3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMzIxMg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ 2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -33833.53053286816 ]
[]
[]
[]
[]
41,056
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.120924
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0380792557714473, 2.0380792557714473, 0 ], [ 2.0380792557714473, 0, 2.061425654119295 ], [ 0, 2.0380792557714473, 2.061425654119295 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pd2", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA1Mw==", "lattice_vectors": [ [ 4.07615871154288, 0, 0 ], [ 0, 4.07615871154288, 0 ], [ 0, 0, 4.122851708238562 ] ], "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": [ "Pd", "Pd", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -13510.171996900408 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8823031960283356, 0, 9.999999292331042 ], [ 1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ -1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ 2.8823031960283356, 1.6514557831315924, 12.36227912515982 ], [ 0, 1.6514557831315924, 12.36227912515982 ], [ -1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ 1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ -1.9999998584662083e-7, 3.2866910674110597, 14.682461660967693 ], [ 2.8823034960283143, 3.2866910674110597, 14.68246056096777 ], [ 4.323454994042489, 0.797712043548391, 14.764436655166577 ], [ 1.4411514980141749, 0.7977112435484476, 14.764437255166534 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pd6", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU0Ng==", "lattice_vectors": [ [ 5.764606592056657, 0, 0 ], [ -2.882302796028364, 5.03051464400607, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag" ], "system_name": "star" } ]
[ -40526.36622649794 ]
[]
[]
[ { "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": [ [ 2.8658331234956176, 1.642018869650495, 9.99999931895576 ], [ 1.4329167248986705, 4.142903192670662, 9.99999931895576 ], [ -0.033035171360457305, 1.642018869650495, 9.99999931895576 ], [ -1.4659515699574044, 4.142903192670662, 9.99999931895576 ], [ 4.331784852272099, 0.8210094373261317, 12.36227912515982 ], [ 2.8988684536751514, 3.3218937603462995, 12.36227912515982 ], [ 1.432916557416024, 0.8210094373261317, 12.36227912515982 ], [ 1.5881907677872675e-7, 3.3218937603462995, 12.36227912515982 ], [ 3.0279580313488506, 0.07410975051370365, 14.529074483527868 ], [ 0.11945256319595429, 0.05625175085130593, 14.91298357828621 ], [ 1.5575227496634863, 2.552387509759602, 14.75785883177495 ], [ -1.3234863292825674, 2.576415186045122, 14.912423072550675 ], [ 1.8020722387299737, -0.6274483383225119, 16.605601172011628 ], [ 3.012414620433665, 0.06666796906906546, 16.536507899489944 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pd6S", "chemical_formula_reduced": "Ag6HPd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODc4NQ==", "lattice_vectors": [ [ 5.79773658971215, 0, 0 ], [ -2.8658327971938946, 5.001768646040335, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Ag", "Ag", "Pd", "Pd", "Ag", "Pd", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -40875.42443174964 ]
[]
[]
[]
[]
41,072
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.893414
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9788162599653059, 1.9788162599653059 ], [ 1.9788162599653059, 0, 1.9788162599653059 ], [ 1.9788162599653059, 1.9788162599653059, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPt3", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE3OQ==", "lattice_vectors": [ [ 3.957632719930598, 0, 0 ], [ 0, 3.957632719930598, 0 ], [ 0, 0, 3.957632719930598 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir" ], "system_name": "bulk" } ]
[ -11162.963707264087 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 2.798468801961036, 0, 9.999999292331042 ], [ 2.798468801961036, 1.615696685662153, 12.284939530632903 ], [ 1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ -1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ 0, 1.615696685662153, 12.284939530632903 ], [ -2.9999997876993126e-7, 3.2201523721197964, 14.601044866729307 ], [ 1.3894983016695115, 0.8134680424333878, 14.601044866729307 ], [ 4.207438402252624, 0.8134680424333878, 14.601044766729313 ], [ 2.798466301961213, 3.231391671324426, 14.487143574789748 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt9", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI3Mg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ -2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir" ], "system_name": "star" } ]
[ -33483.389240931814 ]
[]
[]
[ { "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": [ [ 5.596937606720541, 3.2313937729399744, 9.999999384787577 ], [ 4.197703205740023, 0.8078484444467662, 9.999999384787577 ], [ 2.798468804759505, 3.2313937729399744, 9.999999384787577 ], [ 1.3992344037789868, 0.8078484444467662, 9.999999384787577 ], [ 2.798468799162567, 1.6156968840464419, 12.284939630632895 ], [ 5.596937601123604, 1.6156968840464419, 12.284939630632895 ], [ 4.197703200143085, 4.03924221253965, 12.284939630632895 ], [ 6.996172002104122, 4.03924221253965, 12.284939630632895 ], [ -0.023818031029557762, -0.008970578538153959, 14.672995212589598 ], [ 5.620755861627602, 4.838120451674243, 14.672995728557064 ], [ 6.996171904157713, 2.466767301202259, 14.534876250569374 ], [ 4.197703191747678, 2.4034610205887326, 14.46324893462285 ], [ 4.197703015444144, 4.852419805350511, 16.573121788316058 ], [ 4.197703194546148, 6.168051391318166, 16.93092470908832 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pt9S", "chemical_formula_reduced": "HIr3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMzIxNA==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ 2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -33833.21993614621 ]
[]
[]
[]
[]
41,077
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.529603
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9788162599653059, 1.9788162599653059 ], [ 1.9788162599653059, 0, 1.9788162599653059 ], [ 1.9788162599653059, 1.9788162599653059, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPt3", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE3OQ==", "lattice_vectors": [ [ 3.957632719930598, 0, 0 ], [ 0, 3.957632719930598, 0 ], [ 0, 0, 3.957632719930598 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir" ], "system_name": "bulk" } ]
[ -11162.963707264087 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 2.798468801961036, 0, 9.999999292331042 ], [ 2.798468801961036, 1.615696685662153, 12.284939530632903 ], [ 1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ -1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ 0, 1.615696685662153, 12.284939530632903 ], [ -2.9999997876993126e-7, 3.2201523721197964, 14.601044866729307 ], [ 1.3894983016695115, 0.8134680424333878, 14.601044866729307 ], [ 4.207438402252624, 0.8134680424333878, 14.601044766729313 ], [ 2.798466301961213, 3.231391671324426, 14.487143574789748 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt9", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI3Mg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ -2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir" ], "system_name": "star" } ]
[ -33483.389240931814 ]
[]
[]
[ { "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": [ [ 5.596937606720541, 3.2313937729399744, 9.999999384787577 ], [ 4.197703205740023, 0.8078484444467662, 9.999999384787577 ], [ 2.798468804759505, 3.2313937729399744, 9.999999384787577 ], [ 1.3992344037789868, 0.8078484444467662, 9.999999384787577 ], [ 2.798468799162567, 1.6156968840464419, 12.284939630632895 ], [ 5.596937601123604, 1.6156968840464419, 12.284939630632895 ], [ 4.197703200143085, 4.03924221253965, 12.284939630632895 ], [ 6.996172002104122, 4.03924221253965, 12.284939630632895 ], [ 0.04750449204839133, 0.027426065251165362, 14.70909190328701 ], [ 5.631957471803215, 4.838770524084795, 14.55104846450757 ], [ 7.006477660105036, 2.4580322088694935, 14.551046056659404 ], [ 4.192536882523003, 2.4205621865483655, 14.464719048778568 ], [ -0.048260839808434944, -0.027857514484725034, 16.997559130730405 ], [ 6.690073007900734, 0.6310996374773746, 17.32760823529757 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pt9S", "chemical_formula_reduced": "HIr3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMzIxOA==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ 2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -33832.85612456986 ]
[]
[]
[]
[]
41,078
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.46627
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0380792557714473, 2.0380792557714473, 0 ], [ 2.0380792557714473, 0, 2.061425654119295 ], [ 0, 2.0380792557714473, 2.061425654119295 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Pd2", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA1Mw==", "lattice_vectors": [ [ 4.07615871154288, 0, 0 ], [ 0, 4.07615871154288, 0 ], [ 0, 0, 4.122851708238562 ] ], "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": [ "Pd", "Pd", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -13510.171996900408 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8823031960283356, 0, 9.999999292331042 ], [ 1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ -1.4411515980141678, 2.5152572220030414, 9.999999292331042 ], [ 2.8823031960283356, 1.6514557831315924, 12.36227912515982 ], [ 0, 1.6514557831315924, 12.36227912515982 ], [ -1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ 1.4411515980141678, 4.166712905134641, 12.36227912515982 ], [ -1.9999998584662083e-7, 3.2866910674110597, 14.682461660967693 ], [ 2.8823034960283143, 3.2866910674110597, 14.68246056096777 ], [ 4.323454994042489, 0.797712043548391, 14.764436655166577 ], [ 1.4411514980141749, 0.7977112435484476, 14.764437255166534 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Pd6", "chemical_formula_reduced": "AgPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU0Ng==", "lattice_vectors": [ [ 5.764606592056657, 0, 0 ], [ -2.882302796028364, 5.03051464400607, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag", "Pd", "Pd", "Ag", "Ag" ], "system_name": "star" } ]
[ -40526.36622649794 ]
[]
[]
[ { "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": [ [ 2.8658331234956176, 1.642018869650495, 9.99999931895576 ], [ 1.4329167248986705, 4.142903192670662, 9.99999931895576 ], [ -0.033035171360457305, 1.642018869650495, 9.99999931895576 ], [ -1.4659515699574044, 4.142903192670662, 9.99999931895576 ], [ 4.331784852272099, 0.8210094373261317, 12.36227912515982 ], [ 2.8988684536751514, 3.3218937603462995, 12.36227912515982 ], [ 1.432916557416024, 0.8210094373261317, 12.36227912515982 ], [ 1.5881907677872675e-7, 3.3218937603462995, 12.36227912515982 ], [ 2.982661098116769, 0.05163998011013465, 14.766595081360789 ], [ 0.0911324802832298, 0.05223213950013938, 14.727491288696925 ], [ 1.5528551566086395, 2.547063937322412, 14.766606726627725 ], [ -1.3321063925351317, 2.5586592424701773, 14.724442528143635 ], [ -0.10579304086765434, -0.06072466249132585, 17.01699915425547 ], [ 1.674754737794411, 4.281470230547255, 17.257035105021988 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Pd6S", "chemical_formula_reduced": "Ag6HPd6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Pd", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODc4Mw==", "lattice_vectors": [ [ 5.79773658971215, 0, 0 ], [ -2.8658327971938946, 5.001768646040335, 0 ], [ 0, 0, 24.72455825031964 ] ], "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": [ "Pd", "Pd", "Ag", "Ag", "Ag", "Ag", "Pd", "Pd", "Ag", "Pd", "Ag", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -40875.769777136666 ]
[]
[]
[]
[]
41,095
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.861124
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9788162599653059, 1.9788162599653059 ], [ 1.9788162599653059, 0, 1.9788162599653059 ], [ 1.9788162599653059, 1.9788162599653059, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPt3", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE3OQ==", "lattice_vectors": [ [ 3.957632719930598, 0, 0 ], [ 0, 3.957632719930598, 0 ], [ 0, 0, 3.957632719930598 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir" ], "system_name": "bulk" } ]
[ -11162.963707264087 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 2.798468801961036, 0, 9.999999292331042 ], [ 2.798468801961036, 1.615696685662153, 12.284939530632903 ], [ 1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ -1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ 0, 1.615696685662153, 12.284939530632903 ], [ -2.9999997876993126e-7, 3.2201523721197964, 14.601044866729307 ], [ 1.3894983016695115, 0.8134680424333878, 14.601044866729307 ], [ 4.207438402252624, 0.8134680424333878, 14.601044766729313 ], [ 2.798466301961213, 3.231391671324426, 14.487143574789748 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt9", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI3Mg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ -2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir" ], "system_name": "star" } ]
[ -33483.389240931814 ]
[]
[]
[ { "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": [ [ 5.596937606720541, 3.2313937729399744, 9.999999384787577 ], [ 4.197703205740023, 0.8078484444467662, 9.999999384787577 ], [ 2.798468804759505, 3.2313937729399744, 9.999999384787577 ], [ 1.3992344037789868, 0.8078484444467662, 9.999999384787577 ], [ 2.798468799162567, 1.6156968840464419, 12.284939630632895 ], [ 5.596937601123604, 1.6156968840464419, 12.284939630632895 ], [ 4.197703200143085, 4.03924221253965, 12.284939630632895 ], [ 6.996172002104122, 4.03924221253965, 12.284939630632895 ], [ 0.010840728034318275, -0.051413250552646596, 14.670964733197568 ], [ 5.586096654808719, 4.79567726586814, 14.67096532287467 ], [ 6.996172234377031, 2.378132703467551, 14.553218869361995 ], [ 4.1977033148803065, 2.4215898085443723, 14.452438752855116 ], [ 6.996172416277503, 5.010433729607242, 16.547187666508812 ], [ 6.996172505828506, 3.716341179780401, 16.98246646814719 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pt9S", "chemical_formula_reduced": "HIr3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMzIxMA==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ 2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -33833.18764562149 ]
[]
[]
[]
[]
41,098
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.62279
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9788162599653059, 1.9788162599653059 ], [ 1.9788162599653059, 0, 1.9788162599653059 ], [ 1.9788162599653059, 1.9788162599653059, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPt3", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE3OQ==", "lattice_vectors": [ [ 3.957632719930598, 0, 0 ], [ 0, 3.957632719930598, 0 ], [ 0, 0, 3.957632719930598 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir" ], "system_name": "bulk" } ]
[ -11162.963707264087 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 2.798468801961036, 0, 9.999999292331042 ], [ 2.798468801961036, 1.615696685662153, 12.284939530632903 ], [ 1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ -1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ 0, 1.615696685662153, 12.284939530632903 ], [ -2.9999997876993126e-7, 3.2201523721197964, 14.601044866729307 ], [ 1.3894983016695115, 0.8134680424333878, 14.601044866729307 ], [ 4.207438402252624, 0.8134680424333878, 14.601044766729313 ], [ 2.798466301961213, 3.231391671324426, 14.487143574789748 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt9", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI3Mg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ -2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir" ], "system_name": "star" } ]
[ -33483.389240931814 ]
[]
[]
[ { "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": [ [ 5.596937606720541, 3.2313937729399744, 9.999999384787577 ], [ 4.197703205740023, 0.8078484444467662, 9.999999384787577 ], [ 2.798468804759505, 3.2313937729399744, 9.999999384787577 ], [ 1.3992344037789868, 0.8078484444467662, 9.999999384787577 ], [ 2.798468799162567, 1.6156968840464419, 12.284939630632895 ], [ 5.596937601123604, 1.6156968840464419, 12.284939630632895 ], [ 4.197703200143085, 4.03924221253965, 12.284939630632895 ], [ 6.996172002104122, 4.03924221253965, 12.284939630632895 ], [ -0.012747652249944159, -0.0073504094035123065, 14.595510486566946 ], [ 5.609692772859218, 4.839732414684402, 14.595535891822104 ], [ 6.996171755838867, 2.4382755545992487, 14.595505818289887 ], [ 4.19769685881278, 2.4235439761549147, 14.521330998982036 ], [ 4.197705699175725, 2.4235395701495075, 16.85200999152278 ], [ 4.197688284304371, 2.4235556964201233, 18.209761912500117 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pt9S", "chemical_formula_reduced": "HIr3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMzIxNg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ 2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -33831.70373212319 ]
[]
[]
[]
[]
41,099
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.721337
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9788162599653059, 1.9788162599653059 ], [ 1.9788162599653059, 0, 1.9788162599653059 ], [ 1.9788162599653059, 1.9788162599653059, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrPt3", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE3OQ==", "lattice_vectors": [ [ 3.957632719930598, 0, 0 ], [ 0, 3.957632719930598, 0 ], [ 0, 0, 3.957632719930598 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir" ], "system_name": "bulk" } ]
[ -11162.963707264087 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 1.399234400980518, 2.423545128493222, 9.999999292331042 ], [ 2.798468801961036, 0, 9.999999292331042 ], [ 2.798468801961036, 1.615696685662153, 12.284939530632903 ], [ 1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ -1.399234400980518, 4.039241814155376, 12.284939530632903 ], [ 0, 1.615696685662153, 12.284939530632903 ], [ -2.9999997876993126e-7, 3.2201523721197964, 14.601044866729307 ], [ 1.3894983016695115, 0.8134680424333878, 14.601044866729307 ], [ 4.207438402252624, 0.8134680424333878, 14.601044766729313 ], [ 2.798466301961213, 3.231391671324426, 14.487143574789748 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Pt9", "chemical_formula_reduced": "IrPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI3Mg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ -2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir" ], "system_name": "star" } ]
[ -33483.389240931814 ]
[]
[]
[ { "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": [ [ 5.596937606720541, 3.2313937729399744, 9.999999384787577 ], [ 4.197703205740023, 0.8078484444467662, 9.999999384787577 ], [ 2.798468804759505, 3.2313937729399744, 9.999999384787577 ], [ 1.3992344037789868, 0.8078484444467662, 9.999999384787577 ], [ 2.798468799162567, 1.6156968840464419, 12.284939630632895 ], [ 5.596937601123604, 1.6156968840464419, 12.284939630632895 ], [ 4.197703200143085, 4.03924221253965, 12.284939630632895 ], [ 6.996172002104122, 4.03924221253965, 12.284939630632895 ], [ 0.01862728277683393, 0.010682798771462438, 14.549663165575062 ], [ 5.617764021429895, 4.850340737907921, 14.5761856377111 ], [ 7.009605494692644, 2.439747494854509, 14.576395906737819 ], [ 4.291113911543817, 2.477344287984679, 14.630689934531777 ], [ 3.5904990569256583, 2.07298609361705, 16.7538355844212 ], [ 4.55565548732383, 2.63118313677438, 17.56240355431094 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HIr3Pt9S", "chemical_formula_reduced": "HIr3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMzIwNg==", "lattice_vectors": [ [ 5.596937603922072, 0, 0 ], [ 2.798468801961036, 4.847090656986416, 0 ], [ 0, 0, 24.56987926126579 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "Pt", "Pt", "Pt", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -33833.047858837774 ]
[]
[]
[]
[]
41,120
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.715197
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9743641602803672, 1.9743641602803672 ], [ 1.9743641602803672, 0, 1.9743641602803672 ], [ 1.9743641602803672, 1.9743641602803672, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsPt3", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4OQ==", "lattice_vectors": [ [ 3.9487287205607067, 0, 0 ], [ 0, 3.9487287205607067, 0 ], [ 0, 0, 3.9487287205607067 ] ], "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": [ "Pt", "Pt", "Pt", "Os" ], "system_name": "bulk" } ]
[ -11386.606952485032 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 2.7921726024065983, 0, 9.999999292331042 ], [ 2.7921726024065983, 1.6120615859193976, 12.279798730996703 ], [ 1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ -1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ 0, 1.6120615859193976, 12.279798730996703 ], [ 0.0000028999997947760025, 3.200399473517648, 14.571692568806478 ], [ 1.3755435026570495, 0.8178950421201027, 14.571693068806443 ], [ 4.208803702156006, 0.8178928421202584, 14.571692868806457 ], [ 2.7921804024060464, 3.2241307718382575, 14.454488277100662 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Pt9", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyNg==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ -2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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": [ "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os" ], "system_name": "star" } ]
[ -34154.25422275291 ]
[]
[]
[ { "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": [ [ 5.584345607605341, 3.224123106784195, 9.999999247250276 ], [ 2.792172805198757, 3.224123106784195, 9.999999247250276 ], [ 1.3960864039954648, 0.8060307779050949, 9.999999247250276 ], [ 4.188259206402049, 0.8060307779050949, 9.999999247250276 ], [ 2.7921727996144114, 1.6120615509740053, 12.279798630996709 ], [ 4.188259200817703, 4.030153879853105, 12.279798630996709 ], [ 5.584345602020996, 1.6120615509740053, 12.279798630996709 ], [ 6.980432003224288, 4.030153879853105, 12.279798630996709 ], [ -0.06838171360168405, -0.039480696416813475, 14.511829352472592 ], [ 5.574075931818115, 4.807012579110478, 14.646699461459107 ], [ 6.950030110955447, 2.423787105580073, 14.64669693182059 ], [ 4.198589159615733, 2.4240562247477238, 14.4183245310817 ], [ 2.052600822737669, 1.1850735936581847, 16.621301248996645 ], [ 0.9184973753424723, 0.5303014937198618, 16.987092455487513 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs3Pt9S", "chemical_formula_reduced": "HOs3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDE2Nw==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ 2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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", "Pt", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -34503.90670109039 ]
[]
[]
[]
[]
41,162
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.757488
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.021672056932534, 2.021672056932534, 0 ], [ 2.021672056932534, 0, 1.8951918658831453 ], [ 0, 2.021672056932534, 1.8951918658831453 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Cu2", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk3MQ==", "lattice_vectors": [ [ 4.043343713865097, 0, 0 ], [ 0, 4.043343713865097, 0 ], [ 0, 0, 3.7903837317662905 ] ], "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", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -19091.976650879777 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.067238612174129, 2.4492642266731615, 9.999999292331042 ], [ 2.7710847038989237, 0, 9.999999292331042 ], [ 1.2961540082751979, 2.4492642266731615, 9.999999292331042 ], [ 5.542169307797854, 3.3374576638184648, 12.282543330802476 ], [ 1.4749306956237258, 0.8881935371452961, 12.282543330802476 ], [ 2.7710847038989237, 3.3374576638184648, 12.282543330802476 ], [ 4.2460153995226495, 0.8881935371452961, 12.282543330802476 ], [ 2.9284370927635828, 1.763496175202841, 14.477668775460248 ], [ 6.995675204937746, 4.212755101876377, 14.477678275459578 ], [ 5.736398094052885, 1.7856901736322406, 14.623054065171784 ], [ 4.26146569842928, 4.234958500305112, 14.623054665171741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Cu6", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM5Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag" ], "system_name": "star" } ]
[ -57272.11098321584 ]
[]
[]
[ { "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": [ [ 5.184615959559024, 3.1221415352973736, 9.999999114922959 ], [ 3.8884620512838195, 0.6728772086242193, 9.999999114922959 ], [ 2.413531155660108, 3.1221415352973736, 9.999999114922959 ], [ 1.117377247384903, 0.6728772086242193, 9.999999114922959 ], [ 2.592307979779512, 1.5610707676486868, 12.28254313080249 ], [ 5.363392783678429, 1.5610707676486868, 12.28254313080249 ], [ 3.8884618880547173, 4.0103350943218405, 12.28254313080249 ], [ 6.659546691953634, 4.0103350943218405, 12.28254313080249 ], [ 2.785296792326082, 0.00880759370694589, 14.533086307069372 ], [ 0.04504026433304008, 0.028455063094423368, 14.605559059771291 ], [ 1.4371188472001193, 2.533872507135394, 14.48793924045805 ], [ 4.1131581478533015, 2.475915246968964, 14.605469028730145 ], [ 4.8858415977280965, 1.2732845360657012, 16.43871181952456 ], [ 3.8189957289320104, 0.6310036696705568, 16.97250861378535 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Cu6S", "chemical_formula_reduced": "Ag6Cu6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTQ2NA==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Ag", "Cu", "Ag", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -57621.805752533706 ]
[]
[]
[]
[]
41,173
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
0.933584
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8577780685308038, 1.8577780685308038 ], [ 1.8577780685308038, 0, 1.8577780685308038 ], [ 1.8577780685308038, 1.8577780685308038, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgNi3", "chemical_formula_reduced": "AgNi3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUwNQ==", "lattice_vectors": [ [ 3.7155557370616354, 0, 0 ], [ 0, 3.7155557370616354, 0 ], [ 0, 0, 3.7155557370616354 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ag" ], "system_name": "bulk" } ]
[ -18095.291629839332 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.313647507037237, 2.275304138983778, 9.999999292331042 ], [ 1.313647507037237, 2.275304138983778, 9.999999292331042 ], [ 2.6272949140744815, 0, 9.999999292331042 ], [ 2.6272949140744815, 1.5168693926558543, 12.14517664052349 ], [ 1.313647507037237, 3.792173531639632, 12.14517664052349 ], [ -1.313647507037237, 3.792173531639632, 12.14517664052349 ], [ 0, 1.5168693926558543, 12.14517664052349 ], [ 0.0001074999923925587, 3.109812379928216, 14.195742895411271 ], [ 1.3796487023665371, 0.720426249017667, 14.195694895414668 ], [ 3.8751156257700767, 0.7204020490193798, 14.19573839541159 ], [ 2.627142014085302, 3.0337981853075044, 14.510605473129422 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Ni9", "chemical_formula_reduced": "AgNi3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg1OA==", "lattice_vectors": [ [ 5.2545896281489775, 0, 0 ], [ -2.6272948140744887, 4.550608677967527, 0 ], [ 0, 0, 24.29035328104698 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ag", "Ni", "Ni", "Ni", "Ag", "Ni", "Ni", "Ni", "Ag" ], "system_name": "star" } ]
[ -54280.340919497066 ]
[]
[]
[ { "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": [ [ 5.254589630776272, 3.0337391201618873, 9.999999303894532 ], [ 1.3136474096645392, 0.758434781178124, 9.999999303894532 ], [ 2.6272948167017836, 3.0337391201618873, 9.999999303894532 ], [ 3.940942223739028, 0.758434781178124, 9.999999303894532 ], [ 2.627294811447194, 1.5168695578056395, 12.14517664052349 ], [ 5.254589625521683, 1.5168695578056395, 12.14517664052349 ], [ 3.9409422184844383, 3.792173896789403, 12.14517664052349 ], [ 6.568237032558928, 3.792173896789403, 12.14517664052349 ], [ 0.06768163661358034, 0.03913069312306012, 14.205175092463213 ], [ 5.186999718279241, 4.589703016277859, 14.205278326464658 ], [ 6.568252798955107, 2.1971351116645894, 14.205180727825175 ], [ 3.940956411131024, 2.2753649394395277, 14.393110770316339 ], [ 3.9409317986332058, 2.275231852338132, 16.851712146402253 ], [ 3.940949372608217, 2.275304466400806, 18.204592545104457 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAg3Ni9S", "chemical_formula_reduced": "Ag3HNi9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ni", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDA2NQ==", "lattice_vectors": [ [ 5.2545896281489775, 0, 0 ], [ 2.6272948140744887, 4.550608677967527, 0 ], [ 0, 0, 24.29035328104698 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 14, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ag", "Ni", "Ni", "Ni", "Ni", "Ni", "Ag", "Ni", "Ni", "Ni", "Ag", "S", "H" ], "system_name": "SHstar" } ]
[ -54628.34461641185 ]
[]
[]
[]
[]
41,174
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.678629
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9743641602803672, 1.9743641602803672 ], [ 1.9743641602803672, 0, 1.9743641602803672 ], [ 1.9743641602803672, 1.9743641602803672, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsPt3", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4OQ==", "lattice_vectors": [ [ 3.9487287205607067, 0, 0 ], [ 0, 3.9487287205607067, 0 ], [ 0, 0, 3.9487287205607067 ] ], "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": [ "Pt", "Pt", "Pt", "Os" ], "system_name": "bulk" } ]
[ -11386.606952485032 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 2.7921726024065983, 0, 9.999999292331042 ], [ 2.7921726024065983, 1.6120615859193976, 12.279798730996703 ], [ 1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ -1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ 0, 1.6120615859193976, 12.279798730996703 ], [ 0.0000028999997947760025, 3.200399473517648, 14.571692568806478 ], [ 1.3755435026570495, 0.8178950421201027, 14.571693068806443 ], [ 4.208803702156006, 0.8178928421202584, 14.571692868806457 ], [ 2.7921804024060464, 3.2241307718382575, 14.454488277100662 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Pt9", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyNg==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ -2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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": [ "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os" ], "system_name": "star" } ]
[ -34154.25422275291 ]
[]
[]
[ { "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": [ [ 5.584345607605341, 3.224123106784195, 9.999999247250276 ], [ 2.792172805198757, 3.224123106784195, 9.999999247250276 ], [ 1.3960864039954648, 0.8060307779050949, 9.999999247250276 ], [ 4.188259206402049, 0.8060307779050949, 9.999999247250276 ], [ 2.7921727996144114, 1.6120615509740053, 12.279798630996709 ], [ 4.188259200817703, 4.030153879853105, 12.279798630996709 ], [ 5.584345602020996, 1.6120615509740053, 12.279798630996709 ], [ 6.980432003224288, 4.030153879853105, 12.279798630996709 ], [ 0.007869080090801586, -0.04483876343335968, 14.643878939071152 ], [ 5.57647724510295, 4.791345130207665, 14.643877146220552 ], [ 6.980433192689902, 2.3940007927913385, 14.525999282268467 ], [ 4.1882598039270285, 2.4308127761179383, 14.419878023846913 ], [ 6.980430453568383, 5.077822844467135, 16.54004429876031 ], [ 4.188257637200934, -1.0318625624536295, 17.034871457348512 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs3Pt9S", "chemical_formula_reduced": "HOs3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDE3MQ==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ 2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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", "Pt", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -34503.87013225583 ]
[]
[]
[]
[]
41,185
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.217128
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9694148606306139, 1.9694148606306139 ], [ 1.9694148606306139, 0, 1.9694148606306139 ], [ 1.9694148606306139, 1.9694148606306139, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuRh3", "chemical_formula_reduced": "AuRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ5Mg==", "lattice_vectors": [ [ 3.9388297212612278, 0, 0 ], [ 0, 3.9388297212612278, 0 ], [ 0, 0, 3.9388297212612278 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Au" ], "system_name": "bulk" } ]
[ -8617.62972477103 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3925866014509622, 2.4120308293080535, 9.999999292331042 ], [ 1.3925866014509622, 2.4120308293080535, 9.999999292331042 ], [ 2.7851733029019172, 0, 9.999999292331042 ], [ 2.7851733029019172, 1.6080204862053737, 12.274083731401134 ], [ 1.3925866014509622, 4.020051315513427, 12.274083731401134 ], [ -1.3925866014509622, 4.020051315513427, 12.274083731401134 ], [ 0, 1.6080204862053737, 12.274083731401134 ], [ 0.0000020999998513895185, 3.258232669424972, 14.477574775466902 ], [ 1.4291311988648143, 0.7829073445960737, 14.477578975466605 ], [ 4.141220206938681, 0.7829105445958472, 14.477575975466817 ], [ 2.7851705029021154, 3.2160609724093323, 14.706075159296638 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Rh9", "chemical_formula_reduced": "AuRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgzMg==", "lattice_vectors": [ [ 5.5703466058038344, 0, 0 ], [ -2.7851728029019522, 4.824061658616107, 0 ], [ 0, 0, 24.548167262802284 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Au", "Rh", "Rh", "Rh", "Au", "Rh", "Rh", "Rh", "Au" ], "system_name": "star" } ]
[ -25847.675619289585 ]
[]
[]
[ { "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": [ [ 1.3925865709028042, 0.8040102780440384, 9.999999202560875 ], [ 2.7851729723537804, 3.216041107352092, 9.999999202560875 ], [ 4.177759873804721, 0.8040102780440384, 9.999999202560875 ], [ 5.570346275255698, 3.216041107352092, 9.999999202560875 ], [ 2.785173133450089, 1.608020551264015, 12.274083631401142 ], [ 5.570346436352006, 1.608020551264015, 12.274083631401142 ], [ 4.177759534901066, 4.020051380572069, 12.274083631401142 ], [ 6.962932837802982, 4.020051380572069, 12.274083631401142 ], [ 2.7586995398628584, 0.0006946359344707677, 14.572837986413834 ], [ 0.06555959720150749, 0.037951737279123175, 14.467919708688632 ], [ 1.3799242094690722, 2.388753255642363, 14.57288754916354 ], [ 4.139509225502728, 2.389945035251063, 14.645633661674628 ], [ 6.526408307306103, 3.767875554529438, 16.402790958834505 ], [ 5.499750349737518, 3.175187928540271, 17.083533853123384 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Rh9S", "chemical_formula_reduced": "Au3HRh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Rh", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDEzMw==", "lattice_vectors": [ [ 5.5703466058038344, 0, 0 ], [ 2.7851728029019522, 4.824061658616107, 0 ], [ 0, 0, 24.548167262802284 ] ], "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": [ "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": [ "Au", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Au", "Rh", "Rh", "Rh", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -26197.8300282014 ]
[]
[]
[]
[]
41,189
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.33709
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.021672056932534, 2.021672056932534, 0 ], [ 2.021672056932534, 0, 1.8951918658831453 ], [ 0, 2.021672056932534, 1.8951918658831453 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Cu2", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk3MQ==", "lattice_vectors": [ [ 4.043343713865097, 0, 0 ], [ 0, 4.043343713865097, 0 ], [ 0, 0, 3.7903837317662905 ] ], "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", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -19091.976650879777 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.067238612174129, 2.4492642266731615, 9.999999292331042 ], [ 2.7710847038989237, 0, 9.999999292331042 ], [ 1.2961540082751979, 2.4492642266731615, 9.999999292331042 ], [ 5.542169307797854, 3.3374576638184648, 12.282543330802476 ], [ 1.4749306956237258, 0.8881935371452961, 12.282543330802476 ], [ 2.7710847038989237, 3.3374576638184648, 12.282543330802476 ], [ 4.2460153995226495, 0.8881935371452961, 12.282543330802476 ], [ 2.9284370927635828, 1.763496175202841, 14.477668775460248 ], [ 6.995675204937746, 4.212755101876377, 14.477678275459578 ], [ 5.736398094052885, 1.7856901736322406, 14.623054065171784 ], [ 4.26146569842928, 4.234958500305112, 14.623054665171741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Cu6", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM5Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag" ], "system_name": "star" } ]
[ -57272.11098321584 ]
[]
[]
[ { "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": [ [ 5.184615959559024, 3.1221415352973736, 9.999999114922959 ], [ 3.8884620512838195, 0.6728772086242193, 9.999999114922959 ], [ 2.413531155660108, 3.1221415352973736, 9.999999114922959 ], [ 1.117377247384903, 0.6728772086242193, 9.999999114922959 ], [ 2.592307979779512, 1.5610707676486868, 12.28254313080249 ], [ 5.363392783678429, 1.5610707676486868, 12.28254313080249 ], [ 3.8884618880547173, 4.0103350943218405, 12.28254313080249 ], [ 6.659546691953634, 4.0103350943218405, 12.28254313080249 ], [ 2.7691901875082285, -0.01563810206117198, 14.692274624922604 ], [ -0.09196149880616775, -0.0553782142216144, 14.39577214223339 ], [ 1.2814470903924329, 2.4549020873870484, 14.692274895138553 ], [ 3.993147512323868, 2.4046460735356208, 14.380260592208758 ], [ 1.3411648817295578, 0.807641286809269, 16.716976027614106 ], [ 2.3946521392678157, 1.4420439377447525, 17.2894226442558 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Cu6S", "chemical_formula_reduced": "Ag6Cu6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTQ3NA==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Ag", "Cu", "Ag", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -57621.38535393222 ]
[]
[]
[]
[]
41,193
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.294949
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9743641602803672, 1.9743641602803672 ], [ 1.9743641602803672, 0, 1.9743641602803672 ], [ 1.9743641602803672, 1.9743641602803672, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsPt3", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4OQ==", "lattice_vectors": [ [ 3.9487287205607067, 0, 0 ], [ 0, 3.9487287205607067, 0 ], [ 0, 0, 3.9487287205607067 ] ], "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": [ "Pt", "Pt", "Pt", "Os" ], "system_name": "bulk" } ]
[ -11386.606952485032 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 2.7921726024065983, 0, 9.999999292331042 ], [ 2.7921726024065983, 1.6120615859193976, 12.279798730996703 ], [ 1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ -1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ 0, 1.6120615859193976, 12.279798730996703 ], [ 0.0000028999997947760025, 3.200399473517648, 14.571692568806478 ], [ 1.3755435026570495, 0.8178950421201027, 14.571693068806443 ], [ 4.208803702156006, 0.8178928421202584, 14.571692868806457 ], [ 2.7921804024060464, 3.2241307718382575, 14.454488277100662 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Pt9", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyNg==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ -2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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": [ "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os" ], "system_name": "star" } ]
[ -34154.25422275291 ]
[]
[]
[ { "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": [ [ 5.584345607605341, 3.224123106784195, 9.999999247250276 ], [ 2.792172805198757, 3.224123106784195, 9.999999247250276 ], [ 1.3960864039954648, 0.8060307779050949, 9.999999247250276 ], [ 4.188259206402049, 0.8060307779050949, 9.999999247250276 ], [ 2.7921727996144114, 1.6120615509740053, 12.279798630996709 ], [ 4.188259200817703, 4.030153879853105, 12.279798630996709 ], [ 5.584345602020996, 1.6120615509740053, 12.279798630996709 ], [ 6.980432003224288, 4.030153879853105, 12.279798630996709 ], [ -0.06188584922466124, -0.0598733637204126, 14.507458923020625 ], [ 5.485589669375116, 4.8029276377050865, 14.675708226241891 ], [ 6.8795654615727235, 2.433897889543369, 14.552236398261845 ], [ 4.144314792995642, 2.39917091116353, 14.521337698790962 ], [ 3.398525401174597, 1.3901003874715687, 16.481260951832923 ], [ 4.453618726403576, 0.6366443775040455, 16.916746671205555 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs3Pt9S", "chemical_formula_reduced": "HOs3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDE2OQ==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ 2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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", "Pt", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -34504.486452549056 ]
[]
[]
[]
[]
41,209
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.388297
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.021672056932534, 2.021672056932534, 0 ], [ 2.021672056932534, 0, 1.8951918658831453 ], [ 0, 2.021672056932534, 1.8951918658831453 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Cu2", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk3MQ==", "lattice_vectors": [ [ 4.043343713865097, 0, 0 ], [ 0, 4.043343713865097, 0 ], [ 0, 0, 3.7903837317662905 ] ], "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", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -19091.976650879777 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.067238612174129, 2.4492642266731615, 9.999999292331042 ], [ 2.7710847038989237, 0, 9.999999292331042 ], [ 1.2961540082751979, 2.4492642266731615, 9.999999292331042 ], [ 5.542169307797854, 3.3374576638184648, 12.282543330802476 ], [ 1.4749306956237258, 0.8881935371452961, 12.282543330802476 ], [ 2.7710847038989237, 3.3374576638184648, 12.282543330802476 ], [ 4.2460153995226495, 0.8881935371452961, 12.282543330802476 ], [ 2.9284370927635828, 1.763496175202841, 14.477668775460248 ], [ 6.995675204937746, 4.212755101876377, 14.477678275459578 ], [ 5.736398094052885, 1.7856901736322406, 14.623054065171784 ], [ 4.26146569842928, 4.234958500305112, 14.623054665171741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Cu6", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM5Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag" ], "system_name": "star" } ]
[ -57272.11098321584 ]
[]
[]
[ { "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": [ [ 5.184615959559024, 3.1221415352973736, 9.999999114922959 ], [ 3.8884620512838195, 0.6728772086242193, 9.999999114922959 ], [ 2.413531155660108, 3.1221415352973736, 9.999999114922959 ], [ 1.117377247384903, 0.6728772086242193, 9.999999114922959 ], [ 2.592307979779512, 1.5610707676486868, 12.28254313080249 ], [ 5.363392783678429, 1.5610707676486868, 12.28254313080249 ], [ 3.8884618880547173, 4.0103350943218405, 12.28254313080249 ], [ 6.659546691953634, 4.0103350943218405, 12.28254313080249 ], [ 2.6701512650273065, -0.09842732657415014, 14.606423406896493 ], [ -0.12853013234480687, -0.07738811661685582, 14.41253088625261 ], [ 1.1619386707600652, 2.4061136678216344, 14.606417044539151 ], [ 3.903187528773961, 2.3504747539050888, 14.556587332054468 ], [ 2.889924135969831, 1.7403023418534345, 16.626605079366723 ], [ 3.957049770074361, 2.3828800296938004, 17.164443346184356 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Cu6S", "chemical_formula_reduced": "Ag6Cu6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTQ2Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Ag", "Cu", "Ag", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -57621.43656099467 ]
[]
[]
[]
[]
41,216
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.603856
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.021672056932534, 2.021672056932534, 0 ], [ 2.021672056932534, 0, 1.8951918658831453 ], [ 0, 2.021672056932534, 1.8951918658831453 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Cu2", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk3MQ==", "lattice_vectors": [ [ 4.043343713865097, 0, 0 ], [ 0, 4.043343713865097, 0 ], [ 0, 0, 3.7903837317662905 ] ], "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", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -19091.976650879777 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.067238612174129, 2.4492642266731615, 9.999999292331042 ], [ 2.7710847038989237, 0, 9.999999292331042 ], [ 1.2961540082751979, 2.4492642266731615, 9.999999292331042 ], [ 5.542169307797854, 3.3374576638184648, 12.282543330802476 ], [ 1.4749306956237258, 0.8881935371452961, 12.282543330802476 ], [ 2.7710847038989237, 3.3374576638184648, 12.282543330802476 ], [ 4.2460153995226495, 0.8881935371452961, 12.282543330802476 ], [ 2.9284370927635828, 1.763496175202841, 14.477668775460248 ], [ 6.995675204937746, 4.212755101876377, 14.477678275459578 ], [ 5.736398094052885, 1.7856901736322406, 14.623054065171784 ], [ 4.26146569842928, 4.234958500305112, 14.623054665171741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Cu6", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM5Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag" ], "system_name": "star" } ]
[ -57272.11098321584 ]
[]
[]
[ { "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": [ [ 5.184615959559024, 3.1221415352973736, 9.999999114922959 ], [ 3.8884620512838195, 0.6728772086242193, 9.999999114922959 ], [ 2.413531155660108, 3.1221415352973736, 9.999999114922959 ], [ 1.117377247384903, 0.6728772086242193, 9.999999114922959 ], [ 2.592307979779512, 1.5610707676486868, 12.28254313080249 ], [ 5.363392783678429, 1.5610707676486868, 12.28254313080249 ], [ 3.8884618880547173, 4.0103350943218405, 12.28254313080249 ], [ 6.659546691953634, 4.0103350943218405, 12.28254313080249 ], [ 2.72701850013951, -0.018682150635463097, 14.634372554876409 ], [ -0.07096499812625301, -0.16746079193599173, 14.413324142018169 ], [ 1.2029190106524577, 2.3841065281965537, 14.576878363522503 ], [ 3.928239289018824, 2.505919082766245, 14.522341833119581 ], [ 4.226404768367943, 1.3233534114269851, 16.45071176590301 ], [ 3.1636458133964425, 1.7317785444040206, 17.184765820962806 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Cu6S", "chemical_formula_reduced": "Ag6Cu6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTQ3Mg==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Ag", "Cu", "Ag", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -57621.65212046184 ]
[]
[]
[]
[]
41,238
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.457633
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9743641602803672, 1.9743641602803672 ], [ 1.9743641602803672, 0, 1.9743641602803672 ], [ 1.9743641602803672, 1.9743641602803672, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsPt3", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4OQ==", "lattice_vectors": [ [ 3.9487287205607067, 0, 0 ], [ 0, 3.9487287205607067, 0 ], [ 0, 0, 3.9487287205607067 ] ], "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": [ "Pt", "Pt", "Pt", "Os" ], "system_name": "bulk" } ]
[ -11386.606952485032 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 2.7921726024065983, 0, 9.999999292331042 ], [ 2.7921726024065983, 1.6120615859193976, 12.279798730996703 ], [ 1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ -1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ 0, 1.6120615859193976, 12.279798730996703 ], [ 0.0000028999997947760025, 3.200399473517648, 14.571692568806478 ], [ 1.3755435026570495, 0.8178950421201027, 14.571693068806443 ], [ 4.208803702156006, 0.8178928421202584, 14.571692868806457 ], [ 2.7921804024060464, 3.2241307718382575, 14.454488277100662 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Pt9", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyNg==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ -2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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": [ "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os" ], "system_name": "star" } ]
[ -34154.25422275291 ]
[]
[]
[ { "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": [ [ 5.584345607605341, 3.224123106784195, 9.999999247250276 ], [ 2.792172805198757, 3.224123106784195, 9.999999247250276 ], [ 1.3960864039954648, 0.8060307779050949, 9.999999247250276 ], [ 4.188259206402049, 0.8060307779050949, 9.999999247250276 ], [ 2.7921727996144114, 1.6120615509740053, 12.279798630996709 ], [ 4.188259200817703, 4.030153879853105, 12.279798630996709 ], [ 5.584345602020996, 1.6120615509740053, 12.279798630996709 ], [ 6.980432003224288, 4.030153879853105, 12.279798630996709 ], [ 0.09978229627762514, 0.05760127580635123, 14.69093397312406 ], [ 5.683867248967516, 4.85918368522322, 14.540643433327878 ], [ 7.050102918852298, 2.492778345864067, 14.540642107109626 ], [ 4.235265904615595, 2.44523220888034, 14.446793156641899 ], [ 0.09428203695675644, 0.05446507292619559, 17.00472054849506 ], [ 4.034476891235206, 5.553409548865997, 17.269784889304976 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs3Pt9S", "chemical_formula_reduced": "HOs3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDE3NQ==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ 2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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", "Pt", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -34503.64913704263 ]
[]
[]
[]
[]
41,256
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
1.0824
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9694148606306139, 1.9694148606306139 ], [ 1.9694148606306139, 0, 1.9694148606306139 ], [ 1.9694148606306139, 1.9694148606306139, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuRh3", "chemical_formula_reduced": "AuRh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ5Mg==", "lattice_vectors": [ [ 3.9388297212612278, 0, 0 ], [ 0, 3.9388297212612278, 0 ], [ 0, 0, 3.9388297212612278 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Au" ], "system_name": "bulk" } ]
[ -8617.62972477103 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3925866014509622, 2.4120308293080535, 9.999999292331042 ], [ 1.3925866014509622, 2.4120308293080535, 9.999999292331042 ], [ 2.7851733029019172, 0, 9.999999292331042 ], [ 2.7851733029019172, 1.6080204862053737, 12.274083731401134 ], [ 1.3925866014509622, 4.020051315513427, 12.274083731401134 ], [ -1.3925866014509622, 4.020051315513427, 12.274083731401134 ], [ 0, 1.6080204862053737, 12.274083731401134 ], [ 0.0000020999998513895185, 3.258232669424972, 14.477574775466902 ], [ 1.4291311988648143, 0.7829073445960737, 14.477578975466605 ], [ 4.141220206938681, 0.7829105445958472, 14.477575975466817 ], [ 2.7851705029021154, 3.2160609724093323, 14.706075159296638 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Rh9", "chemical_formula_reduced": "AuRh3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Rh" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgzMg==", "lattice_vectors": [ [ 5.5703466058038344, 0, 0 ], [ -2.7851728029019522, 4.824061658616107, 0 ], [ 0, 0, 24.548167262802284 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Au", "Rh", "Rh", "Rh", "Au", "Rh", "Rh", "Rh", "Au" ], "system_name": "star" } ]
[ -25847.675619289585 ]
[]
[]
[ { "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": [ [ 1.3925865709028042, 0.8040102780440384, 9.999999202560875 ], [ 2.7851729723537804, 3.216041107352092, 9.999999202560875 ], [ 4.177759873804721, 0.8040102780440384, 9.999999202560875 ], [ 5.570346275255698, 3.216041107352092, 9.999999202560875 ], [ 2.785173133450089, 1.608020551264015, 12.274083631401142 ], [ 5.570346436352006, 1.608020551264015, 12.274083631401142 ], [ 4.177759534901066, 4.020051380572069, 12.274083631401142 ], [ 6.962932837802982, 4.020051380572069, 12.274083631401142 ], [ 2.7526504562960206, 0.018809165952855617, 14.483075575319516 ], [ 0.03258593245160455, 0.018818032578184155, 14.483055568563197 ], [ 1.3926037876135267, 2.3744420544281244, 14.483059889040634 ], [ 4.177849888255946, 2.4121127901156334, 14.598239153392685 ], [ 4.177258403820159, 2.4117907695277356, 17.1076735634311 ], [ 4.177946271965558, 2.4120906862651137, 18.467203427685863 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Rh9S", "chemical_formula_reduced": "Au3HRh9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Rh", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDEzNw==", "lattice_vectors": [ [ 5.5703466058038344, 0, 0 ], [ 2.7851728029019522, 4.824061658616107, 0 ], [ 0, 0, 24.548167262802284 ] ], "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": [ "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": [ "Au", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Au", "Rh", "Rh", "Rh", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -26195.530499867145 ]
[]
[]
[]
[]
41,258
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.114708
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.021672056932534, 2.021672056932534, 0 ], [ 2.021672056932534, 0, 1.8951918658831453 ], [ 0, 2.021672056932534, 1.8951918658831453 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Cu2", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk3MQ==", "lattice_vectors": [ [ 4.043343713865097, 0, 0 ], [ 0, 4.043343713865097, 0 ], [ 0, 0, 3.7903837317662905 ] ], "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", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -19091.976650879777 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.067238612174129, 2.4492642266731615, 9.999999292331042 ], [ 2.7710847038989237, 0, 9.999999292331042 ], [ 1.2961540082751979, 2.4492642266731615, 9.999999292331042 ], [ 5.542169307797854, 3.3374576638184648, 12.282543330802476 ], [ 1.4749306956237258, 0.8881935371452961, 12.282543330802476 ], [ 2.7710847038989237, 3.3374576638184648, 12.282543330802476 ], [ 4.2460153995226495, 0.8881935371452961, 12.282543330802476 ], [ 2.9284370927635828, 1.763496175202841, 14.477668775460248 ], [ 6.995675204937746, 4.212755101876377, 14.477678275459578 ], [ 5.736398094052885, 1.7856901736322406, 14.623054065171784 ], [ 4.26146569842928, 4.234958500305112, 14.623054665171741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Cu6", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM5Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag" ], "system_name": "star" } ]
[ -57272.11098321584 ]
[]
[]
[ { "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": [ [ 5.184615959559024, 3.1221415352973736, 9.999999114922959 ], [ 3.8884620512838195, 0.6728772086242193, 9.999999114922959 ], [ 2.413531155660108, 3.1221415352973736, 9.999999114922959 ], [ 1.117377247384903, 0.6728772086242193, 9.999999114922959 ], [ 2.592307979779512, 1.5610707676486868, 12.28254313080249 ], [ 5.363392783678429, 1.5610707676486868, 12.28254313080249 ], [ 3.8884618880547173, 4.0103350943218405, 12.28254313080249 ], [ 6.659546691953634, 4.0103350943218405, 12.28254313080249 ], [ 2.7484818073570025, -0.013901857768222609, 14.529834012473765 ], [ -0.05639904221634258, -0.07865139327273865, 14.489266860545058 ], [ 1.2219531196706368, 2.4040861962031865, 14.679191063458982 ], [ 3.973581271920822, 2.4377099369076594, 14.490652847277024 ], [ 1.7613842233519252, -0.6073749309171295, 16.796738469664156 ], [ 2.899833376987141, 0.07750059663179397, 17.033135836241062 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Cu6S", "chemical_formula_reduced": "Ag6Cu6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTQ4MA==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Ag", "Cu", "Ag", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -57621.16297175477 ]
[]
[]
[]
[]
41,262
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.424204
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.021672056932534, 2.021672056932534, 0 ], [ 2.021672056932534, 0, 1.8951918658831453 ], [ 0, 2.021672056932534, 1.8951918658831453 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Cu2", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk3MQ==", "lattice_vectors": [ [ 4.043343713865097, 0, 0 ], [ 0, 4.043343713865097, 0 ], [ 0, 0, 3.7903837317662905 ] ], "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", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -19091.976650879777 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.067238612174129, 2.4492642266731615, 9.999999292331042 ], [ 2.7710847038989237, 0, 9.999999292331042 ], [ 1.2961540082751979, 2.4492642266731615, 9.999999292331042 ], [ 5.542169307797854, 3.3374576638184648, 12.282543330802476 ], [ 1.4749306956237258, 0.8881935371452961, 12.282543330802476 ], [ 2.7710847038989237, 3.3374576638184648, 12.282543330802476 ], [ 4.2460153995226495, 0.8881935371452961, 12.282543330802476 ], [ 2.9284370927635828, 1.763496175202841, 14.477668775460248 ], [ 6.995675204937746, 4.212755101876377, 14.477678275459578 ], [ 5.736398094052885, 1.7856901736322406, 14.623054065171784 ], [ 4.26146569842928, 4.234958500305112, 14.623054665171741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Cu6", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM5Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag" ], "system_name": "star" } ]
[ -57272.11098321584 ]
[]
[]
[ { "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": [ [ 5.184615959559024, 3.1221415352973736, 9.999999114922959 ], [ 3.8884620512838195, 0.6728772086242193, 9.999999114922959 ], [ 2.413531155660108, 3.1221415352973736, 9.999999114922959 ], [ 1.117377247384903, 0.6728772086242193, 9.999999114922959 ], [ 2.592307979779512, 1.5610707676486868, 12.28254313080249 ], [ 5.363392783678429, 1.5610707676486868, 12.28254313080249 ], [ 3.8884618880547173, 4.0103350943218405, 12.28254313080249 ], [ 6.659546691953634, 4.0103350943218405, 12.28254313080249 ], [ 2.7142419016819606, -0.06617169593727015, 14.601788908592207 ], [ -0.10187307422049427, -0.06135640798133016, 14.52814609626656 ], [ 1.2110736955845118, 2.4299685226577004, 14.601799692665073 ], [ 3.9086610957213437, 2.3537701655786982, 14.409179545229197 ], [ 0.680485642051532, 0.4097818294728659, 16.618512725824992 ], [ -0.35760778531281334, -0.21532088153925252, 17.22153803554039 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Cu6S", "chemical_formula_reduced": "Ag6Cu6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTQ2OA==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Ag", "Cu", "Ag", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -57621.4724679123 ]
[]
[]
[]
[]
41,284
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.062392
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9743641602803672, 1.9743641602803672 ], [ 1.9743641602803672, 0, 1.9743641602803672 ], [ 1.9743641602803672, 1.9743641602803672, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsPt3", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4OQ==", "lattice_vectors": [ [ 3.9487287205607067, 0, 0 ], [ 0, 3.9487287205607067, 0 ], [ 0, 0, 3.9487287205607067 ] ], "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": [ "Pt", "Pt", "Pt", "Os" ], "system_name": "bulk" } ]
[ -11386.606952485032 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 1.3960863012032991, 2.418092428879093, 9.999999292331042 ], [ 2.7921726024065983, 0, 9.999999292331042 ], [ 2.7921726024065983, 1.6120615859193976, 12.279798730996703 ], [ 1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ -1.3960863012032991, 4.030154014798491, 12.279798730996703 ], [ 0, 1.6120615859193976, 12.279798730996703 ], [ 0.0000028999997947760025, 3.200399473517648, 14.571692568806478 ], [ 1.3755435026570495, 0.8178950421201027, 14.571693068806443 ], [ 4.208803702156006, 0.8178928421202584, 14.571692868806457 ], [ 2.7921804024060464, 3.2241307718382575, 14.454488277100662 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Pt9", "chemical_formula_reduced": "OsPt3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Pt" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyNg==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ -2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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": [ "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os" ], "system_name": "star" } ]
[ -34154.25422275291 ]
[]
[]
[ { "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": [ [ 5.584345607605341, 3.224123106784195, 9.999999247250276 ], [ 2.792172805198757, 3.224123106784195, 9.999999247250276 ], [ 1.3960864039954648, 0.8060307779050949, 9.999999247250276 ], [ 4.188259206402049, 0.8060307779050949, 9.999999247250276 ], [ 2.7921727996144114, 1.6120615509740053, 12.279798630996709 ], [ 4.188259200817703, 4.030153879853105, 12.279798630996709 ], [ 5.584345602020996, 1.6120615509740053, 12.279798630996709 ], [ 6.980432003224288, 4.030153879853105, 12.279798630996709 ], [ -0.01309982772409079, -0.007564793894957981, 14.546190316607888 ], [ 5.623840771831952, 4.8322679575446825, 14.534442061340433 ], [ 6.996785172971695, 2.454255097941058, 14.534444566419353 ], [ 4.218019091586259, 2.435272758807354, 14.602949191373373 ], [ 4.1637265004542865, 2.4039205716415766, 16.867718568227815 ], [ 5.299118764555964, 3.059572508982316, 17.236026298411726 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HOs3Pt9S", "chemical_formula_reduced": "HOs3Pt9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Pt", "S" ], "elements_ratios": [ 0.07142857142857142, 0.21428571428571427, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDE2MQ==", "lattice_vectors": [ [ 5.584345604813168, 0, 0 ], [ 2.792172802406584, 4.8361846577582, 0 ], [ 0, 0, 24.559597261993417 ] ], "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", "Pt", "Pt", "Pt", "Pt", "Os", "Pt", "Pt", "Pt", "Os", "S", "H" ], "system_name": "SHstar" } ]
[ -34504.25389521884 ]
[]
[]
[]
[]
41,302
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.61099
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.021672056932534, 2.021672056932534, 0 ], [ 2.021672056932534, 0, 1.8951918658831453 ], [ 0, 2.021672056932534, 1.8951918658831453 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Cu2", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk3MQ==", "lattice_vectors": [ [ 4.043343713865097, 0, 0 ], [ 0, 4.043343713865097, 0 ], [ 0, 0, 3.7903837317662905 ] ], "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", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -19091.976650879777 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.067238612174129, 2.4492642266731615, 9.999999292331042 ], [ 2.7710847038989237, 0, 9.999999292331042 ], [ 1.2961540082751979, 2.4492642266731615, 9.999999292331042 ], [ 5.542169307797854, 3.3374576638184648, 12.282543330802476 ], [ 1.4749306956237258, 0.8881935371452961, 12.282543330802476 ], [ 2.7710847038989237, 3.3374576638184648, 12.282543330802476 ], [ 4.2460153995226495, 0.8881935371452961, 12.282543330802476 ], [ 2.9284370927635828, 1.763496175202841, 14.477668775460248 ], [ 6.995675204937746, 4.212755101876377, 14.477678275459578 ], [ 5.736398094052885, 1.7856901736322406, 14.623054065171784 ], [ 4.26146569842928, 4.234958500305112, 14.623054665171741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Cu6", "chemical_formula_reduced": "AgCu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM5Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag" ], "system_name": "star" } ]
[ -57272.11098321584 ]
[]
[]
[ { "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": [ [ 5.184615959559024, 3.1221415352973736, 9.999999114922959 ], [ 3.8884620512838195, 0.6728772086242193, 9.999999114922959 ], [ 2.413531155660108, 3.1221415352973736, 9.999999114922959 ], [ 1.117377247384903, 0.6728772086242193, 9.999999114922959 ], [ 2.592307979779512, 1.5610707676486868, 12.28254313080249 ], [ 5.363392783678429, 1.5610707676486868, 12.28254313080249 ], [ 3.8884618880547173, 4.0103350943218405, 12.28254313080249 ], [ 6.659546691953634, 4.0103350943218405, 12.28254313080249 ], [ 2.6987187968923743, -0.06831840754019802, 14.671572791517015 ], [ -0.13712153414995998, 0.040156070721041326, 14.537399690566048 ], [ 1.2987279448301723, 2.4437328493354515, 14.543922384225832 ], [ 4.0223926066074895, 2.290351408454908, 14.41154791432585 ], [ 0.8159310669373792, -0.6205260940677554, 16.51290184371177 ], [ 0.9865721534444343, 0.5356030704733796, 17.19851738081714 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HAg6Cu6S", "chemical_formula_reduced": "Ag6Cu6HS", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cu", "H", "S" ], "elements_ratios": [ 0.42857142857142855, 0.42857142857142855, 0.07142857142857142, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTQ3Ng==", "lattice_vectors": [ [ 5.542169607797833, 0, 0 ], [ 2.59230781655041, 4.898528653346308, 0 ], [ 0, 0, 24.56508626160498 ] ], "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", "Ag", "Ag", "Cu", "Cu", "Ag", "Ag", "Cu", "Ag", "Cu", "Ag", "Cu", "S", "H" ], "system_name": "SHstar" } ]
[ -57621.65925406217 ]
[]
[]
[]
[]
41,307
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
1.181161
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8306469704507875, 1.8306469704507875 ], [ 1.8306469704507875, 0, 1.8306469704507875 ], [ 1.8306469704507875, 1.8306469704507875, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Ir", "chemical_formula_reduced": "Fe3Ir", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxMA==", "lattice_vectors": [ [ 3.661293740901589, 0, 0 ], [ 0, 3.661293740901589, 0 ], [ 0, 0, 3.661293740901589 ] ], "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": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Ir" ], "system_name": "bulk" } ]
[ -12754.803673534778 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2944629083948718, 2.2420755413352627, 9.999999292331042 ], [ 1.2944629083948718, 2.2420755413352627, 9.999999292331042 ], [ 2.5889258167897435, 0, 9.999999292331042 ], [ 2.5889258167897435, 1.4947169942235106, 12.113848342740496 ], [ 1.2944629083948718, 3.736792535558773, 12.113848342740496 ], [ -1.2944629083948718, 3.736792535558773, 12.113848342740496 ], [ 0, 1.4947169942235106, 12.113848342740496 ], [ 0.0000710999949684737, 3.000742987646719, 14.314318187020065 ], [ 1.3042204077043638, 0.7417462475089168, 14.314252287024729 ], [ 3.8736739258721014, 0.7416879475130426, 14.314316487020184 ], [ 2.5887994167986887, 2.9894832884435325, 14.2636442906061 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe9Ir3", "chemical_formula_reduced": "Fe3Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg2OA==", "lattice_vectors": [ [ 5.177851633579487, 0, 0 ], [ -2.5889258167897435, 4.4841506826705535, 0 ], [ 0, 0, 24.22769628548102 ] ], "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": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Ir", "Fe", "Fe", "Fe", "Ir", "Fe", "Fe", "Fe", "Ir" ], "system_name": "star" } ]
[ -38258.64815236798 ]
[]
[]
[ { "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": [ [ 5.177851636168413, 2.9894337899417525, 9.999999134229009 ], [ 1.2944629109837975, 0.7473584486064758, 9.999999134229009 ], [ 3.883388727773541, 0.7473584486064758, 9.999999134229009 ], [ 2.5889258193786695, 2.9894337899417525, 9.999999134229009 ], [ 2.588925814200818, 1.494716892728801, 12.11384814274051 ], [ 5.177851630990562, 1.494716892728801, 12.11384814274051 ], [ 3.88338872259569, 3.736792234064078, 12.11384814274051 ], [ 6.472314539385433, 3.736792234064078, 12.11384814274051 ], [ 0.02219626422513117, 0.01278999053105801, 14.171033827050366 ], [ 5.155938017919329, 4.496821134712713, 14.17199251699238 ], [ 6.4723535544974915, 2.2168014349463077, 14.172320632683176 ], [ 3.88310694390979, 2.2419657621450444, 14.144580138485567 ], [ 3.884999922455288, 2.243071342948309, 16.500646243214355 ], [ 3.882527943595494, 2.2415694394552577, 17.85401146310079 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HFe9Ir3S", "chemical_formula_reduced": "Fe9HIr3S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Ir", "S" ], "elements_ratios": [ 0.6428571428571429, 0.07142857142857142, 0.21428571428571427, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDAzMw==", "lattice_vectors": [ [ 5.177851633579487, 0, 0 ], [ 2.5889258167897435, 4.4841506826705535, 0 ], [ 0, 0, 24.22769628548102 ] ], "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": [ "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": [ "Fe", "Ir", "Fe", "Fe", "Fe", "Fe", "Fe", "Ir", "Fe", "Fe", "Fe", "Ir", "S", "H" ], "system_name": "SHstar" } ]
[ -38606.40427235712 ]
[]
[]
[]
[]
41,309
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-1.030366
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8609900683035006, 1.8609900683035006 ], [ 1.8609900683035006, 0, 1.8609900683035006 ], [ 1.8609900683035006, 1.8609900683035006, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuNi3", "chemical_formula_reduced": "AuNi3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxMw==", "lattice_vectors": [ [ 3.721979736607029, 0, 0 ], [ 0, 3.721979736607029, 0 ], [ 0, 0, 3.721979736607029 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Au" ], "system_name": "bulk" } ]
[ -15647.464871545046 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3159187068765115, 2.2792380387053877, 9.999999292331042 ], [ 1.3159187068765115, 2.2792380387053877, 9.999999292331042 ], [ 2.6318373137530298, 0, 9.999999292331042 ], [ 2.6318373137530298, 1.5194919924702608, 12.148885540261022 ], [ 1.3159187068765115, 3.7987300311756487, 12.148885540261022 ], [ -1.3159187068765115, 3.7987300311756487, 12.148885540261022 ], [ 0, 1.5194919924702608, 12.148885540261022 ], [ -0.00021319998491249782, 3.1096123799423694, 14.22775479314589 ], [ 1.3768448025649604, 0.7242466487473093, 14.227778693144195 ], [ 3.8867222249487137, 0.7244406487335805, 14.227798193142817 ], [ 2.6321615137300873, 3.039394584911465, 14.444860977781957 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Ni9", "chemical_formula_reduced": "AuNi3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg3Mg==", "lattice_vectors": [ [ 5.2636746275060595, 0, 0 ], [ -2.6318378137529947, 4.5584756774108035, 0 ], [ 0, 0, 24.29777128052203 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Au", "Ni", "Ni", "Ni", "Au", "Ni", "Ni", "Ni", "Au" ], "system_name": "star" } ]
[ -46937.052571402666 ]
[]
[]
[ { "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": [ [ 1.3159187428416796, 0.7597459477546258, 9.999999422515994 ], [ 2.631837649718177, 3.0389837864600273, 9.999999422515994 ], [ 5.263674963471207, 3.0389837864600273, 9.999999422515994 ], [ 3.9477560565947094, 0.7597459477546258, 9.999999422515994 ], [ 6.579593698417375, 3.798729729656178, 12.148885640261016 ], [ 2.6318374777878475, 1.519491890950776, 12.148885640261016 ], [ 5.263674791540876, 1.519491890950776, 12.148885640261016 ], [ 3.947756384664345, 3.798729729656178, 12.148885640261016 ], [ 2.5157045704160663, 0.06716749349692865, 14.183862691354387 ], [ 0.02860688100972969, 0.014874648021067256, 14.334164282301321 ], [ 1.3174382472233894, 2.2469336173325436, 14.334124871316305 ], [ 3.9783544856514927, 2.261412466585968, 14.348841108065608 ], [ 1.6935215371308945, 3.5807077390147906, 16.092218394924245 ], [ 2.725340886130531, 2.985008589950661, 16.756811059286857 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Ni9S", "chemical_formula_reduced": "Au3HNi9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Ni", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDAwOQ==", "lattice_vectors": [ [ 5.2636746275060595, 0, 0 ], [ 2.6318378137529947, 4.5584756774108035, 0 ], [ 0, 0, 24.29777128052203 ] ], "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": [ "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": [ "Au", "Ni", "Ni", "Ni", "Au", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -47287.02021783852 ]
[]
[]
[]
[]
41,331
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
1.070113
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8609900683035006, 1.8609900683035006 ], [ 1.8609900683035006, 0, 1.8609900683035006 ], [ 1.8609900683035006, 1.8609900683035006, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuNi3", "chemical_formula_reduced": "AuNi3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxMw==", "lattice_vectors": [ [ 3.721979736607029, 0, 0 ], [ 0, 3.721979736607029, 0 ], [ 0, 0, 3.721979736607029 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Au" ], "system_name": "bulk" } ]
[ -15647.464871545046 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3159187068765115, 2.2792380387053877, 9.999999292331042 ], [ 1.3159187068765115, 2.2792380387053877, 9.999999292331042 ], [ 2.6318373137530298, 0, 9.999999292331042 ], [ 2.6318373137530298, 1.5194919924702608, 12.148885540261022 ], [ 1.3159187068765115, 3.7987300311756487, 12.148885540261022 ], [ -1.3159187068765115, 3.7987300311756487, 12.148885540261022 ], [ 0, 1.5194919924702608, 12.148885540261022 ], [ -0.00021319998491249782, 3.1096123799423694, 14.22775479314589 ], [ 1.3768448025649604, 0.7242466487473093, 14.227778693144195 ], [ 3.8867222249487137, 0.7244406487335805, 14.227798193142817 ], [ 2.6321615137300873, 3.039394584911465, 14.444860977781957 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Ni9", "chemical_formula_reduced": "AuNi3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg3Mg==", "lattice_vectors": [ [ 5.2636746275060595, 0, 0 ], [ -2.6318378137529947, 4.5584756774108035, 0 ], [ 0, 0, 24.29777128052203 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Au", "Ni", "Ni", "Ni", "Au", "Ni", "Ni", "Ni", "Au" ], "system_name": "star" } ]
[ -46937.052571402666 ]
[]
[]
[ { "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": [ [ 1.3159187428416796, 0.7597459477546258, 9.999999422515994 ], [ 2.631837649718177, 3.0389837864600273, 9.999999422515994 ], [ 5.263674963471207, 3.0389837864600273, 9.999999422515994 ], [ 3.9477560565947094, 0.7597459477546258, 9.999999422515994 ], [ 6.579593698417375, 3.798729729656178, 12.148885640261016 ], [ 2.6318374777878475, 1.519491890950776, 12.148885640261016 ], [ 5.263674791540876, 1.519491890950776, 12.148885640261016 ], [ 3.947756384664345, 3.798729729656178, 12.148885640261016 ], [ 2.5706198684702275, 0.0353978536837116, 14.23528722342562 ], [ 0.06109304347023366, 0.03543256647599508, 14.235294342672606 ], [ 1.3158275348983726, 2.208619952915679, 14.235318543252802 ], [ 3.9476264710847744, 2.27955524536682, 14.349034080965119 ], [ 3.94807837317596, 2.2780362701015933, 16.874782254447872 ], [ 3.947640583025616, 2.2798211412530835, 18.232747661512818 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HAu3Ni9S", "chemical_formula_reduced": "Au3HNi9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Ni", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NDAxOQ==", "lattice_vectors": [ [ 5.2636746275060595, 0, 0 ], [ 2.6318378137529947, 4.5584756774108035, 0 ], [ 0, 0, 24.29777128052203 ] ], "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": [ "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": [ "Au", "Ni", "Ni", "Ni", "Au", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Au", "S", "H" ], "system_name": "SHstar" } ]
[ -47284.91973955273 ]
[]
[]
[]
[]
41,375
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.849519
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9085488649379119, 1.9085488649379119, 0 ], [ 1.9085488649379119, 0, 1.958936261372152 ], [ 0, 1.9085488649379119, 1.958936261372152 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Rh2", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM2OA==", "lattice_vectors": [ [ 3.8170977298758237, 0, 0 ], [ 0, 3.8170977298758237, 0 ], [ 0, 0, 3.9178727227442898 ] ], "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": [ "Rh", "Rh", "Os", "Os" ], "system_name": "bulk" } ]
[ -10124.162924680919 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.699095708993362, 0, 9.999999292331042 ], [ 1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ -1.3495478044966842, 2.3788045316593758, 9.999999292331042 ], [ 2.699095708993362, 1.5312560916377522, 12.222694135037816 ], [ 0, 1.5312560916377522, 12.222694135037816 ], [ -1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ 1.3495478044966842, 3.910060523297135, 12.222694135037816 ], [ -5.999999575398625e-7, 3.124960378856239, 14.37727198256502 ], [ 2.6990969089932766, 3.1249581788563945, 14.377273582564907 ], [ 4.048644513489975, 0.6549518536510872, 14.361560783676854 ], [ 1.3495462044967976, 0.6549538536509456, 14.361565383676526 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Rh6", "chemical_formula_reduced": "OsRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjEwOA==", "lattice_vectors": [ [ 5.3981916179867095, 0, 0 ], [ -2.6990958089933548, 4.75760866331878, 0 ], [ 0, 0, 24.445388270075632 ] ], "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": [ "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os", "Rh", "Rh", "Os", "Os" ], "system_name": "star" } ]
[ -30364.84511209752 ]
[]
[]
[ { "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": [ [ 2.6637047375766607, 1.51117772079453, 9.999999259993803 ], [ 1.3318523318277276, 3.8587905546612458, 9.999999259993803 ], [ -1.4031049746278197, 3.8587905546612458, 9.999999259993803 ], [ -0.07125256887888654, 1.51117772079453, 9.999999259993803 ], [ 4.066809671177069, 0.7555888627448779, 12.222694135037816 ], [ 1.3318523647215208, 0.7555888627448779, 12.222694135037816 ], [ 2.7349572654281356, 3.1032016966115936, 12.222694135037816 ], [ -4.102741213429795e-8, 3.1032016966115936, 12.222694135037816 ], [ -0.057019701311617446, -0.03352419767638243, 14.357901312220502 ], [ 2.689339086250388, -0.025869510232342935, 14.445018882458031 ], [ 1.4119688750065638, 2.352650900217481, 14.336377318966418 ], [ -1.3898948537898987, 2.3158819400723183, 14.357919524034765 ], [ 2.678522545317736, -0.03211694933447503, 16.77098173574413 ], [ 3.8233903112220675, 0.6175408001834415, 17.09918517642273 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HOs6Rh6S", "chemical_formula_reduced": "HOs6Rh6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Rh", "S" ], "elements_ratios": [ 0.07142857142857142, 0.42857142857142855, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNjMyMg==", "lattice_vectors": [ [ 5.469914612911095, 0, 0 ], [ -2.663704811497866, 4.695225667733431, 0 ], [ 0, 0, 24.445388270075632 ] ], "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", "Rh", "Os", "Os", "Os", "Rh", "Os", "Rh", "Rh", "Os", "Os", "Rh", "S", "H" ], "system_name": "SHstar" } ]
[ -30714.631912220426 ]
[]
[]
[]
[]
41,388
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.238863
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9355485630272269, 1.9355485630272269 ], [ 1.9355485630272269, 0, 1.9355485630272269 ], [ 1.9355485630272269, 1.9355485630272269, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoPd3", "chemical_formula_reduced": "CoPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyNA==", "lattice_vectors": [ [ 3.871096726054482, 0, 0 ], [ 0, 3.871096726054482, 0 ], [ 0, 0, 3.871096726054482 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Co" ], "system_name": "bulk" } ]
[ -12230.489593472543 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3686395031456242, 2.3705531322433018, 9.999999292331042 ], [ 1.3686395031456242, 2.3705531322433018, 9.999999292331042 ], [ 2.7372790062912484, 0, 9.999999292331042 ], [ 2.7372790062912484, 1.5803687881621988, 12.23497823416851 ], [ 1.3686395031456242, 3.9509219204055004, 12.23497823416851 ], [ -1.3686395031456242, 3.9509219204055004, 12.23497823416851 ], [ 0, 1.5803687881621988, 12.23497823416851 ], [ 2.9999997876993126e-7, 3.143272477560348, 14.522151772312327 ], [ 1.3535142042159947, 0.7989172434631028, 14.52215187231232 ], [ 4.121044008366487, 0.798916743463138, 14.522151772312327 ], [ 2.737278806291262, 3.1607375763243977, 14.353938984216224 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Pd9", "chemical_formula_reduced": "CoPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA5Mg==", "lattice_vectors": [ [ 5.474557612582524, 0, 0 ], [ -2.737278806291262, 4.741106664486575, 0 ], [ 0, 0, 24.46995626833703 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Pd", "Co" ], "system_name": "star" } ]
[ -36688.84691555409 ]
[]
[]
[ { "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": [ [ 2.737278809028541, 3.1607377779047523, 9.999999213387591 ], [ 4.1059182121741715, 0.7901844456614647, 9.999999213387591 ], [ 5.474557615319803, 3.1607377779047523, 9.999999213387591 ], [ 1.3686394058829097, 0.7901844456614647, 9.999999213387591 ], [ 5.474557609845245, 1.5803688865818228, 12.234978134168514 ], [ 4.105918206699615, 3.9509222188251107, 12.234978134168514 ], [ 2.7372788035539832, 1.5803688865818228, 12.234978134168514 ], [ 6.843197012990876, 3.9509222188251107, 12.234978134168514 ], [ 2.762311127907316, -0.0144530266113541, 14.54419721384059 ], [ 1.3686269211542743, 2.399466971236659, 14.544169709609745 ], [ 4.106014096313477, 2.3705224960855418, 14.312859030318332 ], [ -0.025056305652954906, -0.014442150512665768, 14.544162246273084 ], [ 1.3686212823599333, 0.7901793110429471, 16.35206958964813 ], [ 1.3686182795650828, 0.7901842844638383, 17.721156057175143 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Pd9S", "chemical_formula_reduced": "Co3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDA1MQ==", "lattice_vectors": [ [ 5.474557612582524, 0, 0 ], [ 2.737278806291262, 4.741106664486575, 0 ], [ 0, 0, 24.46995626833703 ] ], "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": [ "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", "Pd", "Co", "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Co", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -37038.02305970545 ]
[]
[]
[]
[]
41,437
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.381039
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9355485630272269, 1.9355485630272269 ], [ 1.9355485630272269, 0, 1.9355485630272269 ], [ 1.9355485630272269, 1.9355485630272269, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoPd3", "chemical_formula_reduced": "CoPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyNA==", "lattice_vectors": [ [ 3.871096726054482, 0, 0 ], [ 0, 3.871096726054482, 0 ], [ 0, 0, 3.871096726054482 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Co" ], "system_name": "bulk" } ]
[ -12230.489593472543 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3686395031456242, 2.3705531322433018, 9.999999292331042 ], [ 1.3686395031456242, 2.3705531322433018, 9.999999292331042 ], [ 2.7372790062912484, 0, 9.999999292331042 ], [ 2.7372790062912484, 1.5803687881621988, 12.23497823416851 ], [ 1.3686395031456242, 3.9509219204055004, 12.23497823416851 ], [ -1.3686395031456242, 3.9509219204055004, 12.23497823416851 ], [ 0, 1.5803687881621988, 12.23497823416851 ], [ 2.9999997876993126e-7, 3.143272477560348, 14.522151772312327 ], [ 1.3535142042159947, 0.7989172434631028, 14.52215187231232 ], [ 4.121044008366487, 0.798916743463138, 14.522151772312327 ], [ 2.737278806291262, 3.1607375763243977, 14.353938984216224 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Pd9", "chemical_formula_reduced": "CoPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA5Mg==", "lattice_vectors": [ [ 5.474557612582524, 0, 0 ], [ -2.737278806291262, 4.741106664486575, 0 ], [ 0, 0, 24.46995626833703 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Pd", "Co" ], "system_name": "star" } ]
[ -36688.84691555409 ]
[]
[]
[ { "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": [ [ 2.737278809028541, 3.1607377779047523, 9.999999213387591 ], [ 4.1059182121741715, 0.7901844456614647, 9.999999213387591 ], [ 5.474557615319803, 3.1607377779047523, 9.999999213387591 ], [ 1.3686394058829097, 0.7901844456614647, 9.999999213387591 ], [ 5.474557609845245, 1.5803688865818228, 12.234978134168514 ], [ 4.105918206699615, 3.9509222188251107, 12.234978134168514 ], [ 2.7372788035539832, 1.5803688865818228, 12.234978134168514 ], [ 6.843197012990876, 3.9509222188251107, 12.234978134168514 ], [ 2.7272517543811112, 0.0057130050840663365, 14.545241885213597 ], [ 1.3686153479394811, 2.358952688152275, 14.54523111843284 ], [ 4.105996145239066, 2.3706495292975105, 14.306409092425387 ], [ 0.009997502985436696, 0.005711985746133472, 14.545245555707039 ], [ 6.8431886998751414, 3.9508751348948254, 16.329155261909637 ], [ 6.843207017744914, 3.950939557052183, 17.694967110948912 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Pd9S", "chemical_formula_reduced": "Co3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDA1NQ==", "lattice_vectors": [ [ 5.474557612582524, 0, 0 ], [ 2.737278806291262, 4.741106664486575, 0 ], [ 0, 0, 24.46995626833703 ] ], "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": [ "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", "Pd", "Co", "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Co", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -37038.1652352405 ]
[]
[]
[]
[]
41,461
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.268838
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9355485630272269, 1.9355485630272269 ], [ 1.9355485630272269, 0, 1.9355485630272269 ], [ 1.9355485630272269, 1.9355485630272269, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoPd3", "chemical_formula_reduced": "CoPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyNA==", "lattice_vectors": [ [ 3.871096726054482, 0, 0 ], [ 0, 3.871096726054482, 0 ], [ 0, 0, 3.871096726054482 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Co" ], "system_name": "bulk" } ]
[ -12230.489593472543 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3686395031456242, 2.3705531322433018, 9.999999292331042 ], [ 1.3686395031456242, 2.3705531322433018, 9.999999292331042 ], [ 2.7372790062912484, 0, 9.999999292331042 ], [ 2.7372790062912484, 1.5803687881621988, 12.23497823416851 ], [ 1.3686395031456242, 3.9509219204055004, 12.23497823416851 ], [ -1.3686395031456242, 3.9509219204055004, 12.23497823416851 ], [ 0, 1.5803687881621988, 12.23497823416851 ], [ 2.9999997876993126e-7, 3.143272477560348, 14.522151772312327 ], [ 1.3535142042159947, 0.7989172434631028, 14.52215187231232 ], [ 4.121044008366487, 0.798916743463138, 14.522151772312327 ], [ 2.737278806291262, 3.1607375763243977, 14.353938984216224 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Pd9", "chemical_formula_reduced": "CoPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA5Mg==", "lattice_vectors": [ [ 5.474557612582524, 0, 0 ], [ -2.737278806291262, 4.741106664486575, 0 ], [ 0, 0, 24.46995626833703 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Pd", "Co" ], "system_name": "star" } ]
[ -36688.84691555409 ]
[]
[]
[ { "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": [ [ 2.737278809028541, 3.1607377779047523, 9.999999213387591 ], [ 4.1059182121741715, 0.7901844456614647, 9.999999213387591 ], [ 5.474557615319803, 3.1607377779047523, 9.999999213387591 ], [ 1.3686394058829097, 0.7901844456614647, 9.999999213387591 ], [ 5.474557609845245, 1.5803688865818228, 12.234978134168514 ], [ 4.105918206699615, 3.9509222188251107, 12.234978134168514 ], [ 2.7372788035539832, 1.5803688865818228, 12.234978134168514 ], [ 6.843197012990876, 3.9509222188251107, 12.234978134168514 ], [ 2.7395301606265816, -0.0012254954739564835, 14.498507939234514 ], [ 1.3330804598136055, 2.3747471065899997, 14.532034103967982 ], [ 4.091848985066147, 2.3788488939852064, 14.350668514076835 ], [ -0.021473957709912565, 0.028823463144612847, 14.531969136234089 ], [ 2.7997974412551487, 3.1247980653721585, 16.306305608265564 ], [ 7.209638035029709, 3.7393694073945083, 16.906343316253746 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Pd9S", "chemical_formula_reduced": "Co3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDA2Mw==", "lattice_vectors": [ [ 5.474557612582524, 0, 0 ], [ 2.737278806291262, 4.741106664486575, 0 ], [ 0, 0, 24.46995626833703 ] ], "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": [ "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", "Pd", "Co", "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Co", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -37038.05303467746 ]
[]
[]
[]
[]
41,483
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.666038
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9355485630272269, 1.9355485630272269 ], [ 1.9355485630272269, 0, 1.9355485630272269 ], [ 1.9355485630272269, 1.9355485630272269, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CoPd3", "chemical_formula_reduced": "CoPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyNA==", "lattice_vectors": [ [ 3.871096726054482, 0, 0 ], [ 0, 3.871096726054482, 0 ], [ 0, 0, 3.871096726054482 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Co" ], "system_name": "bulk" } ]
[ -12230.489593472543 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3686395031456242, 2.3705531322433018, 9.999999292331042 ], [ 1.3686395031456242, 2.3705531322433018, 9.999999292331042 ], [ 2.7372790062912484, 0, 9.999999292331042 ], [ 2.7372790062912484, 1.5803687881621988, 12.23497823416851 ], [ 1.3686395031456242, 3.9509219204055004, 12.23497823416851 ], [ -1.3686395031456242, 3.9509219204055004, 12.23497823416851 ], [ 0, 1.5803687881621988, 12.23497823416851 ], [ 2.9999997876993126e-7, 3.143272477560348, 14.522151772312327 ], [ 1.3535142042159947, 0.7989172434631028, 14.52215187231232 ], [ 4.121044008366487, 0.798916743463138, 14.522151772312327 ], [ 2.737278806291262, 3.1607375763243977, 14.353938984216224 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co3Pd9", "chemical_formula_reduced": "CoPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA5Mg==", "lattice_vectors": [ [ 5.474557612582524, 0, 0 ], [ -2.737278806291262, 4.741106664486575, 0 ], [ 0, 0, 24.46995626833703 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Pd", "Co" ], "system_name": "star" } ]
[ -36688.84691555409 ]
[]
[]
[ { "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": [ [ 2.737278809028541, 3.1607377779047523, 9.999999213387591 ], [ 4.1059182121741715, 0.7901844456614647, 9.999999213387591 ], [ 5.474557615319803, 3.1607377779047523, 9.999999213387591 ], [ 1.3686394058829097, 0.7901844456614647, 9.999999213387591 ], [ 5.474557609845245, 1.5803688865818228, 12.234978134168514 ], [ 4.105918206699615, 3.9509222188251107, 12.234978134168514 ], [ 2.7372788035539832, 1.5803688865818228, 12.234978134168514 ], [ 6.843197012990876, 3.9509222188251107, 12.234978134168514 ], [ 2.751798904277866, 0.03896567645013584, 14.577245553738006 ], [ 1.3686504179555474, 2.430456769285049, 14.482567597972414 ], [ 4.1059084154533245, 2.3839562132106717, 14.356700994515842 ], [ -0.014521310601114855, 0.038953989622207884, 14.577258278115266 ], [ 1.3686660450802526, -0.8381519001378348, 16.40888009232882 ], [ 1.3686162704024392, 0.38798503606814044, 16.996135967600146 ] ], "chemical_formula_anonymous": "ABC3D9", "chemical_formula_descriptive": "HCo3Pd9S", "chemical_formula_reduced": "Co3HPd9S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Pd", "S" ], "elements_ratios": [ 0.21428571428571427, 0.07142857142857142, 0.6428571428571429, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5MDA1OQ==", "lattice_vectors": [ [ 5.474557612582524, 0, 0 ], [ 2.737278806291262, 4.741106664486575, 0 ], [ 0, 0, 24.46995626833703 ] ], "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": [ "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", "Pd", "Co", "Pd", "Pd", "Pd", "Co", "Pd", "Pd", "Co", "Pd", "S", "H" ], "system_name": "SHstar" } ]
[ -37038.45023448576 ]
[]
[]
[]
[]
41,506
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.515415
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9409609626442081, 1.9409609626442081, 0 ], [ 1.9409609626442081, 0, 1.8873623664372148 ], [ 0, 1.9409609626442081, 1.8873623664372148 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Fe2Pt2", "chemical_formula_reduced": "FePt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA2MA==", "lattice_vectors": [ [ 3.8819217252884304, 0, 0 ], [ 0, 3.8819217252884304, 0 ], [ 0, 0, 3.7747247328744296 ] ], "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": [ "Fe", "Fe", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -12620.149322674602 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.023051715301098, 2.366064232560967, 9.999999292331042 ], [ 2.707298708412861, 0, 9.999999292331042 ], [ 1.3157531068882304, 2.366064232560967, 9.999999292331042 ], [ 5.414597316825729, 3.1844693746449715, 12.220015735227358 ], [ 1.3915456015246304, 0.8184051420840045, 12.220015735227358 ], [ 2.707298708412861, 3.1844693746449715, 12.220015735227358 ], [ 4.098844309937491, 0.8184051420840045, 12.220015735227358 ], [ 2.8263806999857977, 1.6622694823663404, 14.397537581130887 ], [ 6.849733515265588, 4.028510914914768, 14.398020681096698 ], [ 5.578525505225039, 1.6889729804766165, 14.418787979627062 ], [ 4.187266203680148, 4.054551313071969, 14.418789079626984 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Fe6Pt6", "chemical_formula_reduced": "FePt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU2MA==", "lattice_vectors": [ [ 5.4145976168257075, 0, 0 ], [ 2.631505813776489, 4.73212866512192, 0 ], [ 0, 0, 24.440031270454732 ] ], "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": [ "Fe", "Fe", "Pt", "Pt", "Fe", "Fe", "Pt", "Pt", "Fe", "Fe", "Pt", "Pt" ], "system_name": "star" } ]
[ -37854.91837400158 ]
[]
[]
[ { "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": [ [ 1.2399605234434685, 0.7292539534465396, 9.9999992114477 ], [ 2.555713430331713, 3.0953182860074993, 9.9999992114477 ], [ 5.263012238744567, 3.0953182860074993, 9.9999992114477 ], [ 3.9472593318563223, 0.7292539534465396, 9.9999992114477 ], [ 2.6315061193722835, 1.5476591430037496, 12.220015635227366 ], [ 5.338804927785137, 1.5476591430037496, 12.220015635227366 ], [ 3.947259026260528, 3.91372347556471, 12.220015635227366 ], [ 6.654557834673382, 3.91372347556471, 12.220015635227366 ], [ -0.13530956601442734, -0.07957655455802584, 14.29679367933684 ], [ 2.6267294913888346, -0.04998121144175556, 14.49635750823414 ], [ 1.2329118002785988, 2.319940747674883, 14.49635750823414 ], [ 3.9429155649528553, 2.3189325298057493, 14.285914468257142 ], [ 2.2463069869707883, 1.3211114265450674, 16.413594449814465 ], [ 3.411768343020788, 2.0065526686214703, 16.62935744915823 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HFe6Pt6S", "chemical_formula_reduced": "Fe6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODY5Mw==", "lattice_vectors": [ [ 5.4145976168257075, 0, 0 ], [ 2.631505813776489, 4.73212866512192, 0 ], [ 0, 0, 24.440031270454732 ] ], "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": [ "Fe", "Pt", "Fe", "Pt", "Fe", "Pt", "Pt", "Fe", "Fe", "Pt", "Pt", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -38204.37107030436 ]
[]
[]
[]
[]
41,641
CatalysisHub-MamunHighT2019
H2S(g) - 0.5H2(g) + * -> SH*
-0.61996
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9409609626442081, 1.9409609626442081, 0 ], [ 1.9409609626442081, 0, 1.8873623664372148 ], [ 0, 1.9409609626442081, 1.8873623664372148 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Fe2Pt2", "chemical_formula_reduced": "FePt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA2MA==", "lattice_vectors": [ [ 3.8819217252884304, 0, 0 ], [ 0, 3.8819217252884304, 0 ], [ 0, 0, 3.7747247328744296 ] ], "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": [ "Fe", "Fe", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -12620.149322674602 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.023051715301098, 2.366064232560967, 9.999999292331042 ], [ 2.707298708412861, 0, 9.999999292331042 ], [ 1.3157531068882304, 2.366064232560967, 9.999999292331042 ], [ 5.414597316825729, 3.1844693746449715, 12.220015735227358 ], [ 1.3915456015246304, 0.8184051420840045, 12.220015735227358 ], [ 2.707298708412861, 3.1844693746449715, 12.220015735227358 ], [ 4.098844309937491, 0.8184051420840045, 12.220015735227358 ], [ 2.8263806999857977, 1.6622694823663404, 14.397537581130887 ], [ 6.849733515265588, 4.028510914914768, 14.398020681096698 ], [ 5.578525505225039, 1.6889729804766165, 14.418787979627062 ], [ 4.187266203680148, 4.054551313071969, 14.418789079626984 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Fe6Pt6", "chemical_formula_reduced": "FePt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU2MA==", "lattice_vectors": [ [ 5.4145976168257075, 0, 0 ], [ 2.631505813776489, 4.73212866512192, 0 ], [ 0, 0, 24.440031270454732 ] ], "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": [ "Fe", "Fe", "Pt", "Pt", "Fe", "Fe", "Pt", "Pt", "Fe", "Fe", "Pt", "Pt" ], "system_name": "star" } ]
[ -37854.91837400158 ]
[]
[]
[ { "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": [ [ 1.2399605234434685, 0.7292539534465396, 9.9999992114477 ], [ 2.555713430331713, 3.0953182860074993, 9.9999992114477 ], [ 5.263012238744567, 3.0953182860074993, 9.9999992114477 ], [ 3.9472593318563223, 0.7292539534465396, 9.9999992114477 ], [ 2.6315061193722835, 1.5476591430037496, 12.220015635227366 ], [ 5.338804927785137, 1.5476591430037496, 12.220015635227366 ], [ 3.947259026260528, 3.91372347556471, 12.220015635227366 ], [ 6.654557834673382, 3.91372347556471, 12.220015635227366 ], [ 0.05337253077274341, 0.04090625687253397, 14.420611399158748 ], [ 2.8020931820184836, 0.05589664673662054, 14.367846544767335 ], [ 1.3735964377978631, 2.4002275379599998, 14.426878409737244 ], [ 4.0844831292091275, 2.393118134549509, 14.420586616967041 ], [ 2.983833075242603, 3.3472296915770823, 16.270056826401394 ], [ 1.9797943694041282, 2.7562385387375357, 16.956433157484035 ] ], "chemical_formula_anonymous": "ABC6D6", "chemical_formula_descriptive": "HFe6Pt6S", "chemical_formula_reduced": "Fe6HPt6S", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Pt", "S" ], "elements_ratios": [ 0.42857142857142855, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwODY5NQ==", "lattice_vectors": [ [ 5.4145976168257075, 0, 0 ], [ 2.631505813776489, 4.73212866512192, 0 ], [ 0, 0, 24.440031270454732 ] ], "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": [ "Fe", "Pt", "Fe", "Pt", "Fe", "Pt", "Pt", "Fe", "Fe", "Pt", "Pt", "Fe", "S", "H" ], "system_name": "SHstar" } ]
[ -38204.47561453638 ]
[]
[]
[]
[]
41,663