publication
string
equation
string
reaction_energy
float64
miller_index
list
sites
string
other_structure
list
other_structure_energy
list
reactant_slab
list
reactant_slab_energy
list
product_slab
list
product_slab_energy
list
reactant_molecule
list
reactant_molecule_energy
list
product_molecule
list
product_molecule_energy
list
reactant_adslab
list
reactant_adslab_energy
list
product_adslab
list
product_adslab_energy
list
reactant_other
list
reactant_other_energy
list
product_other
list
product_other_energy
list
__index_level_0__
int64
processed_reaction_energy
float64
processed_reactant_slab_energy
float64
processed_reactant_molecule_energy
float64
processed_product_adslab_energy
float64
adslab_tags
list
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.607621
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 5.52, 1.59349, 10 ], [ 2.76, 1.59349, 10 ], [ 6.9, 3.98372, 10 ], [ 4.14, 3.98372, 10 ], [ 0, 0, 12.2287 ], [ 2.76, 0, 12.2287 ], [ 1.38, 2.39023, 12.2287 ], [ 4.14, 2.39023, 12.2287 ], [ 5.52067, 1.59672, 14.56523 ], [ 2.76067, 1.59672, 14.56523 ], [ 6.90067, 3.98695, 14.56523 ], [ 4.14067, 3.98695, 14.56523 ], [ 5.52082, 0.00393, 16.68504 ], [ 2.76082, 0.00393, 16.68504 ], [ 6.90082, 2.39416, 16.68504 ], [ 4.14082, 2.39416, 16.68504 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Re16", "chemical_formula_reduced": "Re", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIxOQ==", "lattice_vectors": [ [ 5.52, 0, 0 ], [ 2.76, 4.780460229, 0 ], [ 0, 0, 26.6861 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re" ], "system_name": "star" } ]
[ -181.00088624 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.52, 1.59349, 10 ], [ 2.76, 1.59349, 10 ], [ 6.9, 3.98372, 10 ], [ 4.14, 3.98372, 10 ], [ 0, 0, 12.2287 ], [ 2.76, 0, 12.2287 ], [ 1.38, 2.39023, 12.2287 ], [ 4.14, 2.39023, 12.2287 ], [ 5.52018, 1.5962, 14.57025 ], [ 2.76018, 1.59436, 14.58879 ], [ 6.89854, 3.98363, 14.57031 ], [ 4.14181, 3.98363, 14.5703 ], [ 5.52019, 0.00094, 16.69054 ], [ 2.76019, -0.03427, 16.69559 ], [ 1.34964, 2.4088, 16.69559 ], [ 4.17076, 2.40881, 16.6956 ], [ 2.76028, 1.59483, 17.7696 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HRe16", "chemical_formula_reduced": "HRe16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2NQ==", "lattice_vectors": [ [ 5.52, 0, 0 ], [ 2.76, 4.780460229, 0 ], [ 0, 0, 26.6861 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "H" ], "system_name": "Hstar" } ]
[ -185.1042032 ]
[]
[]
[]
[]
35
-0.607621
-181.000886
-3.495696
-185.104203
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.043727
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.55266, 0, 10 ], [ 1.27633, 2.21066, 10 ], [ 3.82898, 2.21066, 10 ], [ 1.27633, 0.73689, 12.08423 ], [ 3.82898, 0.73689, 12.08423 ], [ 2.55266, 2.94755, 12.08423 ], [ 5.10531, 2.94755, 12.08423 ], [ 5.10698, 1.46975, 14.21578 ], [ 2.55432, 1.46975, 14.21578 ], [ 6.3833, 3.68041, 14.21578 ], [ 3.83065, 3.68041, 14.21578 ], [ 2.55536, 4.4125, 16.35218 ], [ 5.10802, 4.4125, 16.35218 ], [ 1.27903, 2.20184, 16.35218 ], [ 3.83169, 2.20184, 16.35218 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Cu16", "chemical_formula_reduced": "Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2NA==", "lattice_vectors": [ [ 5.10531096, 0, 0 ], [ 2.55265548, 4.421328986, 0 ], [ 0, 0, 26.252703415 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu" ], "system_name": "star" } ]
[ -48.89019356 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.55266, 0, 10 ], [ 1.27633, 2.21066, 10 ], [ 3.82898, 2.21066, 10 ], [ 1.27633, 0.73689, 12.08423 ], [ 3.82898, 0.73689, 12.08423 ], [ 2.55266, 2.94755, 12.08423 ], [ 5.10531, 2.94755, 12.08423 ], [ 5.10599, 1.4714, 14.19861 ], [ 2.55352, 1.47139, 14.1986 ], [ 6.38248, 3.68183, 14.29146 ], [ 3.82977, 3.68196, 14.19859 ], [ 0.00145, -0.00451, 16.40245 ], [ 2.5541, -0.0045, 16.40238 ], [ 1.27779, 2.20626, 16.40261 ], [ 3.83044, 2.20615, 16.30082 ], [ 1.27792, 0.73198, 17.33358 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HCu16", "chemical_formula_reduced": "Cu16H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H" ], "elements_ratios": [ 0.9411764705882353, 0.058823529411764705 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4NA==", "lattice_vectors": [ [ 5.10531096, 0, 0 ], [ 2.55265548, 4.421328986, 0 ], [ 0, 0, 26.252703415 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "H" ], "system_name": "Hstar" } ]
[ -52.42961589 ]
[]
[]
[]
[]
36
-0.043727
-48.890194
-3.495696
-52.429616
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.846191
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 7.02, 2.0265, 10 ], [ 3.51, 2.0265, 10 ], [ 8.775, 5.06625, 10 ], [ 5.265, 5.06625, 10 ], [ 0, 0, 12.78167 ], [ 3.51, 0, 12.78167 ], [ 1.755, 3.03975, 12.78167 ], [ 5.265, 3.03975, 12.78167 ], [ 7.02362, 2.0303, 15.63969 ], [ 3.51362, 2.0303, 15.63969 ], [ 8.77862, 5.07005, 15.63969 ], [ 5.26862, 5.07005, 15.63969 ], [ 0.00477, 0.00604, 18.41183 ], [ 3.51477, 0.00604, 18.41183 ], [ 1.75977, 3.04579, 18.41183 ], [ 5.26977, 3.04579, 18.41183 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Lu16", "chemical_formula_reduced": "Lu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Lu" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3NQ==", "lattice_vectors": [ [ 7.02, 0, 0 ], [ 3.51, 6.079498335, 0 ], [ 0, 0, 28.345025 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Lu" ], "concentration": [ 1 ], "mass": null, "name": "Lu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu" ], "system_name": "star" } ]
[ -60.57347677 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 7.02, 2.0265, 10 ], [ 3.51, 2.0265, 10 ], [ 8.775, 5.06625, 10 ], [ 5.265, 5.06625, 10 ], [ 0, 0, 12.78167 ], [ 3.51, 0, 12.78167 ], [ 1.755, 3.03975, 12.78167 ], [ 5.265, 3.03975, 12.78167 ], [ 7.02093, 2.03215, 15.63508 ], [ 3.5109, 2.02758, 15.60436 ], [ 8.77207, 5.06513, 15.63533 ], [ 5.26984, 5.06511, 15.63516 ], [ 0.00153, 0.00183, 18.32999 ], [ 3.51149, 0.06976, 18.4505 ], [ 1.81528, 3.00759, 18.45036 ], [ 5.20784, 3.00767, 18.45009 ], [ 3.51181, 2.02867, 19.53279 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HLu16", "chemical_formula_reduced": "HLu16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Lu" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMw==", "lattice_vectors": [ [ 7.02, 0, 0 ], [ 3.51, 6.079498335, 0 ], [ 0, 0, 28.345025 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Lu" ], "concentration": [ 1 ], "mass": null, "name": "Lu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "H" ], "system_name": "Hstar" } ]
[ -64.91536342 ]
[]
[]
[]
[]
39
-0.846191
-60.573477
-3.495696
-64.915363
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.083751
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.71529, 0, 10 ], [ 1.35765, 2.35151, 10 ], [ 4.07294, 2.35151, 10 ], [ 1.35765, 0.78384, 12.21703 ], [ 4.07294, 0.78384, 12.21703 ], [ 2.71529, 3.13535, 12.21703 ], [ 5.43058, 3.13535, 12.21703 ], [ 5.431, 1.56651, 14.44887 ], [ 2.71571, 1.56651, 14.44887 ], [ 6.78864, 3.91802, 14.44887 ], [ 4.07335, 3.91802, 14.44887 ], [ 2.71578, 4.70135, 16.67266 ], [ 5.43107, 4.70135, 16.67266 ], [ 1.35813, 2.34984, 16.67266 ], [ 4.07342, 2.34984, 16.67266 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ir16", "chemical_formula_reduced": "Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4MQ==", "lattice_vectors": [ [ 5.43058008, 0, 0 ], [ 2.71529004, 4.703020306, 0 ], [ 0, 0, 26.651075101 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir" ], "system_name": "star" } ]
[ -124.61256194 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.71529, 0, 10 ], [ 1.35765, 2.35151, 10 ], [ 4.07294, 2.35151, 10 ], [ 1.35765, 0.78384, 12.21703 ], [ 4.07294, 0.78384, 12.21703 ], [ 2.71529, 3.13535, 12.21703 ], [ 5.43058, 3.13535, 12.21703 ], [ 5.43098, 1.56739, 14.44711 ], [ 2.71494, 1.56739, 14.44711 ], [ 6.78824, 3.91912, 14.44526 ], [ 4.07296, 3.91953, 14.4471 ], [ -0.02472, -0.01445, 16.69644 ], [ 2.7401, -0.01445, 16.69643 ], [ 1.35769, 2.38, 16.69647 ], [ 4.07298, 2.35137, 16.66494 ], [ 1.35759, 0.78402, 17.72153 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HIr16", "chemical_formula_reduced": "HIr16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3OQ==", "lattice_vectors": [ [ 5.43058008, 0, 0 ], [ 2.71529004, 4.703020306, 0 ], [ 0, 0, 26.651075101 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "H" ], "system_name": "Hstar" } ]
[ -128.19200904 ]
[]
[]
[]
[]
40
-0.083751
-124.612562
-3.495696
-128.192009
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.3813
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 5.4, 1.55885, 10 ], [ 2.7, 1.55885, 10 ], [ 6.75, 3.89711, 10 ], [ 4.05, 3.89711, 10 ], [ 0, 0, 12.1384 ], [ 2.7, 0, 12.1384 ], [ 1.35, 2.33827, 12.1384 ], [ 4.05, 2.33827, 12.1384 ], [ 5.40034, 1.55943, 14.30457 ], [ 2.70034, 1.55943, 14.30457 ], [ 6.75034, 3.8977, 14.30457 ], [ 4.05034, 3.8977, 14.30457 ], [ 5.40033, 0.00104, 16.38859 ], [ 2.70033, 0.00104, 16.38859 ], [ 6.75033, 2.33931, 16.38859 ], [ 4.05033, 2.33931, 16.38859 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ru16", "chemical_formula_reduced": "Ru", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIyNw==", "lattice_vectors": [ [ 5.4, 0, 0 ], [ 2.7, 4.67653718, 0 ], [ 0, 0, 26.4152 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru" ], "system_name": "star" } ]
[ -130.02202696 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.4, 1.55885, 10 ], [ 2.7, 1.55885, 10 ], [ 6.75, 3.89711, 10 ], [ 4.05, 3.89711, 10 ], [ 0, 0, 12.1384 ], [ 2.7, 0, 12.1384 ], [ 1.35, 2.33827, 12.1384 ], [ 4.05, 2.33827, 12.1384 ], [ 5.40002, 1.56015, 14.29601 ], [ 2.70002, 1.55891, 14.29741 ], [ 6.74895, 3.89655, 14.29601 ], [ 4.0511, 3.89655, 14.29601 ], [ 5.40004, 0.0001, 16.37255 ], [ 2.70004, -0.03129, 16.40848 ], [ 1.32285, 2.35406, 16.40848 ], [ 4.07723, 2.35407, 16.40848 ], [ 2.70005, 1.55896, 17.44885 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HRu16", "chemical_formula_reduced": "HRu16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0OA==", "lattice_vectors": [ [ 5.4, 0, 0 ], [ 2.7, 4.67653718, 0 ], [ 0, 0, 26.4152 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "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 } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "H" ], "system_name": "Hstar" } ]
[ -133.89902239 ]
[]
[]
[]
[]
43
-0.3813
-130.022027
-3.495696
-133.899022
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.966155
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 6.46, 1.86484, 10 ], [ 3.23, 1.86484, 10 ], [ 8.075, 4.6621, 10 ], [ 4.845, 4.6621, 10 ], [ 0, 0, 12.57269 ], [ 3.23, 0, 12.57269 ], [ 1.615, 2.79726, 12.57269 ], [ 4.845, 2.79726, 12.57269 ], [ 6.45716, 1.86999, 15.28445 ], [ 3.22716, 1.86999, 15.28445 ], [ 8.07216, 4.66725, 15.28445 ], [ 4.84216, 4.66725, 15.28445 ], [ 6.45725, 0.00477, 17.75611 ], [ 3.22725, 0.00477, 17.75611 ], [ 8.07225, 2.80204, 17.75611 ], [ 4.84225, 2.80204, 17.75611 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Zr16", "chemical_formula_reduced": "Zr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Zr" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMg==", "lattice_vectors": [ [ 6.46, 0, 0 ], [ 3.23, 5.594524108, 0 ], [ 0, 0, 27.718085 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr" ], "system_name": "star" } ]
[ -122.59516418 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.46, 1.86484, 10 ], [ 3.23, 1.86484, 10 ], [ 8.075, 4.6621, 10 ], [ 4.845, 4.6621, 10 ], [ 0, 0, 12.57269 ], [ 3.23, 0, 12.57269 ], [ 1.615, 2.79726, 12.57269 ], [ 4.845, 2.79726, 12.57269 ], [ 6.45848, 1.89467, 15.28109 ], [ 3.22844, 1.86762, 15.28082 ], [ 8.04985, 4.65117, 15.28101 ], [ 4.86725, 4.65109, 15.28093 ], [ 6.45852, 0.00264, 17.68513 ], [ 3.2284, 0.05177, 17.81675 ], [ 1.65571, 2.77569, 17.81677 ], [ 4.80106, 2.77567, 17.81676 ], [ 3.22834, 1.8678, 18.93551 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HZr16", "chemical_formula_reduced": "HZr16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Zr" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIxMw==", "lattice_vectors": [ [ 6.46, 0, 0 ], [ 3.23, 5.594524108, 0 ], [ 0, 0, 27.718085 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "H" ], "system_name": "Hstar" } ]
[ -127.05701449 ]
[]
[]
[]
[]
45
-0.966155
-122.595164
-3.495696
-127.057014
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.624529
[ 1, 1, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 5.74, 2.0294, 10 ], [ 2.87, 2.0294, 10 ], [ 4.305, 0, 10 ], [ 1.435, 0, 10 ], [ 0, 0, 12.0294 ], [ 2.87, 0, 12.0294 ], [ 1.435, 2.0294, 12.0294 ], [ 4.305, 2.0294, 12.0294 ], [ 5.74004, 2.0307, 14.08584 ], [ 2.87004, 2.0307, 14.08584 ], [ 4.30504, 0.00131, 14.08584 ], [ 1.43504, 0.00131, 14.08584 ], [ 5.73968, 0.00217, 16.1035 ], [ 2.86968, 0.00217, 16.1035 ], [ 7.17468, 2.03157, 16.1035 ], [ 4.30468, 2.03157, 16.1035 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Fe16", "chemical_formula_reduced": "Fe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4Ng==", "lattice_vectors": [ [ 5.74, 0, 0 ], [ 2.87, 4.058792924, 0 ], [ 0, 0, 26.088189386 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe" ], "system_name": "star" } ]
[ -117.88973187 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.74, 2.0294, 10 ], [ 2.87, 2.0294, 10 ], [ 4.305, 0, 10 ], [ 1.435, 0, 10 ], [ 0, 0, 12.0294 ], [ 2.87, 0, 12.0294 ], [ 1.435, 2.0294, 12.0294 ], [ 4.305, 2.0294, 12.0294 ], [ 5.73974, 2.03038, 14.0852 ], [ 2.87022, 2.03039, 14.08519 ], [ 4.30497, -0.00194, 14.09932 ], [ 1.43498, -0.00099, 14.08039 ], [ -0.00626, 0.00597, 16.11595 ], [ 2.87615, 0.00594, 16.11595 ], [ 1.43496, 2.03592, 16.10658 ], [ 4.30494, 2.02012, 16.10489 ], [ 1.43495, 0.50327, 17.07335 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HFe16", "chemical_formula_reduced": "Fe16H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H" ], "elements_ratios": [ 0.9411764705882353, 0.058823529411764705 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0Nw==", "lattice_vectors": [ [ 5.74, 0, 0 ], [ 2.87, 4.058792924, 0 ], [ 0, 0, 26.088189386 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "H" ], "system_name": "Hstar" } ]
[ -122.00995669 ]
[]
[]
[]
[]
46
-0.624529
-117.889732
-3.495696
-122.009957
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.043727
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.55266, 0, 10 ], [ 1.27633, 2.21066, 10 ], [ 3.82898, 2.21066, 10 ], [ 1.27633, 0.73689, 12.08423 ], [ 3.82898, 0.73689, 12.08423 ], [ 2.55266, 2.94755, 12.08423 ], [ 5.10531, 2.94755, 12.08423 ], [ 5.10698, 1.46975, 14.21578 ], [ 2.55432, 1.46975, 14.21578 ], [ 6.3833, 3.68041, 14.21578 ], [ 3.83065, 3.68041, 14.21578 ], [ 2.55536, 4.4125, 16.35218 ], [ 5.10802, 4.4125, 16.35218 ], [ 1.27903, 2.20184, 16.35218 ], [ 3.83169, 2.20184, 16.35218 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Cu16", "chemical_formula_reduced": "Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2NA==", "lattice_vectors": [ [ 5.10531096, 0, 0 ], [ 2.55265548, 4.421328986, 0 ], [ 0, 0, 26.252703415 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu" ], "system_name": "star" } ]
[ -48.89019356 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.55266, 0, 10 ], [ 1.27633, 2.21066, 10 ], [ 3.82898, 2.21066, 10 ], [ 1.27633, 0.73689, 12.08423 ], [ 3.82898, 0.73689, 12.08423 ], [ 2.55266, 2.94755, 12.08423 ], [ 5.10531, 2.94755, 12.08423 ], [ 5.10599, 1.4714, 14.19861 ], [ 2.55352, 1.47139, 14.1986 ], [ 6.38248, 3.68183, 14.29146 ], [ 3.82977, 3.68196, 14.19859 ], [ 0.00145, -0.00451, 16.40245 ], [ 2.5541, -0.0045, 16.40238 ], [ 1.27779, 2.20626, 16.40261 ], [ 3.83044, 2.20615, 16.30082 ], [ 1.27792, 0.73198, 17.33358 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HCu16", "chemical_formula_reduced": "Cu16H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H" ], "elements_ratios": [ 0.9411764705882353, 0.058823529411764705 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4NA==", "lattice_vectors": [ [ 5.10531096, 0, 0 ], [ 2.55265548, 4.421328986, 0 ], [ 0, 0, 26.252703415 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "H" ], "system_name": "Hstar" } ]
[ -52.42961589 ]
[]
[]
[]
[]
48
-0.043727
-48.890194
-3.495696
-52.429616
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.846191
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 7.02, 2.0265, 10 ], [ 3.51, 2.0265, 10 ], [ 8.775, 5.06625, 10 ], [ 5.265, 5.06625, 10 ], [ 0, 0, 12.78167 ], [ 3.51, 0, 12.78167 ], [ 1.755, 3.03975, 12.78167 ], [ 5.265, 3.03975, 12.78167 ], [ 7.02362, 2.0303, 15.63969 ], [ 3.51362, 2.0303, 15.63969 ], [ 8.77862, 5.07005, 15.63969 ], [ 5.26862, 5.07005, 15.63969 ], [ 0.00477, 0.00604, 18.41183 ], [ 3.51477, 0.00604, 18.41183 ], [ 1.75977, 3.04579, 18.41183 ], [ 5.26977, 3.04579, 18.41183 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Lu16", "chemical_formula_reduced": "Lu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Lu" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3NQ==", "lattice_vectors": [ [ 7.02, 0, 0 ], [ 3.51, 6.079498335, 0 ], [ 0, 0, 28.345025 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Lu" ], "concentration": [ 1 ], "mass": null, "name": "Lu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu" ], "system_name": "star" } ]
[ -60.57347677 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 7.02, 2.0265, 10 ], [ 3.51, 2.0265, 10 ], [ 8.775, 5.06625, 10 ], [ 5.265, 5.06625, 10 ], [ 0, 0, 12.78167 ], [ 3.51, 0, 12.78167 ], [ 1.755, 3.03975, 12.78167 ], [ 5.265, 3.03975, 12.78167 ], [ 7.02093, 2.03215, 15.63508 ], [ 3.5109, 2.02758, 15.60436 ], [ 8.77207, 5.06513, 15.63533 ], [ 5.26984, 5.06511, 15.63516 ], [ 0.00153, 0.00183, 18.32999 ], [ 3.51149, 0.06976, 18.4505 ], [ 1.81528, 3.00759, 18.45036 ], [ 5.20784, 3.00767, 18.45009 ], [ 3.51181, 2.02867, 19.53279 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HLu16", "chemical_formula_reduced": "HLu16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Lu" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMw==", "lattice_vectors": [ [ 7.02, 0, 0 ], [ 3.51, 6.079498335, 0 ], [ 0, 0, 28.345025 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Lu" ], "concentration": [ 1 ], "mass": null, "name": "Lu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "H" ], "system_name": "Hstar" } ]
[ -64.91536342 ]
[]
[]
[]
[]
51
-0.846191
-60.573477
-3.495696
-64.915363
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.083751
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.71529, 0, 10 ], [ 1.35765, 2.35151, 10 ], [ 4.07294, 2.35151, 10 ], [ 1.35765, 0.78384, 12.21703 ], [ 4.07294, 0.78384, 12.21703 ], [ 2.71529, 3.13535, 12.21703 ], [ 5.43058, 3.13535, 12.21703 ], [ 5.431, 1.56651, 14.44887 ], [ 2.71571, 1.56651, 14.44887 ], [ 6.78864, 3.91802, 14.44887 ], [ 4.07335, 3.91802, 14.44887 ], [ 2.71578, 4.70135, 16.67266 ], [ 5.43107, 4.70135, 16.67266 ], [ 1.35813, 2.34984, 16.67266 ], [ 4.07342, 2.34984, 16.67266 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ir16", "chemical_formula_reduced": "Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4MQ==", "lattice_vectors": [ [ 5.43058008, 0, 0 ], [ 2.71529004, 4.703020306, 0 ], [ 0, 0, 26.651075101 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir" ], "system_name": "star" } ]
[ -124.61256194 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.71529, 0, 10 ], [ 1.35765, 2.35151, 10 ], [ 4.07294, 2.35151, 10 ], [ 1.35765, 0.78384, 12.21703 ], [ 4.07294, 0.78384, 12.21703 ], [ 2.71529, 3.13535, 12.21703 ], [ 5.43058, 3.13535, 12.21703 ], [ 5.43098, 1.56739, 14.44711 ], [ 2.71494, 1.56739, 14.44711 ], [ 6.78824, 3.91912, 14.44526 ], [ 4.07296, 3.91953, 14.4471 ], [ -0.02472, -0.01445, 16.69644 ], [ 2.7401, -0.01445, 16.69643 ], [ 1.35769, 2.38, 16.69647 ], [ 4.07298, 2.35137, 16.66494 ], [ 1.35759, 0.78402, 17.72153 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HIr16", "chemical_formula_reduced": "HIr16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3OQ==", "lattice_vectors": [ [ 5.43058008, 0, 0 ], [ 2.71529004, 4.703020306, 0 ], [ 0, 0, 26.651075101 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "H" ], "system_name": "Hstar" } ]
[ -128.19200904 ]
[]
[]
[]
[]
52
-0.083751
-124.612562
-3.495696
-128.192009
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.92973
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 6.4, 1.84752, 10 ], [ 3.2, 1.84752, 10 ], [ 8, 4.6188, 10 ], [ 4.8, 4.6188, 10 ], [ 0, 0, 12.5312 ], [ 3.2, 0, 12.5312 ], [ 1.6, 2.77128, 12.5312 ], [ 4.8, 2.77128, 12.5312 ], [ 6.39739, 1.84731, 15.19646 ], [ 3.19739, 1.84731, 15.19646 ], [ 7.99739, 4.61859, 15.19646 ], [ 4.79739, 4.61859, 15.19646 ], [ 9.59724, 5.54237, 17.57431 ], [ 6.39724, 5.54237, 17.57431 ], [ 7.99724, 2.77109, 17.57431 ], [ 4.79724, 2.77109, 17.57431 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Hf16", "chemical_formula_reduced": "Hf", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hf" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4MA==", "lattice_vectors": [ [ 6.4, 0, 0 ], [ 3.2, 5.542562584, 0 ], [ 0, 0, 27.5936 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf" ], "system_name": "star" } ]
[ -145.04630301 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.4, 1.84752, 10 ], [ 3.2, 1.84752, 10 ], [ 8, 4.6188, 10 ], [ 4.8, 4.6188, 10 ], [ 0, 0, 12.5312 ], [ 3.2, 0, 12.5312 ], [ 1.6, 2.77128, 12.5312 ], [ 4.8, 2.77128, 12.5312 ], [ 6.3989, 1.8567, 15.19947 ], [ 3.19892, 1.84745, 15.17209 ], [ 7.99092, 4.61412, 15.19945 ], [ 4.80694, 4.61408, 15.19949 ], [ 9.59875, 5.54247, 17.55599 ], [ 3.19876, 0.04774, 17.61491 ], [ 1.64015, 2.7473, 17.61488 ], [ 4.75729, 2.74726, 17.61496 ], [ 3.19857, 1.84742, 18.72082 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HHf16", "chemical_formula_reduced": "HHf16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hf" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI1NA==", "lattice_vectors": [ [ 6.4, 0, 0 ], [ 3.2, 5.542562584, 0 ], [ 0, 0, 27.5936 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "H" ], "system_name": "Hstar" } ]
[ -149.47172823 ]
[]
[]
[]
[]
56
-0.92973
-145.046303
-3.495696
-149.471728
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.283573
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 5.48, 1.58194, 10 ], [ 2.74, 1.58194, 10 ], [ 6.85, 3.95485, 10 ], [ 4.11, 3.95485, 10 ], [ 0, 0, 12.16323 ], [ 2.74, 0, 12.16323 ], [ 1.37, 2.37291, 12.16323 ], [ 4.11, 2.37291, 12.16323 ], [ 5.47996, 1.58194, 14.35628 ], [ 2.73996, 1.58194, 14.35628 ], [ 6.84996, 3.95485, 14.35628 ], [ 4.10996, 3.95485, 14.35628 ], [ 8.21995, 4.74574, 16.47723 ], [ 5.47995, 4.74574, 16.47723 ], [ 6.84995, 2.37283, 16.47723 ], [ 4.10995, 2.37283, 16.47723 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Os16", "chemical_formula_reduced": "Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0MQ==", "lattice_vectors": [ [ 5.48, 0, 0 ], [ 2.74, 4.745819213, 0 ], [ 0, 0, 26.48969 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os" ], "system_name": "star" } ]
[ -160.63134314 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.48, 1.58194, 10 ], [ 2.74, 1.58194, 10 ], [ 6.85, 3.95485, 10 ], [ 4.11, 3.95485, 10 ], [ 0, 0, 12.16323 ], [ 2.74, 0, 12.16323 ], [ 1.37, 2.37291, 12.16323 ], [ 4.11, 2.37291, 12.16323 ], [ 5.48, 1.57997, 14.34609 ], [ 2.74, 1.58194, 14.34371 ], [ 6.8517, 3.95583, 14.34609 ], [ 4.1083, 3.95583, 14.34609 ], [ 5.48, 0, 16.46192 ], [ 2.74, -0.03946, 16.49184 ], [ 1.33582, 2.39264, 16.49184 ], [ 4.14418, 2.39264, 16.49184 ], [ 2.74001, 1.58195, 17.54273 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HOs16", "chemical_formula_reduced": "HOs16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2OA==", "lattice_vectors": [ [ 5.48, 0, 0 ], [ 2.74, 4.745819213, 0 ], [ 0, 0, 26.48969 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "H" ], "system_name": "Hstar" } ]
[ -164.41061156 ]
[]
[]
[]
[]
58
-0.283573
-160.631343
-3.495696
-164.410612
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.476387
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 5.48, 1.58194, 10 ], [ 2.74, 1.58194, 10 ], [ 6.85, 3.95485, 10 ], [ 4.11, 3.95485, 10 ], [ 0, 0, 12.19748 ], [ 2.74, 0, 12.19748 ], [ 1.37, 2.37291, 12.19748 ], [ 4.11, 2.37291, 12.19748 ], [ 5.47888, 1.5849, 14.53101 ], [ 2.73888, 1.5849, 14.53101 ], [ 6.84888, 3.95781, 14.53101 ], [ 4.10888, 3.95781, 14.53101 ], [ 5.47875, 0.00309, 16.57561 ], [ 2.73875, 0.00309, 16.57561 ], [ 6.84875, 2.376, 16.57561 ], [ 4.10875, 2.376, 16.57561 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Tc16", "chemical_formula_reduced": "Tc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIwMA==", "lattice_vectors": [ [ 5.48, 0, 0 ], [ 2.74, 4.745819213, 0 ], [ 0, 0, 26.59244 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc" ], "system_name": "star" } ]
[ -149.32625609 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.48, 1.58194, 10 ], [ 2.74, 1.58194, 10 ], [ 6.85, 3.95485, 10 ], [ 4.11, 3.95485, 10 ], [ 0, 0, 12.19748 ], [ 2.74, 0, 12.19748 ], [ 1.37, 2.37291, 12.19748 ], [ 4.11, 2.37291, 12.19748 ], [ 5.47954, 1.58477, 14.52612 ], [ 2.73955, 1.5831, 14.55015 ], [ 6.84808, 3.95517, 14.52613 ], [ 4.11102, 3.95517, 14.52614 ], [ 5.47955, 0.00117, 16.58195 ], [ 2.73953, -0.03787, 16.58866 ], [ 1.33558, 2.3937, 16.58863 ], [ 4.14344, 2.39368, 16.58864 ], [ 2.73941, 1.58344, 17.65119 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HTc16", "chemical_formula_reduced": "HTc16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzOQ==", "lattice_vectors": [ [ 5.48, 0, 0 ], [ 2.74, 4.745819213, 0 ], [ 0, 0, 26.59244 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "H" ], "system_name": "Hstar" } ]
[ -153.29833879 ]
[]
[]
[]
[]
60
-0.476387
-149.326256
-3.495696
-153.298339
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.928691
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 5.9, 1.70318, 10 ], [ 2.95, 1.70318, 10 ], [ 7.375, 4.25796, 10 ], [ 4.425, 4.25796, 10 ], [ 0, 0, 12.3423 ], [ 2.95, 0, 12.3423 ], [ 1.475, 2.55477, 12.3423 ], [ 4.425, 2.55477, 12.3423 ], [ 5.9031, 1.70735, 14.77009 ], [ 2.9531, 1.70735, 14.77009 ], [ 7.3781, 4.26212, 14.77009 ], [ 4.4281, 4.26212, 14.77009 ], [ 0.00354, 0.00485, 16.93885 ], [ 2.95354, 0.00485, 16.93885 ], [ 1.47854, 2.55962, 16.93885 ], [ 4.42854, 2.55962, 16.93885 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ti16", "chemical_formula_reduced": "Ti", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMA==", "lattice_vectors": [ [ 5.9, 0, 0 ], [ 2.95, 5.109549882, 0 ], [ 0, 0, 27.0269 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ], "system_name": "star" } ]
[ -110.50119054 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.9, 1.70318, 10 ], [ 2.95, 1.70318, 10 ], [ 7.375, 4.25796, 10 ], [ 4.425, 4.25796, 10 ], [ 0, 0, 12.3423 ], [ 2.95, 0, 12.3423 ], [ 1.475, 2.55477, 12.3423 ], [ 4.425, 2.55477, 12.3423 ], [ 5.90154, 1.72506, 14.77151 ], [ 2.95149, 1.70519, 14.73698 ], [ 7.35899, 4.2499, 14.77113 ], [ 4.44385, 4.25005, 14.77136 ], [ 0.00138, 0.00188, 16.9058 ], [ 2.95181, 0.05765, 16.97813 ], [ 1.52471, 2.52955, 16.97816 ], [ 4.37878, 2.52947, 16.97821 ], [ 2.95174, 1.70554, 18.08008 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HTi16", "chemical_formula_reduced": "HTi16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0Mg==", "lattice_vectors": [ [ 5.9, 0, 0 ], [ 2.95, 5.109549882, 0 ], [ 0, 0, 27.0269 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "H" ], "system_name": "Hstar" } ]
[ -114.92557758 ]
[]
[]
[]
[]
62
-0.928691
-110.501191
-3.495696
-114.925578
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.260277
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.68701, 0, 10 ], [ 1.3435, 2.32702, 10 ], [ 4.03051, 2.32702, 10 ], [ 1.3435, 0.77567, 12.19393 ], [ 4.03051, 0.77567, 12.19393 ], [ 2.68701, 3.10269, 12.19393 ], [ 5.37401, 3.10269, 12.19393 ], [ 5.37507, 1.55065, 14.40114 ], [ 2.68807, 1.55065, 14.40114 ], [ 6.71858, 3.87767, 14.40114 ], [ 4.03157, 3.87767, 14.40114 ], [ 2.68916, 4.65281, 16.60919 ], [ 5.37616, 4.65281, 16.60919 ], [ 1.34565, 2.32579, 16.60919 ], [ 4.03266, 2.32579, 16.60919 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Rh16", "chemical_formula_reduced": "Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI1Mw==", "lattice_vectors": [ [ 5.374011537, 0, 0 ], [ 2.687005769, 4.654030511, 0 ], [ 0, 0, 26.581793069 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ], "system_name": "star" } ]
[ -100.4790872 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.68701, 0, 10 ], [ 1.3435, 2.32702, 10 ], [ 4.03051, 2.32702, 10 ], [ 1.3435, 0.77567, 12.19393 ], [ 4.03051, 0.77567, 12.19393 ], [ 2.68701, 3.10269, 12.19393 ], [ 5.37401, 3.10269, 12.19393 ], [ 5.3734, 1.55169, 14.40408 ], [ 2.6879, 1.55169, 14.40408 ], [ 6.71766, 3.87827, 14.39761 ], [ 4.03065, 3.87741, 14.40408 ], [ -0.02032, -0.01206, 16.63223 ], [ 2.70792, -0.01208, 16.63223 ], [ 1.34378, 2.35064, 16.63223 ], [ 4.03079, 2.32685, 16.61181 ], [ 1.3439, 0.77544, 17.6157 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HRh16", "chemical_formula_reduced": "HRh16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3NA==", "lattice_vectors": [ [ 5.374011537, 0, 0 ], [ 2.687005769, 4.654030511, 0 ], [ 0, 0, 26.581793069 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "H" ], "system_name": "Hstar" } ]
[ -104.23505995 ]
[]
[]
[]
[]
63
-0.260277
-100.479087
-3.495696
-104.23506
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.3542
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.75065, 0, 10 ], [ 1.37532, 2.38213, 10 ], [ 4.12597, 2.38213, 10 ], [ 1.37532, 0.79404, 12.24589 ], [ 4.12597, 0.79404, 12.24589 ], [ 2.75065, 3.17617, 12.24589 ], [ 5.50129, 3.17617, 12.24589 ], [ 5.50297, 1.58528, 14.58303 ], [ 2.75232, 1.58528, 14.58303 ], [ 6.87829, 3.96741, 14.58303 ], [ 4.12765, 3.96741, 14.58303 ], [ 2.75471, 4.75827, 16.93084 ], [ 5.50535, 4.75827, 16.93084 ], [ 1.37939, 2.37614, 16.93084 ], [ 4.13003, 2.37614, 16.93084 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Pd16", "chemical_formula_reduced": "Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI1OQ==", "lattice_vectors": [ [ 5.501290758, 0, 0 ], [ 2.750645379, 4.76425755, 0 ], [ 0, 0, 26.737677641 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ], "system_name": "star" } ]
[ -70.35941864 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.75065, 0, 10 ], [ 1.37532, 2.38213, 10 ], [ 4.12597, 2.38213, 10 ], [ 1.37532, 0.79404, 12.24589 ], [ 4.12597, 0.79404, 12.24589 ], [ 2.75065, 3.17617, 12.24589 ], [ 5.50129, 3.17617, 12.24589 ], [ 5.50322, 1.58605, 14.58181 ], [ 2.75071, 1.58606, 14.58178 ], [ 6.87761, 3.96871, 14.59939 ], [ 4.12696, 3.96977, 14.58175 ], [ -0.01317, -0.01176, 16.9577 ], [ 2.76775, -0.01174, 16.95764 ], [ 1.37731, 2.39664, 16.95777 ], [ 4.12796, 2.37911, 16.92096 ], [ 1.37745, 0.7908, 17.80669 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HPd16", "chemical_formula_reduced": "HPd16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2Ng==", "lattice_vectors": [ [ 5.501290758, 0, 0 ], [ 2.750645379, 4.76425755, 0 ], [ 0, 0, 26.737677641 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "H" ], "system_name": "Hstar" } ]
[ -74.20931412 ]
[]
[]
[]
[]
65
-0.3542
-70.359419
-3.495696
-74.209314
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
0.335308
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.885, 0, 10 ], [ 1.4425, 2.49848, 10 ], [ 4.32749, 2.49848, 10 ], [ 1.4425, 0.83283, 12.35559 ], [ 4.32749, 0.83283, 12.35559 ], [ 2.885, 3.33131, 12.35559 ], [ 5.76999, 3.33131, 12.35559 ], [ 5.78395, 1.67707, 14.86175 ], [ 2.89896, 1.67707, 14.86175 ], [ 7.22645, 4.17555, 14.86175 ], [ 4.34145, 4.17555, 14.86175 ], [ 0.0265, 0.01964, 17.4451 ], [ 2.91149, 0.01964, 17.4451 ], [ 1.469, 2.51812, 17.4451 ], [ 4.35399, 2.51812, 17.4451 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au16", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIyMw==", "lattice_vectors": [ [ 5.769991334, 0, 0 ], [ 2.884995667, 4.996959075, 0 ], [ 0, 0, 27.066767295 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au" ], "system_name": "star" } ]
[ -40.26915402 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.885, 0, 10 ], [ 1.4425, 2.49848, 10 ], [ 4.32749, 2.49848, 10 ], [ 1.4425, 0.83283, 12.35559 ], [ 4.32749, 0.83283, 12.35559 ], [ 2.885, 3.33131, 12.35559 ], [ 5.76999, 3.33131, 12.35559 ], [ 5.7832, 1.67094, 14.84545 ], [ 2.89091, 1.67084, 14.84482 ], [ 7.22212, 4.1715, 14.96917 ], [ 4.33714, 4.1755, 14.84562 ], [ -0.01523, -0.00556, 17.56294 ], [ 2.93685, -0.00517, 17.56606 ], [ 1.46115, 2.55054, 17.56645 ], [ 4.34582, 2.5123, 17.34066 ], [ 1.46002, 0.84598, 18.35261 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HAu16", "chemical_formula_reduced": "Au16H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H" ], "elements_ratios": [ 0.9411764705882353, 0.058823529411764705 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIwOQ==", "lattice_vectors": [ [ 5.769991334, 0, 0 ], [ 2.884995667, 4.996959075, 0 ], [ 0, 0, 27.066767295 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "H" ], "system_name": "Hstar" } ]
[ -43.42954122 ]
[]
[]
[]
[]
67
0.335308
-40.269154
-3.495696
-43.429541
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.624529
[ 1, 1, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 5.74, 2.0294, 10 ], [ 2.87, 2.0294, 10 ], [ 4.305, 0, 10 ], [ 1.435, 0, 10 ], [ 0, 0, 12.0294 ], [ 2.87, 0, 12.0294 ], [ 1.435, 2.0294, 12.0294 ], [ 4.305, 2.0294, 12.0294 ], [ 5.74004, 2.0307, 14.08584 ], [ 2.87004, 2.0307, 14.08584 ], [ 4.30504, 0.00131, 14.08584 ], [ 1.43504, 0.00131, 14.08584 ], [ 5.73968, 0.00217, 16.1035 ], [ 2.86968, 0.00217, 16.1035 ], [ 7.17468, 2.03157, 16.1035 ], [ 4.30468, 2.03157, 16.1035 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Fe16", "chemical_formula_reduced": "Fe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4Ng==", "lattice_vectors": [ [ 5.74, 0, 0 ], [ 2.87, 4.058792924, 0 ], [ 0, 0, 26.088189386 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe" ], "system_name": "star" } ]
[ -117.88973187 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.74, 2.0294, 10 ], [ 2.87, 2.0294, 10 ], [ 4.305, 0, 10 ], [ 1.435, 0, 10 ], [ 0, 0, 12.0294 ], [ 2.87, 0, 12.0294 ], [ 1.435, 2.0294, 12.0294 ], [ 4.305, 2.0294, 12.0294 ], [ 5.73974, 2.03038, 14.0852 ], [ 2.87022, 2.03039, 14.08519 ], [ 4.30497, -0.00194, 14.09932 ], [ 1.43498, -0.00099, 14.08039 ], [ -0.00626, 0.00597, 16.11595 ], [ 2.87615, 0.00594, 16.11595 ], [ 1.43496, 2.03592, 16.10658 ], [ 4.30494, 2.02012, 16.10489 ], [ 1.43495, 0.50327, 17.07335 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HFe16", "chemical_formula_reduced": "Fe16H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H" ], "elements_ratios": [ 0.9411764705882353, 0.058823529411764705 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0Nw==", "lattice_vectors": [ [ 5.74, 0, 0 ], [ 2.87, 4.058792924, 0 ], [ 0, 0, 26.088189386 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "H" ], "system_name": "Hstar" } ]
[ -122.00995669 ]
[]
[]
[]
[]
68
-0.624529
-117.889732
-3.495696
-122.009957
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
0.355377
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.89207, 0, 10 ], [ 1.44603, 2.5046, 10 ], [ 4.3381, 2.5046, 10 ], [ 1.44603, 0.83487, 12.36136 ], [ 4.3381, 0.83487, 12.36136 ], [ 2.89207, 3.33947, 12.36136 ], [ 5.78413, 3.33947, 12.36136 ], [ 5.78569, 1.66521, 14.82379 ], [ 2.89362, 1.66521, 14.82379 ], [ 7.23172, 4.16981, 14.82379 ], [ 4.33966, 4.16981, 14.82379 ], [ 2.89368, 5.00197, 17.31768 ], [ 5.78575, 5.00197, 17.31768 ], [ 1.44765, 2.49736, 17.31768 ], [ 4.33971, 2.49736, 17.31768 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag16", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4OQ==", "lattice_vectors": [ [ 5.78413347, 0, 0 ], [ 2.892066735, 5.009206524, 0 ], [ 0, 0, 27.084087803 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ], "system_name": "star" } ]
[ -32.93910127 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.89207, 0, 10 ], [ 1.44603, 2.5046, 10 ], [ 4.3381, 2.5046, 10 ], [ 1.44603, 0.83487, 12.36136 ], [ 4.3381, 0.83487, 12.36136 ], [ 2.89207, 3.33947, 12.36136 ], [ 5.78413, 3.33947, 12.36136 ], [ 5.78736, 1.6661, 14.80011 ], [ 2.88977, 1.66607, 14.80013 ], [ 7.23069, 4.17215, 14.94307 ], [ 4.33859, 4.17568, 14.80018 ], [ -0.01085, -0.01077, 17.39911 ], [ 2.90504, -0.01084, 17.39924 ], [ 1.44704, 2.51396, 17.39866 ], [ 4.33909, 2.5007, 17.22789 ], [ 1.44723, 0.83023, 18.31542 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HAg16", "chemical_formula_reduced": "Ag16H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H" ], "elements_ratios": [ 0.9411764705882353, 0.058823529411764705 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIyNA==", "lattice_vectors": [ [ 5.78413347, 0, 0 ], [ 2.892066735, 5.009206524, 0 ], [ 0, 0, 27.084087803 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "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 } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "H" ], "system_name": "Hstar" } ]
[ -36.07942002 ]
[]
[]
[]
[]
70
0.355377
-32.939101
-3.495696
-36.07942
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.773031
[ 1, 1, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 6.04, 2.13546, 10 ], [ 3.02, 2.13546, 10 ], [ 4.53, 0, 10 ], [ 1.51, 0, 10 ], [ 0, 0, 12.13546 ], [ 3.02, 0, 12.13546 ], [ 1.51, 2.13546, 12.13546 ], [ 4.53, 2.13546, 12.13546 ], [ 6.03989, 2.13532, 14.24036 ], [ 3.01989, 2.13532, 14.24036 ], [ 7.54989, 4.27078, 14.24036 ], [ 4.52989, 4.27078, 14.24036 ], [ 9.05974, 4.27069, 16.20589 ], [ 6.03974, 4.27069, 16.20589 ], [ 7.54974, 2.13523, 16.20589 ], [ 4.52974, 2.13523, 16.20589 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "V16", "chemical_formula_reduced": "V", "dimension_types": [ 1, 1, 0 ], "elements": [ "V" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIwMw==", "lattice_vectors": [ [ 6.04, 0, 0 ], [ 3.02, 4.270924958, 0 ], [ 0, 0, 26.406387438 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V" ], "system_name": "star" } ]
[ -127.95201591 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.04, 2.13546, 10 ], [ 3.02, 2.13546, 10 ], [ 4.53, 0, 10 ], [ 1.51, 0, 10 ], [ 0, 0, 12.13546 ], [ 3.02, 0, 12.13546 ], [ 1.51, 2.13546, 12.13546 ], [ 4.53, 2.13546, 12.13546 ], [ 6.0424, 2.13171, 14.2466 ], [ 3.01751, 2.13171, 14.2466 ], [ 4.52996, 0.00083, 14.20633 ], [ 1.50995, -0.00311, 14.25483 ], [ 0.02679, 0.01576, 16.2549 ], [ 2.99305, 0.01575, 16.25489 ], [ 1.50993, 2.14737, 16.21975 ], [ 4.52992, 2.05961, 16.19401 ], [ 1.50993, 0.56119, 17.32361 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HV16", "chemical_formula_reduced": "HV16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "V" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0NA==", "lattice_vectors": [ [ 6.04, 0, 0 ], [ 3.02, 4.270924958, 0 ], [ 0, 0, 26.406387438 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "H" ], "system_name": "Hstar" } ]
[ -132.22074292 ]
[]
[]
[]
[]
72
-0.773031
-127.952016
-3.495696
-132.220743
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.364441
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.48902, 0, 10 ], [ 1.24451, 2.15555, 10 ], [ 3.73352, 2.15555, 10 ], [ 1.24451, 0.71852, 12.03227 ], [ 3.73352, 0.71852, 12.03227 ], [ 2.48902, 2.87407, 12.03227 ], [ 4.97803, 2.87407, 12.03227 ], [ 4.97774, 1.435, 14.09456 ], [ 2.48872, 1.435, 14.09456 ], [ 6.22225, 3.59055, 14.09456 ], [ 3.73323, 3.59055, 14.09456 ], [ 2.48873, 4.30788, 16.13424 ], [ 4.97775, 4.30788, 16.13424 ], [ 1.24423, 2.15233, 16.13424 ], [ 3.73324, 2.15233, 16.13424 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ni16", "chemical_formula_reduced": "Ni", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2MQ==", "lattice_vectors": [ [ 4.97803174, 0, 0 ], [ 2.48901587, 4.311101947, 0 ], [ 0, 0, 26.096818843 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni" ], "system_name": "star" } ]
[ -74.68039728 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.48902, 0, 10 ], [ 1.24451, 2.15555, 10 ], [ 3.73352, 2.15555, 10 ], [ 1.24451, 0.71852, 12.03227 ], [ 3.73352, 0.71852, 12.03227 ], [ 2.48902, 2.87407, 12.03227 ], [ 4.97803, 2.87407, 12.03227 ], [ 4.97802, 1.43639, 14.08893 ], [ 2.4889, 1.43639, 14.08893 ], [ 6.22247, 3.59194, 14.11408 ], [ 3.73346, 3.59203, 14.08893 ], [ -0.00677, -0.00492, 16.15997 ], [ 2.49555, -0.00492, 16.15998 ], [ 1.2444, 2.16209, 16.16 ], [ 3.73341, 2.15448, 16.11738 ], [ 1.24437, 0.71721, 17.08153 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HNi16", "chemical_formula_reduced": "HNi16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2Mw==", "lattice_vectors": [ [ 4.97803174, 0, 0 ], [ 2.48901587, 4.311101947, 0 ], [ 0, 0, 26.096818843 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "H" ], "system_name": "Hstar" } ]
[ -78.54053346 ]
[]
[]
[]
[]
74
-0.364441
-74.680397
-3.495696
-78.540533
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.531364
[ 1, 1, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 6.32, 2.23446, 10 ], [ 3.16, 2.23446, 10 ], [ 4.74, 0, 10 ], [ 1.58, 0, 10 ], [ 0, 0, 12.23446 ], [ 3.16, 0, 12.23446 ], [ 1.58, 2.23446, 12.23446 ], [ 4.74, 2.23446, 12.23446 ], [ 6.31966, 2.23453, 14.509 ], [ 3.15966, 2.23453, 14.509 ], [ 4.73966, 0.00007, 14.509 ], [ 1.57966, 0.00007, 14.509 ], [ 6.31958, 0.00006, 16.69462 ], [ 3.15958, 0.00006, 16.69462 ], [ 7.89958, 2.23452, 16.69462 ], [ 4.73958, 2.23452, 16.69462 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "W16", "chemical_formula_reduced": "W", "dimension_types": [ 1, 1, 0 ], "elements": [ "W" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIwMg==", "lattice_vectors": [ [ 6.32, 0, 0 ], [ 3.16, 4.468914857, 0 ], [ 0, 0, 26.703372286 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W" ], "system_name": "star" } ]
[ -188.39664124 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.32, 2.23446, 10 ], [ 3.16, 2.23446, 10 ], [ 4.74, 0, 10 ], [ 1.58, 0, 10 ], [ 0, 0, 12.23446 ], [ 3.16, 0, 12.23446 ], [ 1.58, 2.23446, 12.23446 ], [ 4.74, 2.23446, 12.23446 ], [ 6.32117, 2.23426, 14.50974 ], [ 3.15879, 2.23426, 14.50974 ], [ 4.73998, -0.00857, 14.50623 ], [ 1.57998, -0.00016, 14.51026 ], [ -0.01447, -0.02434, 16.714 ], [ 3.1744, -0.02433, 16.714 ], [ 1.57996, 2.249, 16.7096 ], [ 4.73997, 2.21828, 16.68499 ], [ 1.57994, 0.6618, 17.80512 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HW16", "chemical_formula_reduced": "HW16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "W" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4Nw==", "lattice_vectors": [ [ 6.32, 0, 0 ], [ 3.16, 4.468914857, 0 ], [ 0, 0, 26.703372286 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "H" ], "system_name": "Hstar" } ]
[ -192.42370133 ]
[]
[]
[]
[]
75
-0.531364
-188.396641
-3.495696
-192.423701
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.555055
[ 1, 1, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 6.3, 2.22739, 10 ], [ 3.15, 2.22739, 10 ], [ 4.725, 0, 10 ], [ 1.575, 0, 10 ], [ 0, 0, 12.22739 ], [ 3.15, 0, 12.22739 ], [ 1.575, 2.22739, 12.22739 ], [ 4.725, 2.22739, 12.22739 ], [ 6.30132, 2.22698, 14.48627 ], [ 3.15132, 2.22698, 14.48627 ], [ 7.87632, 4.45437, 14.48627 ], [ 4.72632, 4.45437, 14.48627 ], [ 3.15274, 4.4535, 16.63271 ], [ 6.30274, 4.4535, 16.63271 ], [ 1.57774, 2.22611, 16.63271 ], [ 4.72774, 2.22611, 16.63271 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Mo16", "chemical_formula_reduced": "Mo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIxOA==", "lattice_vectors": [ [ 6.3, 0, 0 ], [ 3.15, 4.454772721, 0 ], [ 0, 0, 26.682159082 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo" ], "system_name": "star" } ]
[ -156.59954953 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.3, 2.22739, 10 ], [ 3.15, 2.22739, 10 ], [ 4.725, 0, 10 ], [ 1.575, 0, 10 ], [ 0, 0, 12.22739 ], [ 3.15, 0, 12.22739 ], [ 1.575, 2.22739, 12.22739 ], [ 4.725, 2.22739, 12.22739 ], [ 6.3031, 2.22654, 14.49055 ], [ 3.14732, 2.22654, 14.49054 ], [ 7.87521, 4.44494, 14.47155 ], [ 1.57521, 0.00133, 14.48688 ], [ 3.14748, 4.4252, 16.65884 ], [ 6.30347, 4.42518, 16.65886 ], [ 1.57546, 2.26477, 16.65804 ], [ 4.72545, 2.20291, 16.61899 ], [ 1.57559, 0.66027, 17.76403 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HMo16", "chemical_formula_reduced": "HMo16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2Nw==", "lattice_vectors": [ [ 6.3, 0, 0 ], [ 3.15, 4.454772721, 0 ], [ 0, 0, 26.682159082 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "H" ], "system_name": "Hstar" } ]
[ -160.65029996 ]
[]
[]
[]
[]
77
-0.555055
-156.59955
-3.495696
-160.6503
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.918779
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 6.62, 1.91103, 10 ], [ 3.31, 1.91103, 10 ], [ 8.275, 4.77757, 10 ], [ 4.965, 4.77757, 10 ], [ 0, 0, 12.63807 ], [ 3.31, 0, 12.63807 ], [ 1.655, 2.86654, 12.63807 ], [ 4.965, 2.86654, 12.63807 ], [ 6.62308, 1.91432, 15.32863 ], [ 3.31308, 1.91432, 15.32863 ], [ 8.27808, 4.78086, 15.32863 ], [ 4.96808, 4.78086, 15.32863 ], [ 0.00431, 0.00452, 17.90393 ], [ 3.31431, 0.00452, 17.90393 ], [ 1.65931, 2.87106, 17.90393 ], [ 4.96931, 2.87106, 17.90393 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Sc16", "chemical_formula_reduced": "Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Sc" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0MA==", "lattice_vectors": [ [ 6.62, 0, 0 ], [ 3.31, 5.733088173, 0 ], [ 0, 0, 27.91421 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc" ], "system_name": "star" } ]
[ -89.41789886 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.62, 1.91103, 10 ], [ 3.31, 1.91103, 10 ], [ 8.275, 4.77757, 10 ], [ 4.965, 4.77757, 10 ], [ 0, 0, 12.63807 ], [ 3.31, 0, 12.63807 ], [ 1.655, 2.86654, 12.63807 ], [ 4.965, 2.86654, 12.63807 ], [ 6.62088, 1.91099, 15.32716 ], [ 3.31086, 1.91193, 15.28946 ], [ 8.27674, 4.779, 15.32736 ], [ 4.96504, 4.77899, 15.32722 ], [ 0.00138, 0.00145, 17.82216 ], [ 3.31135, 0.07962, 17.93855 ], [ 1.72401, 2.82891, 17.93847 ], [ 4.89885, 2.82899, 17.93825 ], [ 3.31161, 1.91273, 19.00745 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HSc16", "chemical_formula_reduced": "HSc16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Sc" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzNQ==", "lattice_vectors": [ [ 6.62, 0, 0 ], [ 3.31, 5.733088173, 0 ], [ 0, 0, 27.91421 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "H" ], "system_name": "Hstar" } ]
[ -93.83237325 ]
[]
[]
[]
[]
80
-0.918779
-89.417899
-3.495696
-93.832373
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.29281
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.980368159855483, 1.980368159855483 ], [ 1.980368159855483, 0, 1.980368159855483 ], [ 1.980368159855483, 1.980368159855483, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Ti", "chemical_formula_reduced": "Pt3Ti", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ti" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxNg==", "lattice_vectors": [ [ 3.9607367197109373, 0, 0 ], [ 0, 3.9607367197109373, 0 ], [ 0, 0, 3.9607367197109373 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ti" ], "system_name": "bulk" } ]
[ -10303.33539002668 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 2.8006635018057238, 0, 9.999999292331042 ], [ 2.8006635018057238, 1.616963785572484, 12.286731430506096 ], [ 1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ -1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ 0, 1.616963785572484, 12.286731430506096 ], [ 2.9999997876993126e-7, 3.1915396741446287, 14.551194070257091 ], [ 1.363623303500605, 0.829675941286405, 14.551193770257113 ], [ 4.237704100110815, 0.8296754412864403, 14.551193570257128 ], [ 2.8006637018057097, 3.2339273711449823, 14.461371376613567 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt9Ti3", "chemical_formula_reduced": "Pt3Ti", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ti" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg3OA==", "lattice_vectors": [ [ 5.601326603611477, 0, 0 ], [ -2.8006638018057024, 4.850891656717431, 0 ], [ 0, 0, 24.57346326101216 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti" ], "system_name": "star" } ]
[ -30903.93788358415 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999425015728 ], [ 1.4003319009028512, 2.4254458283587157, 9.999999425015728 ], [ 2.8006633018057383, 0, 9.999999425015728 ], [ 4.200995202708589, 2.4254458283587157, 9.999999425015728 ], [ 5.60132693974545, 3.233927772761918, 12.28673163050608 ], [ 4.200995038842598, 0.8084819444032024, 12.28673163050608 ], [ 2.800663637939711, 3.233927772761918, 12.28673163050608 ], [ 1.4003317370368598, 0.8084819444032024, 12.28673163050608 ], [ 2.825902619035665, 1.63043853557101, 14.58102570497843 ], [ 4.169682562679128, 4.024432982108374, 14.459299408292967 ], [ 5.576554717059398, 1.602697571672532, 14.542456720598667 ], [ 7.02568767770533, 4.05751891068059, 14.580993489168094 ], [ 5.958956447280714, 5.057263499435143, 15.62520727721693 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPt9Ti3", "chemical_formula_reduced": "HPt9Ti3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ti" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIyNTM0Mg==", "lattice_vectors": [ [ 5.601326603611477, 0, 0 ], [ 2.8006638018057024, 4.850891656717431, 0 ], [ 0, 0, 24.57346326101216 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "H" ], "system_name": "Hstar" } ]
[ -30920.689561022016 ]
[]
[]
[]
[]
186
-0.29281
-30,903.937884
-16.458868
-30,920.689561
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.630291
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.890291866229903, 1.890291866229903, 0 ], [ 1.890291866229903, 0, 2.211464643501501 ], [ 0, 1.890291866229903, 2.211464643501501 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2V2", "chemical_formula_reduced": "AgV", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3NA==", "lattice_vectors": [ [ 3.780583732459806, 0, 0 ], [ 0, 3.780583732459806, 0 ], [ 0, 0, 4.4229296870029735 ] ], "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": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "V", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -12038.332185275995 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.673261010821603, 0, 9.999999292331042 ], [ 1.3366305054108014, 2.583997917138476, 9.999999292331042 ], [ -1.3366305054108014, 2.583997917138476, 9.999999292331042 ], [ 2.673261010821603, 1.3828038021432607, 12.287831830428223 ], [ 0, 1.3828038021432607, 12.287831830428223 ], [ -1.3366305054108014, 3.966801719281736, 12.287831830428223 ], [ 1.3366305054108014, 3.966801719281736, 12.287831830428223 ], [ 0.00021669998466481368, 2.495685423388077, 14.281970989309176 ], [ 2.6735030108044775, 2.4952054234220453, 14.282091189300669 ], [ 4.0082831163462265, 0.03604129744946908, 14.785004653711042 ], [ 1.3388744052520078, 0.036069697447459304, 14.784980953712719 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6V6", "chemical_formula_reduced": "AgV", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU4Mg==", "lattice_vectors": [ [ 5.346521621643235, 0, 0 ], [ -2.6732608108216174, 5.1679956342769655, 0 ], [ 0, 0, 24.575663260856476 ] ], "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": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "V", "Ag", "Ag", "V", "V", "Ag", "Ag", "V", "V", "Ag", "Ag" ], "system_name": "star" } ]
[ -36109.68717401139 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999113282419 ], [ -1.3366304054108087, 2.5839978171384828, 9.999999113282419 ], [ 1.3366304054108087, 2.5839978171384828, 9.999999113282419 ], [ 0, 5.1679956342769655, 9.999999113282419 ], [ 2.6732608108216174, 1.3828037856847895, 12.287831630428238 ], [ 1.3366304054108085, 3.9668016028232724, 12.287831630428238 ], [ -1.336630405410809, 3.9668016028232724, 12.287831630428238 ], [ 0, 1.3828037856847895, 12.287831630428238 ], [ -0.07085956025441753, 2.5264970801288835, 14.30113425469269 ], [ 1.3364839240846798, 0.12081392387706504, 14.711029751591793 ], [ 4.0146808976271755, -0.07286441799895496, 14.811746594915647 ], [ 2.745744427810564, 2.528020186634222, 14.299453230174324 ], [ -1.335779324712989, 1.9983810171249288, 15.508117944274922 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAg6V6", "chemical_formula_reduced": "Ag6HV6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "V" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3Njc5Mg==", "lattice_vectors": [ [ 5.346521621643235, 0, 0 ], [ -2.6732608108216174, 5.1679956342769655, 0 ], [ 0, 0, 24.575663260856476 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "Ag", "Ag", "V", "V", "Ag", "Ag", "V", "V", "Ag", "Ag", "V", "H" ], "system_name": "Hstar" } ]
[ -36126.776332746354 ]
[]
[]
[]
[]
187
-0.630291
-36,109.687174
-16.458868
-36,126.776333
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.809214
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.2834631384063906, 2.2834631384063906, 0 ], [ 2.2834631384063906, 0, 1.6172397855529526 ], [ 0, 2.2834631384063906, 1.6172397855529526 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Ta2", "chemical_formula_reduced": "MoTa", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3OA==", "lattice_vectors": [ [ 4.566926676812753, 0, 0 ], [ 0, 4.566926676812753, 0 ], [ 0, 0, 3.234479771105891 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -7709.1874785447035 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.732898035834375, 2.637385413360408, 9.999999292331042 ], [ 2.7981383019844244, 0, 9.999999292331042 ], [ 0.9347598338499435, 2.637385413360408, 9.999999292331042 ], [ 5.5962765039688565, 3.953908720194134, 12.285293230607872 ], [ 1.863378468134481, 1.3165233068337256, 12.285293230607872 ], [ 2.7981383019844244, 3.953908720194134, 12.285293230607872 ], [ 4.661516670118912, 1.3165233068337256, 12.285293230607872 ], [ 3.728271736161764, 2.634115013591844, 14.543004170836666 ], [ 7.4611661719963935, 5.271502026952139, 14.543004770836623 ], [ 6.526551238136196, 2.634215213584753, 14.499469973917446 ], [ 4.6631782700013265, 5.271608626944595, 14.49946977391746 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Ta6", "chemical_formula_reduced": "MoTa", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5MA==", "lattice_vectors": [ [ 5.596276603968849, 0, 0 ], [ 1.869519867699873, 5.274770626720831, 0 ], [ 0, 0, 24.57058626121576 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ta", "Ta", "Mo", "Mo", "Ta", "Ta", "Mo", "Mo", "Ta", "Ta" ], "system_name": "star" } ]
[ -23116.575973958683 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999217321479 ], [ 0.9347599338499365, 2.6373853133604155, 9.999999217321479 ], [ 2.7981383019844244, 0, 9.999999217321479 ], [ 3.732898235834361, 2.6373853133604155, 9.999999217321479 ], [ 5.5962767836496905, 3.9539085360034125, 12.28529313060788 ], [ 4.661516849799754, 1.3165232226429968, 12.28529313060788 ], [ 2.7981384816652666, 3.9539085360034125, 12.28529313060788 ], [ 1.8633785478153302, 1.3165232226429968, 12.28529313060788 ], [ 3.7285314526507074, 2.6344159023351854, 14.543055407141551 ], [ 4.656293605867468, 5.248842359835919, 14.522893152614394 ], [ 6.502661479024282, 2.6352655201895727, 14.522788334493402 ], [ 7.439464207551923, 5.256136692442033, 14.527107278434638 ], [ 2.3816341580421088, 1.6828993327112922, 15.61030602103645 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Ta6", "chemical_formula_reduced": "HMo6Ta6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Ta" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NjkyNA==", "lattice_vectors": [ [ 5.596276603968849, 0, 0 ], [ 1.869519867699873, 5.274770626720831, 0 ], [ 0, 0, 24.57058626121576 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Ta", "Ta", "Mo", "Mo", "Ta", "Ta", "Mo", "Mo", "Ta", "Ta", "Mo", "H" ], "system_name": "Hstar" } ]
[ -23133.84405584203 ]
[]
[]
[]
[]
189
-0.809214
-23,116.575974
-16.458868
-23,133.844056
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.095781
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.173780446168295, 2.173780446168295 ], [ 2.173780446168295, 0, 2.173780446168295 ], [ 2.173780446168295, 2.173780446168295, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuSc3", "chemical_formula_reduced": "CuSc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Sc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc2OA==", "lattice_vectors": [ [ 4.347560692336604, 0, 0 ], [ 0, 4.347560692336604, 0 ], [ 0, 0, 4.347560692336604 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Cu" ], "system_name": "bulk" } ]
[ -9380.55915332833 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.5370948912245583, 2.662326411595411, 9.999999292331042 ], [ 1.5370948912245583, 2.662326411595411, 9.999999292331042 ], [ 3.0741896824491235, 0, 9.999999292331042 ], [ 3.0741896824491235, 1.7748842743969406, 12.510064714701493 ], [ 1.5370948912245583, 4.437210685992351, 12.510064714701493 ], [ -1.5370948912245583, 4.437210685992351, 12.510064714701493 ], [ 0, 1.7748842743969406, 12.510064714701493 ], [ 0.000009899999299407731, 3.5208372508412595, 15.024038836795334 ], [ 1.5120373929977997, 0.9019001361753226, 15.024036436795503 ], [ 4.636340571900547, 0.9019010361752589, 15.024044236794952 ], [ 3.0741790824498736, 3.5497949487920133, 14.715696458615767 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Sc9", "chemical_formula_reduced": "CuSc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Sc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM1Nw==", "lattice_vectors": [ [ 6.148379564898233, 0, 0 ], [ -3.0741897824491167, 5.324652623190835, 0 ], [ 0, 0, 25.020129229402997 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Cu", "Sc", "Sc", "Sc", "Cu", "Sc", "Sc", "Sc", "Cu" ], "system_name": "star" } ]
[ -28136.9312031994 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.5370948912245583, 2.662326411595411, 9.999999292331042 ], [ 1.5370948912245583, 2.662326411595411, 9.999999292331042 ], [ 3.0741896824491235, 0, 9.999999292331042 ], [ 3.0741896824491235, 1.7748842743969406, 12.510064714701493 ], [ 1.5370948912245583, 4.437210685992351, 12.510064714701493 ], [ -1.5370948912245583, 4.437210685992351, 12.510064714701493 ], [ 0, 1.7748842743969406, 12.510064714701493 ], [ -0.00011939999155043265, 3.5254853505123283, 15.049772634974232 ], [ 1.5160549927134868, 0.8990394363777654, 15.049782634973527 ], [ 4.632269172188667, 0.8994376363495861, 15.049946534961926 ], [ 3.075046482388491, 3.5506293487329654, 14.790046353354258 ], [ 3.0742325824460877, 3.5498324487893593, 16.383569840585537 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCu3Sc9", "chemical_formula_reduced": "Cu3HSc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Sc" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNjA1MA==", "lattice_vectors": [ [ 6.148379564898233, 0, 0 ], [ -3.0741897824491167, 5.324652623190835, 0 ], [ 0, 0, 25.020129229402997 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Cu", "Sc", "Sc", "Sc", "Cu", "Sc", "Sc", "Sc", "Cu", "H" ], "system_name": "Hstar" } ]
[ -28153.294289286318 ]
[]
[]
[]
[]
190
0.095781
-28,136.931203
-16.458868
-28,153.294289
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.213723
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.127086349472691, 2.127086349472691, 0 ], [ 2.127086349472691, 0, 1.4987173939404148 ], [ 0, 2.127086349472691, 1.4987173939404148 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn2Ru2", "chemical_formula_reduced": "MnRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk4NQ==", "lattice_vectors": [ [ 4.254172698945382, 0, 0 ], [ 0, 4.254172698945382, 0 ], [ 0, 0, 2.9974347878808296 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -11083.3856247026 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.4652198547771302, 2.4546728262904116, 9.999999292331042 ], [ 2.60202351586286, 0, 9.999999292331042 ], [ 0.8631963389142703, 2.4546728262904116, 9.999999292331042 ], [ 5.204047131725712, 3.686413439123946, 12.123259442074502 ], [ 1.7388272769485824, 1.2317406128335342, 12.123259442074502 ], [ 2.60202351586286, 3.686413439123946, 12.123259442074502 ], [ 4.340850792811443, 1.2317406128335342, 12.123259442074502 ], [ 3.476544953975688, 2.4626952257226913, 14.328167386039999 ], [ 0.011364499195769612, 0.008050299430305259, 14.328162486040346 ], [ 0.8746945381005784, 2.4628446257121186, 14.099113102249461 ], [ 2.6135470150473776, 0.008136299424219307, 14.099113202249455 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn6Ru6", "chemical_formula_reduced": "MnRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQxOA==", "lattice_vectors": [ [ 5.204046631725748, 0, 0 ], [ 1.7263928778285265, 4.909345652580823, 0 ], [ 0, 0, 24.246519284148977 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru" ], "system_name": "star" } ]
[ -33242.72288635163 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999416289503 ], [ 0.8631964389142632, 2.4546728262904116, 9.999999416289503 ], [ 2.602023315862874, 0, 9.999999416289503 ], [ 3.465219754777137, 2.4546728262904116, 9.999999416289503 ], [ 5.204046971032364, 3.686413442876622, 12.123259642074489 ], [ 4.340850532118101, 1.23174061658621, 12.123259642074489 ], [ 2.60202365516949, 3.686413442876622, 12.123259642074489 ], [ 1.7388272162552267, 1.23174061658621, 12.123259642074489 ], [ 3.4889123095681196, 2.4904683578844566, 14.356249673066625 ], [ 2.6088734122966217, 0.005040572461874309, 14.11782855717654 ], [ 0.9039397630190894, 2.483495516067183, 14.068968668771474 ], [ 0.041696467134030246, 0.010309998980689326, 14.356252315937228 ], [ 3.71252535170232, 0.7865877663729636, 15.279950842387157 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMn6Ru6", "chemical_formula_reduced": "HMn6Ru6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MTk2OQ==", "lattice_vectors": [ [ 5.204046631725748, 0, 0 ], [ 1.7263928778285265, 4.909345652580823, 0 ], [ 0, 0, 24.246519284148977 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "H" ], "system_name": "Hstar" } ]
[ -33259.39547662343 ]
[]
[]
[]
[]
194
-0.213723
-33,242.722886
-16.458868
-33,259.395477
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.176323
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9325280632409783, 1.9325280632409783, 0 ], [ 1.9325280632409783, 0, 2.001926458329869 ], [ 0, 1.9325280632409783, 2.001926458329869 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga2Re2", "chemical_formula_reduced": "GaRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3Ng==", "lattice_vectors": [ [ 3.8650557264819847, 0, 0 ], [ 0, 3.8650557264819847, 0 ], [ 0, 0, 4.003852716659752 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Re", "Re" ], "system_name": "bulk" } ]
[ -16564.714914555698 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7330549065901746, 0, 9.999999292331042 ], [ 1.3665275032950837, 2.4238972284683054, 9.999999292331042 ], [ -1.3665275032950837, 2.4238972284683054, 9.999999292331042 ], [ 2.7330549065901746, 1.5408221909607889, 12.257311032588085 ], [ 0, 1.5408221909607889, 12.257311032588085 ], [ -1.3665275032950837, 3.9647194194290942, 12.257311032588085 ], [ 1.3665275032950837, 3.9647194194290942, 12.257311032588085 ], [ -0.0014812998951729973, 2.8456449986225225, 14.767083254979285 ], [ 2.7316088066925106, 2.845547898629394, 14.767013854984196 ], [ 4.098121409988649, 0.3729754736056817, 14.358454583896668 ], [ 1.365009603402501, 0.3730027736037497, 14.358481283894779 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga6Re6", "chemical_formula_reduced": "GaRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU4Ng==", "lattice_vectors": [ [ 5.466109613180363, 0, 0 ], [ -2.7330548065901814, 4.847794656936596, 0 ], [ 0, 0, 24.51462226517616 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Re", "Re", "Ga", "Ga", "Re", "Re", "Ga", "Ga", "Re", "Re" ], "system_name": "star" } ]
[ -49690.97884310255 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999394737628 ], [ -1.3665274032950907, 2.423897328468298, 9.999999394737628 ], [ 1.3665274032950907, 2.423897328468298, 9.999999394737628 ], [ 2.7330548065901814, 0, 9.999999394737628 ], [ 2.7330548065901814, 1.540822229635636, 12.25731113258808 ], [ 1.3665274032950907, 3.9647195581039343, 12.25731113258808 ], [ -1.366527403295091, 3.9647195581039343, 12.25731113258808 ], [ 0, 1.540822229635636, 12.25731113258808 ], [ -0.0010778074935269277, 2.8302657225729964, 14.676526702404974 ], [ 1.3613115103155633, 0.42400184965014315, 14.414107795595259 ], [ 4.10119973284284, 0.4245399015313219, 14.41377525474423 ], [ 2.733068269618159, 2.9534548650667927, 14.686125623384504 ], [ 2.7319335189277365, 0.42816312386673766, 15.685735478834395 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HGa6Re6", "chemical_formula_reduced": "Ga6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3Njg1Mg==", "lattice_vectors": [ [ 5.466109613180363, 0, 0 ], [ -2.7330548065901814, 4.847794656936596, 0 ], [ 0, 0, 24.51462226517616 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Re", "Re", "Ga", "Ga", "Re", "Re", "Ga", "Ga", "Re", "Re", "Ga", "H" ], "system_name": "Hstar" } ]
[ -49707.61403336808 ]
[]
[]
[]
[]
195
-0.176323
-49,690.978843
-16.458868
-49,707.614033
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.861169
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8965623657861592, 1.8965623657861592, 0 ], [ 1.8965623657861592, 0, 2.2959422375232834 ], [ 0, 1.8965623657861592, 2.2959422375232834 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2W2", "chemical_formula_reduced": "TiW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5OQ==", "lattice_vectors": [ [ 3.7931247315723184, 0, 0 ], [ 0, 3.7931247315723184, 0 ], [ 0, 0, 4.591884675046553 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "W", "W" ], "system_name": "bulk" } ]
[ -7629.887120537111 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.682177310190624, 0, 9.999999292331042 ], [ 1.3410886050953157, 2.6588956118381977, 9.999999292331042 ], [ -1.3410886050953157, 2.6588956118381977, 9.999999292331042 ], [ 2.682177310190624, 1.3528314042643141, 12.316013528433892 ], [ 0, 1.3528314042643141, 12.316013528433892 ], [ -1.3410886050953157, 4.011727016102513, 12.316013528433892 ], [ 1.3410886050953157, 4.011727016102513, 12.316013528433892 ], [ -0.00007129999495432033, 2.753178905166062, 14.708484559126132 ], [ 2.6821044101957834, 2.7531818051658563, 14.708479759126472 ], [ 4.023224715288856, 0.08649099387930041, 14.518477472572345 ], [ 1.3410454050983727, 0.08648659387961179, 14.518476672572401 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6W6", "chemical_formula_reduced": "TiW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk4Ng==", "lattice_vectors": [ [ 5.364354620381248, 0, 0 ], [ -2.6821768101906596, 5.317791623676367, 0 ], [ 0, 0, 24.63202725686777 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W" ], "system_name": "star" } ]
[ -22880.383081904773 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999335300249 ], [ -1.3410884050953298, 2.6588958118381836, 9.999999335300249 ], [ 1.3410889050952943, 2.6588958118381836, 9.999999335300249 ], [ 2.682177310190624, 0, 9.999999335300249 ], [ 2.6821774373892335, 1.3528315013228034, 12.316013628433884 ], [ 1.3410890322939042, 4.0117273131609865, 12.316013628433884 ], [ -1.3410882778967195, 4.0117273131609865, 12.316013628433884 ], [ 1.2719860997822963e-7, 1.3528315013228034, 12.316013628433884 ], [ 0.003418306348051958, 2.7967767893268545, 14.695909212224134 ], [ 1.339965235693789, 0.08383683022095134, 14.491715494791105 ], [ 4.02216611337033, 0.10378992888381239, 14.581945812796558 ], [ 2.677430089822451, 2.796890723012391, 14.695786815680698 ], [ 4.022647302442952, 1.6844352245305396, 15.687926743209136 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6W6", "chemical_formula_reduced": "HTi6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4NTUxNw==", "lattice_vectors": [ [ 5.364354620381248, 0, 0 ], [ -2.6821768101906596, 5.317791623676367, 0 ], [ 0, 0, 24.63202725686777 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "H" ], "system_name": "Hstar" } ]
[ -22897.703118755446 ]
[]
[]
[]
[]
199
-0.861169
-22,880.383082
-16.458868
-22,897.703119
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.39385
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.54473161991723, 2.54473161991723, 0 ], [ 2.54473161991723, 0, 1.7914227732265622 ], [ 0, 2.54473161991723, 1.7914227732265622 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al2Y2", "chemical_formula_reduced": "AlY", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Y" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM5Mw==", "lattice_vectors": [ [ 5.089463639834432, 0, 0 ], [ 0, 5.089463639834432, 0 ], [ 0, 0, 3.5828457464531103 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Y", "Y" ], "system_name": "bulk" } ]
[ -2739.2785075768484 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.143285606792519, 2.936257992210122, 9.999999292331042 ], [ 3.112074479768134, 0, 9.999999292331042 ], [ 1.0312111270243844, 2.936257992210122, 9.999999292331042 ], [ 6.224148859536275, 4.410921287852771, 12.539089412647503 ], [ 2.080863252743757, 1.4746633956426416, 12.539089412647503 ], [ 3.112074479768134, 4.410921287852771, 12.539089412647503 ], [ 5.192937732511891, 1.4746633956426416, 12.539089412647503 ], [ 4.162924605402727, 2.950201391223391, 15.122666129815787 ], [ 0.01966569860831946, 0.013901099016262304, 15.122664329815914 ], [ 1.0479094258426978, 2.9480685913743225, 15.135140928932984 ], [ 3.128878978578932, 0.011901599157760713, 15.135136728933281 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al6Y6", "chemical_formula_reduced": "AlY", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Y" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE1Ng==", "lattice_vectors": [ [ 6.224148559536296, 0, 0 ], [ 2.0624218540487975, 5.872515584420272, 0 ], [ 0, 0, 25.078179225294978 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Y", "Y", "Al", "Al", "Y", "Y", "Al", "Al", "Y", "Y" ], "system_name": "star" } ]
[ -8212.415120100466 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999426327662 ], [ 1.0312109270243988, 2.936257792210136, 9.999999426327662 ], [ 3.112074279768148, 0, 9.999999426327662 ], [ 4.143285206792546, 2.936257792210136, 9.999999426327662 ], [ 6.224148301947728, 4.410921054023535, 12.539089612647489 ], [ 5.1929373749233285, 1.4746632618133992, 12.539089612647489 ], [ 3.1120740221795797, 4.410921054023535, 12.539089612647489 ], [ 2.0808630951551805, 1.4746632618133992, 12.539089612647489 ], [ 3.7816560867225624, 3.1737322099722554, 15.241944522442601 ], [ 3.238332398698377, 0.08574323762450481, 15.096724736331733 ], [ 0.700327421923048, 2.697735594344929, 15.159221665528223 ], [ 0.10831296096566342, -0.4257248637516788, 15.244810657389902 ], [ 5.083608702164631, 1.413172679655337, 14.78591606506691 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAl6Y6", "chemical_formula_reduced": "Al6HY6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Y" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4ODcyOQ==", "lattice_vectors": [ [ 6.224148559536296, 0, 0 ], [ 2.0624218540487975, 5.872515584420272, 0 ], [ 0, 0, 25.078179225294978 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "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": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Y", "Y", "Al", "Al", "Y", "Y", "Al", "Al", "Y", "Y", "Al", "H" ], "system_name": "Hstar" } ]
[ -8229.26783721622 ]
[]
[]
[]
[]
200
-0.39385
-8,212.41512
-16.458868
-8,229.267837
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.62529
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.54473161991723, 2.54473161991723, 0 ], [ 2.54473161991723, 0, 1.7914227732265622 ], [ 0, 2.54473161991723, 1.7914227732265622 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al2Y2", "chemical_formula_reduced": "AlY", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Y" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM5Mw==", "lattice_vectors": [ [ 5.089463639834432, 0, 0 ], [ 0, 5.089463639834432, 0 ], [ 0, 0, 3.5828457464531103 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Y", "Y" ], "system_name": "bulk" } ]
[ -2739.2785075768484 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.143285606792519, 2.936257992210122, 9.999999292331042 ], [ 3.112074479768134, 0, 9.999999292331042 ], [ 1.0312111270243844, 2.936257992210122, 9.999999292331042 ], [ 6.224148859536275, 4.410921287852771, 12.539089412647503 ], [ 2.080863252743757, 1.4746633956426416, 12.539089412647503 ], [ 3.112074479768134, 4.410921287852771, 12.539089412647503 ], [ 5.192937732511891, 1.4746633956426416, 12.539089412647503 ], [ 4.162924605402727, 2.950201391223391, 15.122666129815787 ], [ 0.01966569860831946, 0.013901099016262304, 15.122664329815914 ], [ 1.0479094258426978, 2.9480685913743225, 15.135140928932984 ], [ 3.128878978578932, 0.011901599157760713, 15.135136728933281 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al6Y6", "chemical_formula_reduced": "AlY", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Y" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE1Ng==", "lattice_vectors": [ [ 6.224148559536296, 0, 0 ], [ 2.0624218540487975, 5.872515584420272, 0 ], [ 0, 0, 25.078179225294978 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Y", "Y", "Al", "Al", "Y", "Y", "Al", "Al", "Y", "Y" ], "system_name": "star" } ]
[ -8212.415120100466 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.143285606792519, 2.936257992210122, 9.999999292331042 ], [ 3.112074479768134, 0, 9.999999292331042 ], [ 1.0312111270243844, 2.936257992210122, 9.999999292331042 ], [ 6.224148859536275, 4.410921287852771, 12.539089412647503 ], [ 2.080863252743757, 1.4746633956426416, 12.539089412647503 ], [ 3.112074479768134, 4.410921287852771, 12.539089412647503 ], [ 5.192937732511891, 1.4746633956426416, 12.539089412647503 ], [ 4.163636705352334, 2.9488816913167817, 15.007369737974955 ], [ 0.01857979868516523, 0.015178898925836366, 15.007368237975061 ], [ 1.0510460256207301, 2.9504629912048785, 15.430276308047167 ], [ 3.129233278553859, 0.01232559912775555, 15.154919727533299 ], [ 1.04916322575397, 2.948987191309316, 17.422260967080586 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAl6Y6", "chemical_formula_reduced": "Al6HY6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Y" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NDcwMg==", "lattice_vectors": [ [ 6.224148559536296, 0, 0 ], [ 2.0624218540487975, 5.872515584420272, 0 ], [ 0, 0, 25.078179225294978 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "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": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Y", "Y", "Al", "Al", "Y", "Y", "Al", "Al", "Y", "Y", "H" ], "system_name": "Hstar" } ]
[ -8228.248697555775 ]
[]
[]
[]
[]
201
0.62529
-8,212.41512
-16.458868
-8,228.248698
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.997302
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.14772044801248, 2.14772044801248 ], [ 2.14772044801248, 0, 2.14772044801248 ], [ 2.14772044801248, 2.14772044801248, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cd3Pd", "chemical_formula_reduced": "Cd3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4Ng==", "lattice_vectors": [ [ 4.295440696024975, 0, 0 ], [ 0, 4.295440696024975, 0 ], [ 0, 0, 4.295440696024975 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Pd" ], "system_name": "bulk" } ]
[ -7458.187769924262 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.518667692528594, 2.630409613854064, 9.999999292331042 ], [ 1.518667692528594, 2.630409613854064, 9.999999292331042 ], [ 3.037335385057188, 0, 9.999999292331042 ], [ 3.037335385057188, 1.7536063759027116, 12.479973316830966 ], [ 1.518667692528594, 4.384015989756775, 12.479973316830966 ], [ -1.518667692528594, 4.384015989756775, 12.479973316830966 ], [ 0, 1.7536063759027116, 12.479973316830966 ], [ -0.0000070999994975550395, 3.4924891528473667, 15.170337426442236 ], [ 1.505903193431898, 0.8842097374272173, 15.170431026435612 ], [ 4.568769376682351, 0.8842043374275994, 15.170414826436758 ], [ 3.0373404850568275, 3.507211251805529, 14.740272056876629 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cd9Pd3", "chemical_formula_reduced": "Cd3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyMA==", "lattice_vectors": [ [ 6.074670570114391, 0, 0 ], [ -3.03733578505716, 5.260819627708099, 0 ], [ 0, 0, 24.959946233661963 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Pd", "Cd", "Cd", "Cd", "Pd", "Cd", "Cd", "Cd", "Pd" ], "system_name": "star" } ]
[ -22371.573669994843 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.518667692528594, 2.630409613854064, 9.999999292331042 ], [ 1.518667692528594, 2.630409613854064, 9.999999292331042 ], [ 3.037335385057188, 0, 9.999999292331042 ], [ 3.037335385057188, 1.7536063759027116, 12.479973316830966 ], [ 1.518667692528594, 4.384015989756775, 12.479973316830966 ], [ -1.518667692528594, 4.384015989756775, 12.479973316830966 ], [ 0, 1.7536063759027116, 12.479973316830966 ], [ -0.00005449999614320418, 3.4760084540136544, 15.1615047270673 ], [ 1.5008448937898582, 0.869228838487369, 15.127865929447813 ], [ 4.57370997633272, 0.8693952384755934, 15.128314429416072 ], [ 3.0373142850586814, 3.48327745349925, 14.69878215981274 ], [ -0.00006959999507462405, 3.470833854379845, 16.928443802026496 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCd9Pd3", "chemical_formula_reduced": "Cd9HPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "H", "Pd" ], "elements_ratios": [ 0.6923076923076923, 0.07692307692307693, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNDA4OA==", "lattice_vectors": [ [ 6.074670570114391, 0, 0 ], [ -3.03733578505716, 5.260819627708099, 0 ], [ 0, 0, 24.959946233661963 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "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 } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Pd", "Cd", "Cd", "Cd", "Pd", "Cd", "Cd", "Cd", "Pd", "H" ], "system_name": "Hstar" } ]
[ -22387.03523599539 ]
[]
[]
[]
[]
202
0.997302
-22,371.57367
-16.458868
-22,387.035236
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.18993
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.980368159855483, 1.980368159855483 ], [ 1.980368159855483, 0, 1.980368159855483 ], [ 1.980368159855483, 1.980368159855483, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Ti", "chemical_formula_reduced": "Pt3Ti", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ti" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxNg==", "lattice_vectors": [ [ 3.9607367197109373, 0, 0 ], [ 0, 3.9607367197109373, 0 ], [ 0, 0, 3.9607367197109373 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ti" ], "system_name": "bulk" } ]
[ -10303.33539002668 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 2.8006635018057238, 0, 9.999999292331042 ], [ 2.8006635018057238, 1.616963785572484, 12.286731430506096 ], [ 1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ -1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ 0, 1.616963785572484, 12.286731430506096 ], [ 2.9999997876993126e-7, 3.1915396741446287, 14.551194070257091 ], [ 1.363623303500605, 0.829675941286405, 14.551193770257113 ], [ 4.237704100110815, 0.8296754412864403, 14.551193570257128 ], [ 2.8006637018057097, 3.2339273711449823, 14.461371376613567 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt9Ti3", "chemical_formula_reduced": "Pt3Ti", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ti" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg3OA==", "lattice_vectors": [ [ 5.601326603611477, 0, 0 ], [ -2.8006638018057024, 4.850891656717431, 0 ], [ 0, 0, 24.57346326101216 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti" ], "system_name": "star" } ]
[ -30903.93788358415 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 0, 4.850891456717446, 9.999999292331042 ], [ 2.8006635018057238, 1.616963785572484, 12.286731430506096 ], [ 1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ -1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ 0, 1.616963785572484, 12.286731430506096 ], [ 2.9999997876993126e-7, 3.339493463674397, 14.642589963789288 ], [ 1.3603875037295925, 0.9038826360350272, 14.538019771189397 ], [ 4.240938699881911, 0.9038842360349139, 14.538020071189376 ], [ 2.8006625018057947, 3.2807449678318465, 14.472265375842632 ], [ 0.000001699999879696277, 3.118508079312848, 16.207341753056653 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPt9Ti3", "chemical_formula_reduced": "HPt9Ti3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ti" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNDM2MA==", "lattice_vectors": [ [ 5.601326603611477, 0, 0 ], [ -2.8006638018057024, 4.850891656717431, 0 ], [ 0, 0, 24.57346326101216 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "H" ], "system_name": "Hstar" } ]
[ -30920.586681310357 ]
[]
[]
[]
[]
203
-0.18993
-30,903.937884
-16.458868
-30,920.586681
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.166426
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9325280632409783, 1.9325280632409783, 0 ], [ 1.9325280632409783, 0, 2.001926458329869 ], [ 0, 1.9325280632409783, 2.001926458329869 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga2Re2", "chemical_formula_reduced": "GaRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3Ng==", "lattice_vectors": [ [ 3.8650557264819847, 0, 0 ], [ 0, 3.8650557264819847, 0 ], [ 0, 0, 4.003852716659752 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Re", "Re" ], "system_name": "bulk" } ]
[ -16564.714914555698 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7330549065901746, 0, 9.999999292331042 ], [ 1.3665275032950837, 2.4238972284683054, 9.999999292331042 ], [ -1.3665275032950837, 2.4238972284683054, 9.999999292331042 ], [ 2.7330549065901746, 1.5408221909607889, 12.257311032588085 ], [ 0, 1.5408221909607889, 12.257311032588085 ], [ -1.3665275032950837, 3.9647194194290942, 12.257311032588085 ], [ 1.3665275032950837, 3.9647194194290942, 12.257311032588085 ], [ -0.0014812998951729973, 2.8456449986225225, 14.767083254979285 ], [ 2.7316088066925106, 2.845547898629394, 14.767013854984196 ], [ 4.098121409988649, 0.3729754736056817, 14.358454583896668 ], [ 1.365009603402501, 0.3730027736037497, 14.358481283894779 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga6Re6", "chemical_formula_reduced": "GaRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU4Ng==", "lattice_vectors": [ [ 5.466109613180363, 0, 0 ], [ -2.7330548065901814, 4.847794656936596, 0 ], [ 0, 0, 24.51462226517616 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Re", "Re", "Ga", "Ga", "Re", "Re", "Ga", "Ga", "Re", "Re" ], "system_name": "star" } ]
[ -49690.97884310255 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999394737628 ], [ -1.3665274032950907, 2.423897328468298, 9.999999394737628 ], [ 1.3665274032950907, 2.423897328468298, 9.999999394737628 ], [ 2.7330548065901814, 0, 9.999999394737628 ], [ 2.7330548065901814, 1.540822229635636, 12.25731113258808 ], [ 1.3665274032950907, 3.9647195581039343, 12.25731113258808 ], [ -1.366527403295091, 3.9647195581039343, 12.25731113258808 ], [ 0, 1.540822229635636, 12.25731113258808 ], [ -0.0021064473310832277, 2.9612122769900546, 14.753760485629233 ], [ 1.3688280423693466, 0.5521191680840826, 14.586330763628755 ], [ 4.096771618313818, 0.4339905851069213, 14.297736589526998 ], [ 2.7377972169558507, 2.965860318268152, 14.752494648593949 ], [ 1.365585915109207, 0.32687328776132046, 16.251633127461236 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HGa6Re6", "chemical_formula_reduced": "Ga6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3Njg2Mg==", "lattice_vectors": [ [ 5.466109613180363, 0, 0 ], [ -2.7330548065901814, 4.847794656936596, 0 ], [ 0, 0, 24.51462226517616 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Re", "Re", "Ga", "Ga", "Re", "Re", "Ga", "Ga", "Re", "Re", "Ga", "H" ], "system_name": "Hstar" } ]
[ -49707.60413685989 ]
[]
[]
[]
[]
204
-0.166426
-49,690.978843
-16.458868
-49,707.604137
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.750986
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.008257957881808, 2.008257957881808, 0 ], [ 2.008257957881808, 0, 2.2176931430607296 ], [ 0, 2.008257957881808, 2.2176931430607296 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Ta2", "chemical_formula_reduced": "AgTa", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3OQ==", "lattice_vectors": [ [ 4.016515715763631, 0, 0 ], [ 0, 4.016515715763631, 0 ], [ 0, 0, 4.435386686121431 ] ], "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -11969.602875739973 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8400978990150736, 0, 9.999999292331042 ], [ 1.4200488995075402, 2.6334155136413457, 9.999999292331042 ], [ -1.4200488995075402, 2.6334155136413457, 9.999999292331042 ], [ 2.8400978990150736, 1.5315007916204353, 12.391789623071453 ], [ 0, 1.5315007916204353, 12.391789623071453 ], [ -1.4200488995075402, 4.164916305261781, 12.391789623071453 ], [ 1.4200488995075402, 4.164916305261781, 12.391789623071453 ], [ 4.999999646165521e-7, 3.0694150827870077, 14.863042548188542 ], [ 2.8400978990150736, 3.0694161827869295, 14.863043148188499 ], [ 4.260146698522621, 0.3939202721234832, 14.644543563651037 ], [ 1.420049499507498, 0.39392007212349733, 14.644543563651037 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Ta6", "chemical_formula_reduced": "AgTa", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Mg==", "lattice_vectors": [ [ 5.680195598030161, 0, 0 ], [ -2.8400977990150804, 5.26683062728272, 0 ], [ 0, 0, 24.783579246142907 ] ], "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta" ], "system_name": "star" } ]
[ -35901.79763267069 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999253749186 ], [ -1.4200488995075402, 2.63341531364136, 9.999999253749186 ], [ 1.4200488995075402, 2.63341531364136, 9.999999253749186 ], [ 2.8400977990150804, 0, 9.999999253749186 ], [ 2.840097801855179, 1.5315006547637862, 12.391789623071453 ], [ 1.4200489023476384, 4.164915968405146, 12.391789623071453 ], [ -1.4200488966674425, 4.164915968405146, 12.391789623071453 ], [ 2.8400977125642157e-9, 1.5315006547637862, 12.391789623071453 ], [ -0.00008987489484968414, 3.1244553581741967, 14.837023600083056 ], [ 1.3816893031914999, 0.41451317459066034, 14.66637648823595 ], [ 4.298323969080257, 0.41445362253675766, 14.666150759396178 ], [ 2.8400261745886866, 3.027533697859348, 14.835630118556363 ], [ 2.8400286880752392, 5.5907383302531635, 16.02105887551532 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAg6Ta6", "chemical_formula_reduced": "Ag6HTa6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ta" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3Njk2NA==", "lattice_vectors": [ [ 5.680195598030161, 0, 0 ], [ -2.8400977990150804, 5.26683062728272, 0 ], [ 0, 0, 24.783579246142907 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "Ag", "H" ], "system_name": "Hstar" } ]
[ -35919.00748654639 ]
[]
[]
[]
[]
206
-0.750986
-35,901.797633
-16.458868
-35,919.007487
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.83988
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3158533361142366, 2.3158533361142366, 0 ], [ 2.3158533361142366, 0, 1.6395817839718785 ], [ 0, 2.3158533361142366, 1.6395817839718785 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru2Zr2", "chemical_formula_reduced": "RuZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MA==", "lattice_vectors": [ [ 4.631706672228473, 0, 0 ], [ 0, 4.631706672228473, 0 ], [ 0, 0, 3.2791637679437433 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -8028.298545493662 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7848931321548434, 2.674668410722006, 9.999999292331042 ], [ 2.837499799198933, 0, 9.999999292331042 ], [ 0.94739333295591, 2.674668410722006, 9.999999292331042 ], [ 5.674999598397866, 4.010348916200036, 12.317284028343984 ], [ 1.8901064662430231, 1.3356805054780303, 12.317284028343984 ], [ 2.837499799198933, 4.010348916200036, 12.317284028343984 ], [ 4.727606265441956, 1.3356805054780303, 12.317284028343984 ], [ 3.78183963237093, 2.6725108108746927, 14.667127362052852 ], [ 7.566730964525901, 5.3471780215967835, 14.667126062052946 ], [ 6.618335431640913, 2.6718018109248662, 14.467587176173692 ], [ 4.728229365397862, 5.346468921646964, 14.467590276173475 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru6Zr6", "chemical_formula_reduced": "RuZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5NA==", "lattice_vectors": [ [ 5.674999598397866, 0, 0 ], [ 1.894786865911806, 5.349336621444026, 0 ], [ 0, 0, 24.634568256687952 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru" ], "system_name": "star" } ]
[ -24076.562817939517 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999371036157 ], [ 0.947393432955903, 2.674668310722013, 9.999999371036157 ], [ 2.837499799198933, 0, 9.999999371036157 ], [ 3.784893232154836, 2.674668310722013, 9.999999371036157 ], [ 5.67499976229361, 4.010348798906549, 12.317284128343976 ], [ 4.727606329337707, 1.3356804881845366, 12.317284128343976 ], [ 2.8374999630946767, 4.010348798906549, 12.317284128343976 ], [ 1.8901065301387736, 1.3356804881845366, 12.317284128343976 ], [ 3.782314779508574, 2.6781747313359934, 14.684007532629346 ], [ 4.65301079757122, 5.2934129392663944, 14.490330261380446 ], [ 6.607221997359879, 2.664026709551539, 14.444752984438859 ], [ 7.5722215328342415, 5.345762815236625, 14.683933604290006 ], [ 3.8185898636988354, 0.6934298951096215, 15.7274955973328 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HRu6Zr6", "chemical_formula_reduced": "HRu6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3Njk4NA==", "lattice_vectors": [ [ 5.674999598397866, 0, 0 ], [ 1.894786865911806, 5.349336621444026, 0 ], [ 0, 0, 24.634568256687952 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "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": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "Zr", "H" ], "system_name": "Hstar" } ]
[ -24093.861565555853 ]
[]
[]
[]
[]
209
-0.83988
-24,076.562818
-16.458868
-24,093.861566
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.320125
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.99753865864038, 1.99753865864038, 0 ], [ 1.99753865864038, 0, 1.9517367618816381 ], [ 0, 1.99753865864038, 1.9517367618816381 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Fe2", "chemical_formula_reduced": "AuFe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MQ==", "lattice_vectors": [ [ 3.9950777172807315, 0, 0 ], [ 0, 3.9950777172807315, 0 ], [ 0, 0, 3.903473723763262 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -10015.588536236848 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.156770405838241, 2.4369891275418323, 9.999999292331042 ], [ 2.7927518023656104, 0, 9.999999292331042 ], [ 1.3640186034726307, 2.4369891275418323, 9.999999292331042 ], [ 5.585503604731221, 3.2746122682658383, 12.28851483037989 ], [ 1.4287331988929795, 0.8376231407240063, 12.28851483037989 ], [ 2.7927518023656104, 3.2746122682658383, 12.28851483037989 ], [ 4.22148500125859, 0.8376231407240063, 12.28851483037989 ], [ 2.7481859055194007, 1.6111768859820053, 14.424793079202098 ], [ 6.90530001133332, 4.048369713509422, 14.425339779163412 ], [ 5.619329202337489, 1.657310982717238, 14.66894066192453 ], [ 4.190747203433808, 4.094037610277646, 14.668945361924198 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Fe6", "chemical_formula_reduced": "AuFe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Ng==", "lattice_vectors": [ [ 5.585503604731221, 0, 0 ], [ 2.72803680694529, 4.873978655083636, 0 ], [ 0, 0, 24.57702926075981 ] ], "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", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au" ], "system_name": "star" } ]
[ -30043.186482873465 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999138116 ], [ 1.364018403472645, 2.436989327541818, 9.999999138116 ], [ 2.7927518023656104, 0, 9.999999138116 ], [ 4.156770205838256, 2.436989327541818, 9.999999138116 ], [ 5.585503328680259, 3.2746125782524773, 12.288514630379906 ], [ 4.221484925207614, 0.8376232507106596, 12.288514630379906 ], [ 2.7927515263146487, 3.2746125782524773, 12.288514630379906 ], [ 1.428733122842004, 0.8376232507106596, 12.288514630379906 ], [ 2.760470361632372, 1.6171945399918666, 14.447114323887503 ], [ 4.168177688534831, 4.057021107988382, 14.702470763873116 ], [ 5.576376550537698, 1.6558627126799448, 14.702365131801352 ], [ 6.878305614902901, 4.0331280068009185, 14.38977080598383 ], [ 1.664398535034719, 0.9768286138999974, 15.590302059896532 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAu6Fe6", "chemical_formula_reduced": "Au6Fe6H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe", "H" ], "elements_ratios": [ 0.46153846153846156, 0.46153846153846156, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1NTQwNQ==", "lattice_vectors": [ [ 5.585503604731221, 0, 0 ], [ 2.72803680694529, 4.873978655083636, 0 ], [ 0, 0, 24.57702926075981 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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 } ], "species_at_sites": [ "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "H" ], "system_name": "Hstar" } ]
[ -30059.325225386387 ]
[]
[]
[]
[]
214
0.320125
-30,043.186483
-16.458868
-30,059.325225
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.131936
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.99753865864038, 1.99753865864038, 0 ], [ 1.99753865864038, 0, 1.9517367618816381 ], [ 0, 1.99753865864038, 1.9517367618816381 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Fe2", "chemical_formula_reduced": "AuFe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MQ==", "lattice_vectors": [ [ 3.9950777172807315, 0, 0 ], [ 0, 3.9950777172807315, 0 ], [ 0, 0, 3.903473723763262 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -10015.588536236848 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.156770405838241, 2.4369891275418323, 9.999999292331042 ], [ 2.7927518023656104, 0, 9.999999292331042 ], [ 1.3640186034726307, 2.4369891275418323, 9.999999292331042 ], [ 5.585503604731221, 3.2746122682658383, 12.28851483037989 ], [ 1.4287331988929795, 0.8376231407240063, 12.28851483037989 ], [ 2.7927518023656104, 3.2746122682658383, 12.28851483037989 ], [ 4.22148500125859, 0.8376231407240063, 12.28851483037989 ], [ 2.7481859055194007, 1.6111768859820053, 14.424793079202098 ], [ 6.90530001133332, 4.048369713509422, 14.425339779163412 ], [ 5.619329202337489, 1.657310982717238, 14.66894066192453 ], [ 4.190747203433808, 4.094037610277646, 14.668945361924198 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Fe6", "chemical_formula_reduced": "AuFe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Ng==", "lattice_vectors": [ [ 5.585503604731221, 0, 0 ], [ 2.72803680694529, 4.873978655083636, 0 ], [ 0, 0, 24.57702926075981 ] ], "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", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au" ], "system_name": "star" } ]
[ -30043.186482873465 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999138116 ], [ 1.364018403472645, 2.436989327541818, 9.999999138116 ], [ 2.7927518023656104, 0, 9.999999138116 ], [ 4.156770205838256, 2.436989327541818, 9.999999138116 ], [ 5.585503328680259, 3.2746125782524773, 12.288514630379906 ], [ 4.221484925207614, 0.8376232507106596, 12.288514630379906 ], [ 2.7927515263146487, 3.2746125782524773, 12.288514630379906 ], [ 1.428733122842004, 0.8376232507106596, 12.288514630379906 ], [ 2.8357613117553644, 1.5213779489113937, 14.48075015120943 ], [ 4.1297924465901845, 4.060569837225212, 14.652088517468346 ], [ 5.757528413346272, 1.7363529560300408, 14.628788387762828 ], [ 6.870395665951728, 4.169665890212116, 14.479625236003134 ], [ 3.9232356261905776, 0.662213189360797, 15.522619575631559 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAu6Fe6", "chemical_formula_reduced": "Au6Fe6H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe", "H" ], "elements_ratios": [ 0.46153846153846156, 0.46153846153846156, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzAxNA==", "lattice_vectors": [ [ 5.585503604731221, 0, 0 ], [ 2.72803680694529, 4.873978655083636, 0 ], [ 0, 0, 24.57702926075981 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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 } ], "species_at_sites": [ "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "H" ], "system_name": "Hstar" } ]
[ -30059.777286201752 ]
[]
[]
[]
[]
215
-0.131936
-30,043.186483
-16.458868
-30,059.777286
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.401171
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.14772044801248, 2.14772044801248 ], [ 2.14772044801248, 0, 2.14772044801248 ], [ 2.14772044801248, 2.14772044801248, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cd3Pd", "chemical_formula_reduced": "Cd3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4Ng==", "lattice_vectors": [ [ 4.295440696024975, 0, 0 ], [ 0, 4.295440696024975, 0 ], [ 0, 0, 4.295440696024975 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Pd" ], "system_name": "bulk" } ]
[ -7458.187769924262 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.518667692528594, 2.630409613854064, 9.999999292331042 ], [ 1.518667692528594, 2.630409613854064, 9.999999292331042 ], [ 3.037335385057188, 0, 9.999999292331042 ], [ 3.037335385057188, 1.7536063759027116, 12.479973316830966 ], [ 1.518667692528594, 4.384015989756775, 12.479973316830966 ], [ -1.518667692528594, 4.384015989756775, 12.479973316830966 ], [ 0, 1.7536063759027116, 12.479973316830966 ], [ -0.0000070999994975550395, 3.4924891528473667, 15.170337426442236 ], [ 1.505903193431898, 0.8842097374272173, 15.170431026435612 ], [ 4.568769376682351, 0.8842043374275994, 15.170414826436758 ], [ 3.0373404850568275, 3.507211251805529, 14.740272056876629 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cd9Pd3", "chemical_formula_reduced": "Cd3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyMA==", "lattice_vectors": [ [ 6.074670570114391, 0, 0 ], [ -3.03733578505716, 5.260819627708099, 0 ], [ 0, 0, 24.959946233661963 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Pd", "Cd", "Cd", "Cd", "Pd", "Cd", "Cd", "Cd", "Pd" ], "system_name": "star" } ]
[ -22371.573669994843 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.518667692528594, 2.630409613854064, 9.999999292331042 ], [ 1.518667692528594, 2.630409613854064, 9.999999292331042 ], [ 3.037335385057188, 0, 9.999999292331042 ], [ 3.037335385057188, 1.7536063759027116, 12.479973316830966 ], [ 1.518667692528594, 4.384015989756775, 12.479973316830966 ], [ -1.518667692528594, 4.384015989756775, 12.479973316830966 ], [ 0, 1.7536063759027116, 12.479973316830966 ], [ 0.00005599999603705384, 3.486904953242543, 15.108861330792708 ], [ 1.5011343937693713, 0.8869908372304074, 15.108672930806042 ], [ 4.573620476339053, 0.8870056372293601, 15.108746130800862 ], [ 3.037356485055695, 3.5072473518029743, 14.882823046788738 ], [ 3.037344485056544, 3.5072074518057983, 16.487798533209595 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCd9Pd3", "chemical_formula_reduced": "Cd9HPd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "H", "Pd" ], "elements_ratios": [ 0.6923076923076923, 0.07692307692307693, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNDA4Ng==", "lattice_vectors": [ [ 6.074670570114391, 0, 0 ], [ -3.03733578505716, 5.260819627708099, 0 ], [ 0, 0, 24.959946233661963 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "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 } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Pd", "Cd", "Cd", "Cd", "Pd", "Cd", "Cd", "Cd", "Pd", "H" ], "system_name": "Hstar" } ]
[ -22387.63136639417 ]
[]
[]
[]
[]
217
0.401171
-22,371.57367
-16.458868
-22,387.631366
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.734512
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.283026938437259, 2.283026938437259 ], [ 2.283026938437259, 0, 2.283026938437259 ], [ 2.283026938437259, 2.283026938437259, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "In3Sc", "chemical_formula_reduced": "In3Sc", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUwNA==", "lattice_vectors": [ [ 4.566053676874533, 0, 0 ], [ 0, 4.566053676874533, 0 ], [ 0, 0, 4.566053676874533 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "Sc" ], "system_name": "bulk" } ]
[ -6793.061905155222 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.6143437857578935, 2.796125502126864, 9.999999292331042 ], [ 1.6143437857578935, 2.796125502126864, 9.999999292331042 ], [ 3.22868767151578, 0, 9.999999292331042 ], [ 3.22868767151578, 1.864083668084576, 12.63621170577446 ], [ 1.6143437857578935, 4.66020917021144, 12.63621170577446 ], [ -1.6143437857578935, 4.66020917021144, 12.63621170577446 ], [ 0, 1.864083668084576, 12.63621170577446 ], [ 5.999999575398625e-7, 3.7334333357964935, 15.470932605170047 ], [ 1.6185181854624842, 0.92980813420036, 15.470912305171485 ], [ 4.838863357568637, 0.9298130342000132, 15.47092550517055 ], [ 3.2286868715158366, 3.7280076361804535, 15.095269331754572 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "In9Sc3", "chemical_formula_reduced": "In3Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg1Ng==", "lattice_vectors": [ [ 6.457375543031546, 0, 0 ], [ -3.228687771515773, 5.592250604253756, 0 ], [ 0, 0, 25.272423211548933 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "Sc", "In", "In", "In", "Sc", "In", "In", "In", "Sc" ], "system_name": "star" } ]
[ -20375.71992871593 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.6143437857578935, 2.796125502126864, 9.999999292331042 ], [ 1.6143437857578935, 2.796125502126864, 9.999999292331042 ], [ 3.22868767151578, 0, 9.999999292331042 ], [ 3.22868767151578, 1.864083668084576, 12.63621170577446 ], [ 1.6143437857578935, 4.66020917021144, 12.63621170577446 ], [ -1.6143437857578935, 4.66020917021144, 12.63621170577446 ], [ 0, 1.864083668084576, 12.63621170577446 ], [ -0.0000020999998513895185, 3.486940653240017, 15.607941895474324 ], [ 1.640899583878622, 0.762090446069221, 15.396669810425395 ], [ 4.8164573591542394, 0.7620672460708628, 15.396672310425217 ], [ 3.2286746715167, 3.6023662450717056, 15.073142733320404 ], [ 0.000014499998973880012, 3.5338738499186997, 17.398259868779068 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HIn9Sc3", "chemical_formula_reduced": "HIn9Sc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "In", "Sc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNDI3Mg==", "lattice_vectors": [ [ 6.457375543031546, 0, 0 ], [ -3.228687771515773, 5.592250604253756, 0 ], [ 0, 0, 25.272423211548933 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "Sc", "In", "In", "In", "Sc", "In", "In", "In", "Sc", "H" ], "system_name": "Hstar" } ]
[ -20391.444284574452 ]
[]
[]
[]
[]
218
0.734512
-20,375.719929
-16.458868
-20,391.444285
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.130516
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.127086349472691, 2.127086349472691, 0 ], [ 2.127086349472691, 0, 1.4987173939404148 ], [ 0, 2.127086349472691, 1.4987173939404148 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn2Ru2", "chemical_formula_reduced": "MnRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk4NQ==", "lattice_vectors": [ [ 4.254172698945382, 0, 0 ], [ 0, 4.254172698945382, 0 ], [ 0, 0, 2.9974347878808296 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -11083.3856247026 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.4652198547771302, 2.4546728262904116, 9.999999292331042 ], [ 2.60202351586286, 0, 9.999999292331042 ], [ 0.8631963389142703, 2.4546728262904116, 9.999999292331042 ], [ 5.204047131725712, 3.686413439123946, 12.123259442074502 ], [ 1.7388272769485824, 1.2317406128335342, 12.123259442074502 ], [ 2.60202351586286, 3.686413439123946, 12.123259442074502 ], [ 4.340850792811443, 1.2317406128335342, 12.123259442074502 ], [ 3.476544953975688, 2.4626952257226913, 14.328167386039999 ], [ 0.011364499195769612, 0.008050299430305259, 14.328162486040346 ], [ 0.8746945381005784, 2.4628446257121186, 14.099113102249461 ], [ 2.6135470150473776, 0.008136299424219307, 14.099113202249455 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn6Ru6", "chemical_formula_reduced": "MnRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQxOA==", "lattice_vectors": [ [ 5.204046631725748, 0, 0 ], [ 1.7263928778285265, 4.909345652580823, 0 ], [ 0, 0, 24.246519284148977 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru" ], "system_name": "star" } ]
[ -33242.72288635163 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999416289503 ], [ 0.8631964389142632, 2.4546728262904116, 9.999999416289503 ], [ 2.602023315862874, 0, 9.999999416289503 ], [ 3.465219754777137, 2.4546728262904116, 9.999999416289503 ], [ 5.204046971032364, 3.686413442876622, 12.123259642074489 ], [ 4.340850532118101, 1.23174061658621, 12.123259642074489 ], [ 2.60202365516949, 3.686413442876622, 12.123259642074489 ], [ 1.7388272162552267, 1.23174061658621, 12.123259642074489 ], [ 3.588093784668911, 2.54191578673853, 14.340859340430129 ], [ 2.544729807567688, 0.08642852946042884, 14.127816522851337 ], [ 0.9259664291934426, 2.371867781759894, 14.127961032106272 ], [ -0.07314821337875664, -0.051680264390337856, 14.347002681021154 ], [ 2.194951793070858, 1.554750169390313, 15.23558890152797 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMn6Ru6", "chemical_formula_reduced": "HMn6Ru6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MTk5Nw==", "lattice_vectors": [ [ 5.204046631725748, 0, 0 ], [ 1.7263928778285265, 4.909345652580823, 0 ], [ 0, 0, 24.246519284148977 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "H" ], "system_name": "Hstar" } ]
[ -33259.31227033413 ]
[]
[]
[]
[]
219
-0.130516
-33,242.722886
-16.458868
-33,259.31227
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.120386
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.008257957881808, 2.008257957881808, 0 ], [ 2.008257957881808, 0, 2.2176931430607296 ], [ 0, 2.008257957881808, 2.2176931430607296 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Ta2", "chemical_formula_reduced": "AgTa", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3OQ==", "lattice_vectors": [ [ 4.016515715763631, 0, 0 ], [ 0, 4.016515715763631, 0 ], [ 0, 0, 4.435386686121431 ] ], "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -11969.602875739973 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8400978990150736, 0, 9.999999292331042 ], [ 1.4200488995075402, 2.6334155136413457, 9.999999292331042 ], [ -1.4200488995075402, 2.6334155136413457, 9.999999292331042 ], [ 2.8400978990150736, 1.5315007916204353, 12.391789623071453 ], [ 0, 1.5315007916204353, 12.391789623071453 ], [ -1.4200488995075402, 4.164916305261781, 12.391789623071453 ], [ 1.4200488995075402, 4.164916305261781, 12.391789623071453 ], [ 4.999999646165521e-7, 3.0694150827870077, 14.863042548188542 ], [ 2.8400978990150736, 3.0694161827869295, 14.863043148188499 ], [ 4.260146698522621, 0.3939202721234832, 14.644543563651037 ], [ 1.420049499507498, 0.39392007212349733, 14.644543563651037 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Ta6", "chemical_formula_reduced": "AgTa", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Mg==", "lattice_vectors": [ [ 5.680195598030161, 0, 0 ], [ -2.8400977990150804, 5.26683062728272, 0 ], [ 0, 0, 24.783579246142907 ] ], "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta" ], "system_name": "star" } ]
[ -35901.79763267069 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999253749186 ], [ -1.4200488995075402, 2.63341531364136, 9.999999253749186 ], [ 1.4200488995075402, 2.63341531364136, 9.999999253749186 ], [ 2.8400977990150804, 0, 9.999999253749186 ], [ 2.840097801855179, 1.5315006547637862, 12.391789623071453 ], [ 1.4200489023476384, 4.164915968405146, 12.391789623071453 ], [ -1.4200488966674425, 4.164915968405146, 12.391789623071453 ], [ 2.8400977125642157e-9, 1.5315006547637862, 12.391789623071453 ], [ -0.017761508699099204, 3.1182678328849587, 14.899351203939696 ], [ 1.4197943273413256, 0.42468263450734917, 14.717895849265457 ], [ 4.259957704214585, 0.4233130689383531, 14.611428864256485 ], [ 2.8576339913953923, 3.1180644700207782, 14.899400250643028 ], [ 1.4197029045931753, 1.9813945488509817, 15.848873917792414 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAg6Ta6", "chemical_formula_reduced": "Ag6HTa6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ta" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3Njk0NA==", "lattice_vectors": [ [ 5.680195598030161, 0, 0 ], [ -2.8400977990150804, 5.26683062728272, 0 ], [ 0, 0, 24.783579246142907 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "Ag", "H" ], "system_name": "Hstar" } ]
[ -35918.37688585499 ]
[]
[]
[]
[]
220
-0.120386
-35,901.797633
-16.458868
-35,918.376886
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.615163
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3158533361142366, 2.3158533361142366, 0 ], [ 2.3158533361142366, 0, 1.6395817839718785 ], [ 0, 2.3158533361142366, 1.6395817839718785 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru2Zr2", "chemical_formula_reduced": "RuZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MA==", "lattice_vectors": [ [ 4.631706672228473, 0, 0 ], [ 0, 4.631706672228473, 0 ], [ 0, 0, 3.2791637679437433 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -8028.298545493662 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7848931321548434, 2.674668410722006, 9.999999292331042 ], [ 2.837499799198933, 0, 9.999999292331042 ], [ 0.94739333295591, 2.674668410722006, 9.999999292331042 ], [ 5.674999598397866, 4.010348916200036, 12.317284028343984 ], [ 1.8901064662430231, 1.3356805054780303, 12.317284028343984 ], [ 2.837499799198933, 4.010348916200036, 12.317284028343984 ], [ 4.727606265441956, 1.3356805054780303, 12.317284028343984 ], [ 3.78183963237093, 2.6725108108746927, 14.667127362052852 ], [ 7.566730964525901, 5.3471780215967835, 14.667126062052946 ], [ 6.618335431640913, 2.6718018109248662, 14.467587176173692 ], [ 4.728229365397862, 5.346468921646964, 14.467590276173475 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru6Zr6", "chemical_formula_reduced": "RuZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5NA==", "lattice_vectors": [ [ 5.674999598397866, 0, 0 ], [ 1.894786865911806, 5.349336621444026, 0 ], [ 0, 0, 24.634568256687952 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru" ], "system_name": "star" } ]
[ -24076.562817939517 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7848931321548434, 2.674668410722006, 9.999999292331042 ], [ 2.837499799198933, 0, 9.999999292331042 ], [ 0.94739333295591, 2.674668410722006, 9.999999292331042 ], [ 5.674999598397866, 4.010348916200036, 12.317284028343984 ], [ 1.8901064662430231, 1.3356805054780303, 12.317284028343984 ], [ 2.837499799198933, 4.010348916200036, 12.317284028343984 ], [ 4.727606265441956, 1.3356805054780303, 12.317284028343984 ], [ 3.7825287323221644, 2.6733021108186947, 14.845405449436665 ], [ 7.567569764466541, 5.347374021582913, 14.637865664123613 ], [ 6.619112331585934, 2.6722395108938914, 14.44136337802947 ], [ 4.72855186537504, 5.346794621623916, 14.44173587800311 ], [ 3.7793672325458942, 2.670769510997919, 16.738649715457637 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HRu6Zr6", "chemical_formula_reduced": "HRu6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTU1MA==", "lattice_vectors": [ [ 5.674999598397866, 0, 0 ], [ 1.894786865911806, 5.349336621444026, 0 ], [ 0, 0, 24.634568256687952 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "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": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "H" ], "system_name": "Hstar" } ]
[ -24092.406522791614 ]
[]
[]
[]
[]
222
0.615163
-24,076.562818
-16.458868
-24,092.406523
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.505599
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.99753865864038, 1.99753865864038, 0 ], [ 1.99753865864038, 0, 1.9517367618816381 ], [ 0, 1.99753865864038, 1.9517367618816381 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Fe2", "chemical_formula_reduced": "AuFe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MQ==", "lattice_vectors": [ [ 3.9950777172807315, 0, 0 ], [ 0, 3.9950777172807315, 0 ], [ 0, 0, 3.903473723763262 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -10015.588536236848 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.156770405838241, 2.4369891275418323, 9.999999292331042 ], [ 2.7927518023656104, 0, 9.999999292331042 ], [ 1.3640186034726307, 2.4369891275418323, 9.999999292331042 ], [ 5.585503604731221, 3.2746122682658383, 12.28851483037989 ], [ 1.4287331988929795, 0.8376231407240063, 12.28851483037989 ], [ 2.7927518023656104, 3.2746122682658383, 12.28851483037989 ], [ 4.22148500125859, 0.8376231407240063, 12.28851483037989 ], [ 2.7481859055194007, 1.6111768859820053, 14.424793079202098 ], [ 6.90530001133332, 4.048369713509422, 14.425339779163412 ], [ 5.619329202337489, 1.657310982717238, 14.66894066192453 ], [ 4.190747203433808, 4.094037610277646, 14.668945361924198 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Fe6", "chemical_formula_reduced": "AuFe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Ng==", "lattice_vectors": [ [ 5.585503604731221, 0, 0 ], [ 2.72803680694529, 4.873978655083636, 0 ], [ 0, 0, 24.57702926075981 ] ], "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", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au" ], "system_name": "star" } ]
[ -30043.186482873465 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.156770405838241, 2.4369891275418323, 9.999999292331042 ], [ 2.7927518023656104, 0, 9.999999292331042 ], [ 1.3640186034726307, 2.4369891275418323, 9.999999292331042 ], [ 5.585503604731221, 3.2746122682658383, 12.28851483037989 ], [ 1.4287331988929795, 0.8376231407240063, 12.28851483037989 ], [ 2.7927518023656104, 3.2746122682658383, 12.28851483037989 ], [ 4.22148500125859, 0.8376231407240063, 12.28851483037989 ], [ 2.6307344138310786, 1.6499843832357188, 14.40706798045645 ], [ 6.883720612860426, 3.9278314220395436, 14.40942488028966 ], [ 5.464972713260818, 1.5664481891473163, 14.74237825672758 ], [ 4.196236303045362, 4.097943410001245, 14.614597165770252 ], [ 5.568881705907501, 1.627698084812851, 16.357105942458308 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAu6Fe6", "chemical_formula_reduced": "Au6Fe6H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe", "H" ], "elements_ratios": [ 0.46153846153846156, 0.46153846153846156, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTU1NA==", "lattice_vectors": [ [ 5.585503604731221, 0, 0 ], [ 2.72803680694529, 4.873978655083636, 0 ], [ 0, 0, 24.57702926075981 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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 } ], "species_at_sites": [ "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au", "H" ], "system_name": "Hstar" } ]
[ -30059.13975177762 ]
[]
[]
[]
[]
223
0.505599
-30,043.186483
-16.458868
-30,059.139752
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.882114
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8965623657861592, 1.8965623657861592, 0 ], [ 1.8965623657861592, 0, 2.2959422375232834 ], [ 0, 1.8965623657861592, 2.2959422375232834 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2W2", "chemical_formula_reduced": "TiW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5OQ==", "lattice_vectors": [ [ 3.7931247315723184, 0, 0 ], [ 0, 3.7931247315723184, 0 ], [ 0, 0, 4.591884675046553 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "W", "W" ], "system_name": "bulk" } ]
[ -7629.887120537111 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.682177310190624, 0, 9.999999292331042 ], [ 1.3410886050953157, 2.6588956118381977, 9.999999292331042 ], [ -1.3410886050953157, 2.6588956118381977, 9.999999292331042 ], [ 2.682177310190624, 1.3528314042643141, 12.316013528433892 ], [ 0, 1.3528314042643141, 12.316013528433892 ], [ -1.3410886050953157, 4.011727016102513, 12.316013528433892 ], [ 1.3410886050953157, 4.011727016102513, 12.316013528433892 ], [ -0.00007129999495432033, 2.753178905166062, 14.708484559126132 ], [ 2.6821044101957834, 2.7531818051658563, 14.708479759126472 ], [ 4.023224715288856, 0.08649099387930041, 14.518477472572345 ], [ 1.3410454050983727, 0.08648659387961179, 14.518476672572401 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6W6", "chemical_formula_reduced": "TiW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk4Ng==", "lattice_vectors": [ [ 5.364354620381248, 0, 0 ], [ -2.6821768101906596, 5.317791623676367, 0 ], [ 0, 0, 24.63202725686777 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W" ], "system_name": "star" } ]
[ -22880.383081904773 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999335300249 ], [ -1.3410884050953298, 2.6588958118381836, 9.999999335300249 ], [ 1.3410889050952943, 2.6588958118381836, 9.999999335300249 ], [ 2.682177310190624, 0, 9.999999335300249 ], [ 2.6821774373892335, 1.3528315013228034, 12.316013628433884 ], [ 1.3410890322939042, 4.0117273131609865, 12.316013628433884 ], [ -1.3410882778967195, 4.0117273131609865, 12.316013628433884 ], [ 1.2719860997822963e-7, 1.3528315013228034, 12.316013628433884 ], [ -0.0034433132875606454, 2.726728173846186, 14.698151145448973 ], [ 1.340170614748656, 0.10570410520329607, 14.481175450327894 ], [ 4.02239179473418, 0.049744547888436505, 14.576470778202092 ], [ 2.684656284651975, 2.7268914353668237, 14.698272261126997 ], [ 1.3405091442092663, 3.797681759952007, 15.730214046954664 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6W6", "chemical_formula_reduced": "HTi6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4NTUyNw==", "lattice_vectors": [ [ 5.364354620381248, 0, 0 ], [ -2.6821768101906596, 5.317791623676367, 0 ], [ 0, 0, 24.63202725686777 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "H" ], "system_name": "Hstar" } ]
[ -22897.724063901835 ]
[]
[]
[]
[]
227
-0.882114
-22,880.383082
-16.458868
-22,897.724064
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.364541
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9580130614374838, 1.9580130614374838, 0 ], [ 1.9580130614374838, 0, 1.9619933611558105 ], [ 0, 1.9580130614374838, 1.9619933611558105 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Mo2", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxMg==", "lattice_vectors": [ [ 3.916025722874996, 0, 0 ], [ 0, 3.916025722874996, 0 ], [ 0, 0, 3.923986722311621 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -8800.585833313577 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7690128040455457, 0, 9.999999292331042 ], [ 1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ -1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ 2.7690128040455457, 1.596506387020191, 12.262431432225732 ], [ 0, 1.596506387020191, 12.262431432225732 ], [ -1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ 1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ -9.999999292331041e-8, 3.2295607714539933, 14.430615878790038 ], [ 2.7690127040455526, 3.229564571453724, 14.430616678789981 ], [ 4.15352270606807, 0.8734124381913086, 14.43987017813514 ], [ 1.3845036020229708, 0.873413338191245, 14.439870278135132 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Mo6", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5Mg==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir" ], "system_name": "star" } ]
[ -26392.814615914747 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999482880412 ], [ -1.3845064020227729, 2.401315830066321, 9.999999482880412 ], [ 1.3845064020227729, 2.401315830066321, 9.999999482880412 ], [ 2.7690128040455457, 0, 9.999999482880412 ], [ 2.7690128068145583, 1.5965064874483998, 12.262431632225717 ], [ 1.3845064047917859, 3.997822317514721, 12.262431632225717 ], [ -1.3845063992537598, 3.997822317514721, 12.262431632225717 ], [ 2.7690126858104236e-9, 1.5965064874483998, 12.262431632225717 ], [ -0.000043470732010719715, 3.1674646986096597, 14.450215468739085 ], [ 1.368519024790388, 0.8735550334510735, 14.471439481607048 ], [ 4.169477558508491, 0.873411233053906, 14.47146820022193 ], [ 2.7690589690270153, 3.2231653468538735, 14.421782715662623 ], [ -0.00018493405814368202, 4.914962414728886, 15.46278867922885 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIr6Mo6", "chemical_formula_reduced": "HIr6Mo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1MTg5Ng==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "H" ], "system_name": "Hstar" } ]
[ -26409.638024737393 ]
[]
[]
[]
[]
229
-0.364541
-26,392.814616
-16.458868
-26,409.638025
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.455939
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.283026938437259, 2.283026938437259 ], [ 2.283026938437259, 0, 2.283026938437259 ], [ 2.283026938437259, 2.283026938437259, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "In3Sc", "chemical_formula_reduced": "In3Sc", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUwNA==", "lattice_vectors": [ [ 4.566053676874533, 0, 0 ], [ 0, 4.566053676874533, 0 ], [ 0, 0, 4.566053676874533 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "Sc" ], "system_name": "bulk" } ]
[ -6793.061905155222 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.6143437857578935, 2.796125502126864, 9.999999292331042 ], [ 1.6143437857578935, 2.796125502126864, 9.999999292331042 ], [ 3.22868767151578, 0, 9.999999292331042 ], [ 3.22868767151578, 1.864083668084576, 12.63621170577446 ], [ 1.6143437857578935, 4.66020917021144, 12.63621170577446 ], [ -1.6143437857578935, 4.66020917021144, 12.63621170577446 ], [ 0, 1.864083668084576, 12.63621170577446 ], [ 5.999999575398625e-7, 3.7334333357964935, 15.470932605170047 ], [ 1.6185181854624842, 0.92980813420036, 15.470912305171485 ], [ 4.838863357568637, 0.9298130342000132, 15.47092550517055 ], [ 3.2286868715158366, 3.7280076361804535, 15.095269331754572 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "In9Sc3", "chemical_formula_reduced": "In3Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg1Ng==", "lattice_vectors": [ [ 6.457375543031546, 0, 0 ], [ -3.228687771515773, 5.592250604253756, 0 ], [ 0, 0, 25.272423211548933 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "Sc", "In", "In", "In", "Sc", "In", "In", "In", "Sc" ], "system_name": "star" } ]
[ -20375.71992871593 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.6143437857578935, 2.796125502126864, 9.999999292331042 ], [ 1.6143437857578935, 2.796125502126864, 9.999999292331042 ], [ 3.22868767151578, 0, 9.999999292331042 ], [ 3.22868767151578, 1.864083668084576, 12.63621170577446 ], [ 1.6143437857578935, 4.66020917021144, 12.63621170577446 ], [ -1.6143437857578935, 4.66020917021144, 12.63621170577446 ], [ 0, 1.864083668084576, 12.63621170577446 ], [ 0.000005499999610782073, 3.744671135001229, 15.468574905336895 ], [ 1.6280706847864832, 0.9244905345766701, 15.46863870533238 ], [ 4.8293132582444676, 0.9244898345767195, 15.468627205333194 ], [ 3.228693571515362, 3.7282059361664204, 15.234666221889887 ], [ 3.2286889715156875, 3.7279608361837653, 17.075361191629607 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HIn9Sc3", "chemical_formula_reduced": "HIn9Sc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "In", "Sc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNDI2OA==", "lattice_vectors": [ [ 6.457375543031546, 0, 0 ], [ -3.228687771515773, 5.592250604253756, 0 ], [ 0, 0, 25.272423211548933 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "Sc", "In", "In", "In", "Sc", "In", "In", "In", "Sc", "H" ], "system_name": "Hstar" } ]
[ -20391.722857171124 ]
[]
[]
[]
[]
230
0.455939
-20,375.719929
-16.458868
-20,391.722857
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.709006
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.980368159855483, 1.980368159855483 ], [ 1.980368159855483, 0, 1.980368159855483 ], [ 1.980368159855483, 1.980368159855483, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Ti", "chemical_formula_reduced": "Pt3Ti", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ti" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxNg==", "lattice_vectors": [ [ 3.9607367197109373, 0, 0 ], [ 0, 3.9607367197109373, 0 ], [ 0, 0, 3.9607367197109373 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ti" ], "system_name": "bulk" } ]
[ -10303.33539002668 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 2.8006635018057238, 0, 9.999999292331042 ], [ 2.8006635018057238, 1.616963785572484, 12.286731430506096 ], [ 1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ -1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ 0, 1.616963785572484, 12.286731430506096 ], [ 2.9999997876993126e-7, 3.1915396741446287, 14.551194070257091 ], [ 1.363623303500605, 0.829675941286405, 14.551193770257113 ], [ 4.237704100110815, 0.8296754412864403, 14.551193570257128 ], [ 2.8006637018057097, 3.2339273711449823, 14.461371376613567 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt9Ti3", "chemical_formula_reduced": "Pt3Ti", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ti" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg3OA==", "lattice_vectors": [ [ 5.601326603611477, 0, 0 ], [ -2.8006638018057024, 4.850891656717431, 0 ], [ 0, 0, 24.57346326101216 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti" ], "system_name": "star" } ]
[ -30903.93788358415 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 1.4003317009028655, 2.425445728358723, 9.999999292331042 ], [ 0, 4.850891456717446, 9.999999292331042 ], [ 2.8006635018057238, 1.616963785572484, 12.286731430506096 ], [ 1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ -1.4003317009028655, 4.0424096139312, 12.286731430506096 ], [ 0, 1.616963785572484, 12.286731430506096 ], [ -0.0000046999996673955894, 3.188172474382915, 14.540347971024639 ], [ 1.3606880037083269, 0.8313606411671839, 14.540328371026023 ], [ 4.240613799904904, 0.8313557411675307, 14.540360771023732 ], [ 2.800673401805023, 3.2339428711438853, 14.685731960736264 ], [ 2.8006694018053064, 3.2339239711452232, 16.393413239888954 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPt9Ti3", "chemical_formula_reduced": "HPt9Ti3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ti" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNDM3MA==", "lattice_vectors": [ [ 5.601326603611477, 0, 0 ], [ -2.8006638018057024, 4.850891656717431, 0 ], [ 0, 0, 24.57346326101216 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "Pt", "Pt", "Pt", "Ti", "H" ], "system_name": "Hstar" } ]
[ -30919.687745353054 ]
[]
[]
[]
[]
231
0.709006
-30,903.937884
-16.458868
-30,919.687745
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.176564
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.008257957881808, 2.008257957881808, 0 ], [ 2.008257957881808, 0, 2.2176931430607296 ], [ 0, 2.008257957881808, 2.2176931430607296 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Ta2", "chemical_formula_reduced": "AgTa", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3OQ==", "lattice_vectors": [ [ 4.016515715763631, 0, 0 ], [ 0, 4.016515715763631, 0 ], [ 0, 0, 4.435386686121431 ] ], "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -11969.602875739973 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8400978990150736, 0, 9.999999292331042 ], [ 1.4200488995075402, 2.6334155136413457, 9.999999292331042 ], [ -1.4200488995075402, 2.6334155136413457, 9.999999292331042 ], [ 2.8400978990150736, 1.5315007916204353, 12.391789623071453 ], [ 0, 1.5315007916204353, 12.391789623071453 ], [ -1.4200488995075402, 4.164916305261781, 12.391789623071453 ], [ 1.4200488995075402, 4.164916305261781, 12.391789623071453 ], [ 4.999999646165521e-7, 3.0694150827870077, 14.863042548188542 ], [ 2.8400978990150736, 3.0694161827869295, 14.863043148188499 ], [ 4.260146698522621, 0.3939202721234832, 14.644543563651037 ], [ 1.420049499507498, 0.39392007212349733, 14.644543563651037 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Ta6", "chemical_formula_reduced": "AgTa", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Mg==", "lattice_vectors": [ [ 5.680195598030161, 0, 0 ], [ -2.8400977990150804, 5.26683062728272, 0 ], [ 0, 0, 24.783579246142907 ] ], "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta" ], "system_name": "star" } ]
[ -35901.79763267069 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8400978990150736, 0, 9.999999292331042 ], [ 1.4200488995075402, 2.6334155136413457, 9.999999292331042 ], [ -1.4200488995075402, 2.6334155136413457, 9.999999292331042 ], [ 2.8400978990150736, 1.5315007916204353, 12.391789623071453 ], [ 0, 1.5315007916204353, 12.391789623071453 ], [ -1.4200488995075402, 4.164916305261781, 12.391789623071453 ], [ 1.4200488995075402, 4.164916305261781, 12.391789623071453 ], [ -0.020863698523540714, 3.0250147859290784, 14.922260043997904 ], [ 2.860950697539386, 3.0250214859286046, 14.922257443998088 ], [ 4.260152398522218, 0.371334673721796, 14.706018359300659 ], [ 1.4200371995083683, 0.38239367293918486, 14.599225266858074 ], [ 1.4199826995122253, 4.257843298685626, 15.974801969512775 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAg6Ta6", "chemical_formula_reduced": "Ag6HTa6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ta" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0Mzk1MQ==", "lattice_vectors": [ [ 5.680195598030161, 0, 0 ], [ -2.8400977990150804, 5.26683062728272, 0 ], [ 0, 0, 24.783579246142907 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "Ag", "Ag", "Ta", "Ta", "H" ], "system_name": "Hstar" } ]
[ -35918.43306443726 ]
[]
[]
[]
[]
232
-0.176564
-35,901.797633
-16.458868
-35,918.433064
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.564355
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3158533361142366, 2.3158533361142366, 0 ], [ 2.3158533361142366, 0, 1.6395817839718785 ], [ 0, 2.3158533361142366, 1.6395817839718785 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru2Zr2", "chemical_formula_reduced": "RuZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MA==", "lattice_vectors": [ [ 4.631706672228473, 0, 0 ], [ 0, 4.631706672228473, 0 ], [ 0, 0, 3.2791637679437433 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -8028.298545493662 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7848931321548434, 2.674668410722006, 9.999999292331042 ], [ 2.837499799198933, 0, 9.999999292331042 ], [ 0.94739333295591, 2.674668410722006, 9.999999292331042 ], [ 5.674999598397866, 4.010348916200036, 12.317284028343984 ], [ 1.8901064662430231, 1.3356805054780303, 12.317284028343984 ], [ 2.837499799198933, 4.010348916200036, 12.317284028343984 ], [ 4.727606265441956, 1.3356805054780303, 12.317284028343984 ], [ 3.78183963237093, 2.6725108108746927, 14.667127362052852 ], [ 7.566730964525901, 5.3471780215967835, 14.667126062052946 ], [ 6.618335431640913, 2.6718018109248662, 14.467587176173692 ], [ 4.728229365397862, 5.346468921646964, 14.467590276173475 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru6Zr6", "chemical_formula_reduced": "RuZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5NA==", "lattice_vectors": [ [ 5.674999598397866, 0, 0 ], [ 1.894786865911806, 5.349336621444026, 0 ], [ 0, 0, 24.634568256687952 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru" ], "system_name": "star" } ]
[ -24076.562817939517 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999371036157 ], [ 0.947393432955903, 2.674668310722013, 9.999999371036157 ], [ 2.837499799198933, 0, 9.999999371036157 ], [ 3.784893232154836, 2.674668310722013, 9.999999371036157 ], [ 5.67499976229361, 4.010348798906549, 12.317284128343976 ], [ 4.727606329337707, 1.3356804881845366, 12.317284128343976 ], [ 2.8374999630946767, 4.010348798906549, 12.317284128343976 ], [ 1.8901065301387736, 1.3356804881845366, 12.317284128343976 ], [ 3.8133690926490895, 2.694844114792936, 14.693767231246712 ], [ 4.720256890334099, 5.34715489450297, 14.513928847503667 ], [ 6.616365210531566, 2.6640948012573937, 14.51385647114213 ], [ 7.528129189617169, 5.319996275030542, 14.688684750296833 ], [ 1.9054868574924744, 1.3462723726204504, 15.436746844520288 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HRu6Zr6", "chemical_formula_reduced": "HRu6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3Njk5NA==", "lattice_vectors": [ [ 5.674999598397866, 0, 0 ], [ 1.894786865911806, 5.349336621444026, 0 ], [ 0, 0, 24.634568256687952 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "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": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "Zr", "Zr", "Ru", "Ru", "Zr", "H" ], "system_name": "Hstar" } ]
[ -24093.586040906284 ]
[]
[]
[]
[]
233
-0.564355
-24,076.562818
-16.458868
-24,093.586041
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.420044
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.99753865864038, 1.99753865864038, 0 ], [ 1.99753865864038, 0, 1.9517367618816381 ], [ 0, 1.99753865864038, 1.9517367618816381 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au2Fe2", "chemical_formula_reduced": "AuFe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MQ==", "lattice_vectors": [ [ 3.9950777172807315, 0, 0 ], [ 0, 3.9950777172807315, 0 ], [ 0, 0, 3.903473723763262 ] ], "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", "Au", "Au" ], "system_name": "bulk" } ]
[ -10015.588536236848 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.156770405838241, 2.4369891275418323, 9.999999292331042 ], [ 2.7927518023656104, 0, 9.999999292331042 ], [ 1.3640186034726307, 2.4369891275418323, 9.999999292331042 ], [ 5.585503604731221, 3.2746122682658383, 12.28851483037989 ], [ 1.4287331988929795, 0.8376231407240063, 12.28851483037989 ], [ 2.7927518023656104, 3.2746122682658383, 12.28851483037989 ], [ 4.22148500125859, 0.8376231407240063, 12.28851483037989 ], [ 2.7481859055194007, 1.6111768859820053, 14.424793079202098 ], [ 6.90530001133332, 4.048369713509422, 14.425339779163412 ], [ 5.619329202337489, 1.657310982717238, 14.66894066192453 ], [ 4.190747203433808, 4.094037610277646, 14.668945361924198 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au6Fe6", "chemical_formula_reduced": "AuFe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Fe" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Ng==", "lattice_vectors": [ [ 5.585503604731221, 0, 0 ], [ 2.72803680694529, 4.873978655083636, 0 ], [ 0, 0, 24.57702926075981 ] ], "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", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au" ], "system_name": "star" } ]
[ -30043.186482873465 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.156770405838241, 2.4369891275418323, 9.999999292331042 ], [ 2.7927518023656104, 0, 9.999999292331042 ], [ 1.3640186034726307, 2.4369891275418323, 9.999999292331042 ], [ 5.585503604731221, 3.2746122682658383, 12.28851483037989 ], [ 1.4287331988929795, 0.8376231407240063, 12.28851483037989 ], [ 2.7927518023656104, 3.2746122682658383, 12.28851483037989 ], [ 4.22148500125859, 0.8376231407240063, 12.28851483037989 ], [ 2.8538896980390707, 1.673134781597437, 14.474797675663428 ], [ 6.966106807030211, 4.084025610986165, 14.454299577114016 ], [ 5.6855760976494, 1.6926110802191596, 14.643669363712903 ], [ 4.253893498965141, 4.134595707407476, 14.643695663711041 ], [ 2.870315296876682, 1.682777180915074, 16.036351665157092 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAu6Fe6", "chemical_formula_reduced": "Au6Fe6H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Fe", "H" ], "elements_ratios": [ 0.46153846153846156, 0.46153846153846156, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTU1OA==", "lattice_vectors": [ [ 5.585503604731221, 0, 0 ], [ 2.72803680694529, 4.873978655083636, 0 ], [ 0, 0, 24.57702926075981 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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 } ], "species_at_sites": [ "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au", "Fe", "Fe", "Au", "Au", "H" ], "system_name": "Hstar" } ]
[ -30059.225306545406 ]
[]
[]
[]
[]
234
0.420044
-30,043.186483
-16.458868
-30,059.225307
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.990126
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.044741755299963, 2.044741755299963, 0 ], [ 2.044741755299963, 0, 2.468135325337712 ], [ 0, 2.044741755299963, 2.468135325337712 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta2Zr2", "chemical_formula_reduced": "TaZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ta", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Mg==", "lattice_vectors": [ [ 4.089483710599912, 0, 0 ], [ 0, 4.089483710599912, 0 ], [ 0, 0, 4.936270650675424 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -6612.893098798818 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.891701495363247, 0, 9.999999292331042 ], [ 1.4458506976816272, 2.8604503975747906, 9.999999292331042 ], [ -1.4458506976816272, 2.8604503975747906, 9.999999292331042 ], [ 2.891701495363247, 1.461646996563772, 12.495099615760525 ], [ 0, 1.461646996563772, 12.495099615760525 ], [ -1.4458506976816272, 4.322097394138562, 12.495099615760525 ], [ 1.4458506976816272, 4.322097394138562, 12.495099615760525 ], [ 0.000011399999193257387, 3.0686726828395448, 15.019298737130777 ], [ 2.8916980953634877, 3.068682282838865, 15.019286037131675 ], [ 4.337522893046947, 0.10328619269075624, 14.790439653326423 ], [ 1.4458386976824762, 0.10329049269045194, 14.790460853324925 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta6Zr6", "chemical_formula_reduced": "TaZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ta", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5OA==", "lattice_vectors": [ [ 5.7834025907265225, 0, 0 ], [ -2.891701795363226, 5.720900595149595, 0 ], [ 0, 0, 24.99019923152105 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta" ], "system_name": "star" } ]
[ -19830.387389082167 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999305397088 ], [ -1.445850897681613, 2.8604502975747974, 9.999999305397088 ], [ 1.4458503976816484, 2.8604502975747974, 9.999999305397088 ], [ 2.8917012953632613, 0, 9.999999305397088 ], [ 2.8917011676170414, 1.4616469550284328, 12.495099615760525 ], [ 1.4458502699354283, 4.32209725260323, 12.495099615760525 ], [ -1.445851025427833, 4.32209725260323, 12.495099615760525 ], [ -1.2774621993560942e-7, 1.4616469550284328, 12.495099615760525 ], [ -0.0004712610813284446, 3.116073454422667, 14.975971156426715 ], [ 1.4643565830384162, 0.11715166415977579, 14.832315895791488 ], [ 4.3182280290094175, 0.11721623024389265, 14.83221865892628 ], [ 2.8912066864227093, 3.019823426678604, 15.06471475256494 ], [ 2.8913027969046694, 0.9798475354792767, 15.968276689589716 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTa6Zr6", "chemical_formula_reduced": "HTa6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ta", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzAyMA==", "lattice_vectors": [ [ 5.7834025907265225, 0, 0 ], [ -2.891701795363226, 5.720900595149595, 0 ], [ 0, 0, 24.99019923152105 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "H" ], "system_name": "Hstar" } ]
[ -19847.83638299395 ]
[]
[]
[]
[]
236
-0.990126
-19,830.387389
-16.458868
-19,847.836383
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.539132
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3007895371802554, 2.3007895371802554, 0 ], [ 2.3007895371802554, 0, 1.632842384448805 ], [ 0, 2.3007895371802554, 1.632842384448805 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "In2Os2", "chemical_formula_reduced": "InOs", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Mw==", "lattice_vectors": [ [ 4.601578674360539, 0, 0 ], [ 0, 4.601578674360539, 0 ], [ 0, 0, 3.26568476889761 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "Os", "Os" ], "system_name": "bulk" } ]
[ -9103.178297987517 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7663247334688714, 2.658337611877686, 9.999999292331042 ], [ 2.8213129003444295, 0, 9.999999292331042 ], [ 0.9450118331244414, 2.658337611877686, 9.999999292331042 ], [ 5.642625800688859, 3.982663618159239, 12.304976429214953 ], [ 1.8763010672199885, 1.324326006281553, 12.304976429214953 ], [ 2.8213129003444295, 3.982663618159239, 12.304976429214953 ], [ 4.697613967564418, 1.324326006281553, 12.304976429214953 ], [ 3.752601134440048, 2.648647912563396, 14.832625550341058 ], [ 7.5189317679085015, 5.3069941244404735, 14.83263035034072 ], [ 6.573219834833604, 2.648164212597626, 14.45321017719111 ], [ 4.696915567613842, 5.306496124475715, 14.453245377188617 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "In6Os6", "chemical_formula_reduced": "InOs", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwMA==", "lattice_vectors": [ [ 5.6426256006888735, 0, 0 ], [ 1.8900238662488684, 5.316675623755343, 0 ], [ 0, 0, 24.60995325842988 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "Os", "Os", "In", "In", "Os", "Os", "In", "In", "Os", "Os" ], "system_name": "star" } ]
[ -27303.694546072635 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999424397457 ], [ 0.9450119331244342, 2.6583378118776717, 9.999999424397457 ], [ 2.8213128003444368, 0, 9.999999424397457 ], [ 3.766324733468871, 2.6583378118776717, 9.999999424397457 ], [ 5.6426257453915625, 3.98266385369099, 12.30497662921494 ], [ 4.697613812267129, 1.3243260418133183, 12.30497662921494 ], [ 2.8213129450471266, 3.98266385369099, 12.30497662921494 ], [ 1.8763010119226924, 1.3243260418133183, 12.30497662921494 ], [ 4.113531692146441, 2.9035090669549497, 14.85483994826136 ], [ 4.670078065485827, 5.6665162771541695, 14.555475863342178 ], [ 6.9033076494168055, 2.502315031823592, 14.555369228414712 ], [ 7.434963873512831, 5.247675323692764, 14.80782686547309 ], [ 1.9891259295632626, 1.4037212189549797, 15.849236487358626 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIn6Os6", "chemical_formula_reduced": "HIn6Os6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "In", "Os" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzA4MA==", "lattice_vectors": [ [ 5.6426256006888735, 0, 0 ], [ 1.8900238662488684, 5.316675623755343, 0 ], [ 0, 0, 24.60995325842988 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "Os", "Os", "In", "In", "Os", "Os", "In", "In", "Os", "Os", "In", "H" ], "system_name": "Hstar" } ]
[ -27320.6925458553 ]
[]
[]
[]
[]
238
-0.539132
-27,303.694546
-16.458868
-27,320.692546
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
1.185361
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3007895371802554, 2.3007895371802554, 0 ], [ 2.3007895371802554, 0, 1.632842384448805 ], [ 0, 2.3007895371802554, 1.632842384448805 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "In2Os2", "chemical_formula_reduced": "InOs", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Mw==", "lattice_vectors": [ [ 4.601578674360539, 0, 0 ], [ 0, 4.601578674360539, 0 ], [ 0, 0, 3.26568476889761 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "Os", "Os" ], "system_name": "bulk" } ]
[ -9103.178297987517 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7663247334688714, 2.658337611877686, 9.999999292331042 ], [ 2.8213129003444295, 0, 9.999999292331042 ], [ 0.9450118331244414, 2.658337611877686, 9.999999292331042 ], [ 5.642625800688859, 3.982663618159239, 12.304976429214953 ], [ 1.8763010672199885, 1.324326006281553, 12.304976429214953 ], [ 2.8213129003444295, 3.982663618159239, 12.304976429214953 ], [ 4.697613967564418, 1.324326006281553, 12.304976429214953 ], [ 3.752601134440048, 2.648647912563396, 14.832625550341058 ], [ 7.5189317679085015, 5.3069941244404735, 14.83263035034072 ], [ 6.573219834833604, 2.648164212597626, 14.45321017719111 ], [ 4.696915567613842, 5.306496124475715, 14.453245377188617 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "In6Os6", "chemical_formula_reduced": "InOs", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwMA==", "lattice_vectors": [ [ 5.6426256006888735, 0, 0 ], [ 1.8900238662488684, 5.316675623755343, 0 ], [ 0, 0, 24.60995325842988 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "Os", "Os", "In", "In", "Os", "Os", "In", "In", "Os", "Os" ], "system_name": "star" } ]
[ -27303.694546072635 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7663247334688714, 2.658337611877686, 9.999999292331042 ], [ 2.8213129003444295, 0, 9.999999292331042 ], [ 0.9450118331244414, 2.658337611877686, 9.999999292331042 ], [ 5.642625800688859, 3.982663618159239, 12.304976429214953 ], [ 1.8763010672199885, 1.324326006281553, 12.304976429214953 ], [ 2.8213129003444295, 3.982663618159239, 12.304976429214953 ], [ 4.697613967564418, 1.324326006281553, 12.304976429214953 ], [ 3.7554117342411506, 2.650748612414736, 14.982701339720661 ], [ 7.515149968176128, 5.304358424626994, 14.775512154382797 ], [ 6.574568234738182, 2.643541812924739, 14.419398379583866 ], [ 4.69274146790923, 5.309129424289365, 14.419341679587877 ], [ 3.7481471347552437, 2.645561012781846, 16.76747511341775 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIn6Os6", "chemical_formula_reduced": "HIn6Os6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "In", "Os" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0Mzk4NQ==", "lattice_vectors": [ [ 5.6426256006888735, 0, 0 ], [ 1.8900238662488684, 5.316675623755343, 0 ], [ 0, 0, 24.60995325842988 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "Os", "Os", "In", "In", "Os", "Os", "In", "In", "Os", "Os", "H" ], "system_name": "Hstar" } ]
[ -27318.96805311083 ]
[]
[]
[]
[]
239
1.185361
-27,303.694546
-16.458868
-27,318.968053
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.126653
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.193913444743545, 2.193913444743545, 0 ], [ 2.193913444743545, 0, 1.9592667613487635 ], [ 0, 2.193913444743545, 1.9592667613487635 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hg2Pt2", "chemical_formula_reduced": "HgPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4NA==", "lattice_vectors": [ [ 4.387826689487103, 0, 0 ], [ 0, 4.387826689487103, 0 ], [ 0, 0, 3.918533722697513 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "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", "Hg", "Hg" ], "system_name": "bulk" } ]
[ -8747.723742938853 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.246558199484237, 2.6360548134545705, 9.999999292331042 ], [ 2.9414457918429973, 0, 9.999999292331042 ], [ 1.3051124076412397, 2.6360548134545705, 9.999999292331042 ], [ 5.8828915836859945, 3.651810241572707, 12.432493020191 ], [ 1.6363333842017578, 1.0157554281181365, 12.432493020191 ], [ 2.9414457918429973, 3.651810241572707, 12.432493020191 ], [ 4.577779176044755, 1.0157554281181365, 12.432493020191 ], [ 3.021851186152957, 1.8758087672548271, 14.701484159621529 ], [ 7.268389985638566, 4.51188008070823, 14.701488859621197 ], [ 5.99271517591412, 1.8940930659609039, 15.199411324384766 ], [ 4.356364691713572, 4.530130079416734, 15.199401924385432 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hg6Pt6", "chemical_formula_reduced": "HgPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwMg==", "lattice_vectors": [ [ 5.8828915836859945, 0, 0 ], [ 2.6102248152824794, 5.272109626909141, 0 ], [ 0, 0, 24.864986240381985 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "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", "Hg", "Hg", "Pt", "Pt", "Hg", "Hg", "Pt", "Pt", "Hg", "Hg" ], "system_name": "star" } ]
[ -26240.13575758505 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.246558199484237, 2.6360548134545705, 9.999999292331042 ], [ 2.9414457918429973, 0, 9.999999292331042 ], [ 1.3051124076412397, 2.6360548134545705, 9.999999292331042 ], [ 5.8828915836859945, 3.651810241572707, 12.432493020191 ], [ 1.6363333842017578, 1.0157554281181365, 12.432493020191 ], [ 2.9414457918429973, 3.651810241572707, 12.432493020191 ], [ 4.577779176044755, 1.0157554281181365, 12.432493020191 ], [ 3.087422981512644, 1.8472550692754837, 14.752592556004746 ], [ 7.274313385219386, 4.583707575625221, 14.749169956246954 ], [ 6.1504246647535075, 1.9944616588581296, 15.096074631697585 ], [ 4.1977170029405775, 4.432853986300661, 15.410225009466135 ], [ 3.8983205241279384, 0.5921468580956021, 15.677620490543386 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HHg6Pt6", "chemical_formula_reduced": "HHg6Pt6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hg", "Pt" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTU2OA==", "lattice_vectors": [ [ 5.8828915836859945, 0, 0 ], [ 2.6102248152824794, 5.272109626909141, 0 ], [ 0, 0, 24.864986240381985 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "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", "Hg", "Hg", "Pt", "Pt", "Hg", "Hg", "Pt", "Pt", "Hg", "Hg", "H" ], "system_name": "Hstar" } ]
[ -26256.721278503443 ]
[]
[]
[]
[]
240
-0.126653
-26,240.135758
-16.458868
-26,256.721279
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.153774
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.193913444743545, 2.193913444743545, 0 ], [ 2.193913444743545, 0, 1.9592667613487635 ], [ 0, 2.193913444743545, 1.9592667613487635 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hg2Pt2", "chemical_formula_reduced": "HgPt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4NA==", "lattice_vectors": [ [ 4.387826689487103, 0, 0 ], [ 0, 4.387826689487103, 0 ], [ 0, 0, 3.918533722697513 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "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", "Hg", "Hg" ], "system_name": "bulk" } ]
[ -8747.723742938853 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.246558199484237, 2.6360548134545705, 9.999999292331042 ], [ 2.9414457918429973, 0, 9.999999292331042 ], [ 1.3051124076412397, 2.6360548134545705, 9.999999292331042 ], [ 5.8828915836859945, 3.651810241572707, 12.432493020191 ], [ 1.6363333842017578, 1.0157554281181365, 12.432493020191 ], [ 2.9414457918429973, 3.651810241572707, 12.432493020191 ], [ 4.577779176044755, 1.0157554281181365, 12.432493020191 ], [ 3.021851186152957, 1.8758087672548271, 14.701484159621529 ], [ 7.268389985638566, 4.51188008070823, 14.701488859621197 ], [ 5.99271517591412, 1.8940930659609039, 15.199411324384766 ], [ 4.356364691713572, 4.530130079416734, 15.199401924385432 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hg6Pt6", "chemical_formula_reduced": "HgPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwMg==", "lattice_vectors": [ [ 5.8828915836859945, 0, 0 ], [ 2.6102248152824794, 5.272109626909141, 0 ], [ 0, 0, 24.864986240381985 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "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", "Hg", "Hg", "Pt", "Pt", "Hg", "Hg", "Pt", "Pt", "Hg", "Hg" ], "system_name": "star" } ]
[ -26240.13575758505 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999331662963 ], [ 1.3051124076412397, 2.6360548134545705, 9.999999331662963 ], [ 2.9414457918429973, 0, 9.999999331662963 ], [ 4.246558199484237, 2.6360548134545705, 9.999999331662963 ], [ 5.882891587723041, 3.6518102327508877, 12.432493120190992 ], [ 4.577779180081801, 1.015755419296317, 12.432493120190992 ], [ 2.9414457958800435, 3.6518102327508877, 12.432493120190992 ], [ 1.6363333882388034, 1.015755419296317, 12.432493120190992 ], [ 3.036395638583255, 1.88489701272596, 14.701863796776985 ], [ 4.3810884325677595, 4.539356919051359, 15.143009356663839 ], [ 6.01244298894726, 1.9126460500123967, 15.142902636142894 ], [ 7.278627164252091, 4.519071617907957, 14.845436763557549 ], [ -1.0391337137612136, -0.6442331225959985, 16.40622192072581 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HHg6Pt6", "chemical_formula_reduced": "HHg6Pt6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hg", "Pt" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzEwMA==", "lattice_vectors": [ [ 5.8828915836859945, 0, 0 ], [ 2.6102248152824794, 5.272109626909141, 0 ], [ 0, 0, 24.864986240381985 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "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", "Hg", "Hg", "Pt", "Pt", "Hg", "Hg", "Pt", "Pt", "Hg", "Hg", "Pt", "H" ], "system_name": "Hstar" } ]
[ -26256.74839872917 ]
[]
[]
[]
[]
241
-0.153774
-26,240.135758
-16.458868
-26,256.748399
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.609511
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.127086349472691, 2.127086349472691, 0 ], [ 2.127086349472691, 0, 1.4987173939404148 ], [ 0, 2.127086349472691, 1.4987173939404148 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn2Ru2", "chemical_formula_reduced": "MnRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk4NQ==", "lattice_vectors": [ [ 4.254172698945382, 0, 0 ], [ 0, 4.254172698945382, 0 ], [ 0, 0, 2.9974347878808296 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -11083.3856247026 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.4652198547771302, 2.4546728262904116, 9.999999292331042 ], [ 2.60202351586286, 0, 9.999999292331042 ], [ 0.8631963389142703, 2.4546728262904116, 9.999999292331042 ], [ 5.204047131725712, 3.686413439123946, 12.123259442074502 ], [ 1.7388272769485824, 1.2317406128335342, 12.123259442074502 ], [ 2.60202351586286, 3.686413439123946, 12.123259442074502 ], [ 4.340850792811443, 1.2317406128335342, 12.123259442074502 ], [ 3.476544953975688, 2.4626952257226913, 14.328167386039999 ], [ 0.011364499195769612, 0.008050299430305259, 14.328162486040346 ], [ 0.8746945381005784, 2.4628446257121186, 14.099113102249461 ], [ 2.6135470150473776, 0.008136299424219307, 14.099113202249455 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn6Ru6", "chemical_formula_reduced": "MnRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQxOA==", "lattice_vectors": [ [ 5.204046631725748, 0, 0 ], [ 1.7263928778285265, 4.909345652580823, 0 ], [ 0, 0, 24.246519284148977 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru" ], "system_name": "star" } ]
[ -33242.72288635163 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.4652198547771302, 2.4546728262904116, 9.999999292331042 ], [ 2.60202351586286, 0, 9.999999292331042 ], [ 0.8631963389142703, 2.4546728262904116, 9.999999292331042 ], [ 5.204047131725712, 3.686413439123946, 12.123259442074502 ], [ 1.7388272769485824, 1.2317406128335342, 12.123259442074502 ], [ 2.60202351586286, 3.686413439123946, 12.123259442074502 ], [ 4.340850792811443, 1.2317406128335342, 12.123259442074502 ], [ 3.473715654175909, 2.4608843258508433, 14.382387482203011 ], [ 0.00937009933690711, 0.006335099551684638, 14.347769784652797 ], [ 0.8721425382811755, 2.461302425821255, 14.08278840340471 ], [ 2.611446815196002, 0.0062063995607923375, 14.082397803432352 ], [ 3.479275853782431, 2.4646748255826014, 15.973698469590865 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMn6Ru6", "chemical_formula_reduced": "HMn6Ru6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTIzMg==", "lattice_vectors": [ [ 5.204046631725748, 0, 0 ], [ 1.7263928778285265, 4.909345652580823, 0 ], [ 0, 0, 24.246519284148977 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "H" ], "system_name": "Hstar" } ]
[ -33258.57224246393 ]
[]
[]
[]
[]
243
0.609511
-33,242.722886
-16.458868
-33,258.572242
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.86735
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.044741755299963, 2.044741755299963, 0 ], [ 2.044741755299963, 0, 2.468135325337712 ], [ 0, 2.044741755299963, 2.468135325337712 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta2Zr2", "chemical_formula_reduced": "TaZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ta", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Mg==", "lattice_vectors": [ [ 4.089483710599912, 0, 0 ], [ 0, 4.089483710599912, 0 ], [ 0, 0, 4.936270650675424 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -6612.893098798818 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.891701495363247, 0, 9.999999292331042 ], [ 1.4458506976816272, 2.8604503975747906, 9.999999292331042 ], [ -1.4458506976816272, 2.8604503975747906, 9.999999292331042 ], [ 2.891701495363247, 1.461646996563772, 12.495099615760525 ], [ 0, 1.461646996563772, 12.495099615760525 ], [ -1.4458506976816272, 4.322097394138562, 12.495099615760525 ], [ 1.4458506976816272, 4.322097394138562, 12.495099615760525 ], [ 0.000011399999193257387, 3.0686726828395448, 15.019298737130777 ], [ 2.8916980953634877, 3.068682282838865, 15.019286037131675 ], [ 4.337522893046947, 0.10328619269075624, 14.790439653326423 ], [ 1.4458386976824762, 0.10329049269045194, 14.790460853324925 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta6Zr6", "chemical_formula_reduced": "TaZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ta", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5OA==", "lattice_vectors": [ [ 5.7834025907265225, 0, 0 ], [ -2.891701795363226, 5.720900595149595, 0 ], [ 0, 0, 24.99019923152105 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta" ], "system_name": "star" } ]
[ -19830.387389082167 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999305397088 ], [ -1.445850897681613, 2.8604502975747974, 9.999999305397088 ], [ 1.4458503976816484, 2.8604502975747974, 9.999999305397088 ], [ 2.8917012953632613, 0, 9.999999305397088 ], [ 2.8917011676170414, 1.4616469550284328, 12.495099615760525 ], [ 1.4458502699354283, 4.32209725260323, 12.495099615760525 ], [ -1.445851025427833, 4.32209725260323, 12.495099615760525 ], [ -1.2774621993560942e-7, 1.4616469550284328, 12.495099615760525 ], [ -0.0008137714751221825, 3.0823254213025337, 15.027675753685736 ], [ 1.4454417286244157, 0.07401403131083538, 14.776528224850628 ], [ 4.3371582894490786, 0.17132473118794073, 14.852689980391562 ], [ 2.891729662483697, 3.0823927677443397, 15.02764923908435 ], [ 4.337149135513514, 1.7789279647338152, 16.0428921765532 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTa6Zr6", "chemical_formula_reduced": "HTa6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ta", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzAzMA==", "lattice_vectors": [ [ 5.7834025907265225, 0, 0 ], [ -2.891701795363226, 5.720900595149595, 0 ], [ 0, 0, 24.99019923152105 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "H" ], "system_name": "Hstar" } ]
[ -19847.713606726575 ]
[]
[]
[]
[]
244
-0.86735
-19,830.387389
-16.458868
-19,847.713607
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.641194
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3007895371802554, 2.3007895371802554, 0 ], [ 2.3007895371802554, 0, 1.632842384448805 ], [ 0, 2.3007895371802554, 1.632842384448805 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "In2Os2", "chemical_formula_reduced": "InOs", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Mw==", "lattice_vectors": [ [ 4.601578674360539, 0, 0 ], [ 0, 4.601578674360539, 0 ], [ 0, 0, 3.26568476889761 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "Os", "Os" ], "system_name": "bulk" } ]
[ -9103.178297987517 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7663247334688714, 2.658337611877686, 9.999999292331042 ], [ 2.8213129003444295, 0, 9.999999292331042 ], [ 0.9450118331244414, 2.658337611877686, 9.999999292331042 ], [ 5.642625800688859, 3.982663618159239, 12.304976429214953 ], [ 1.8763010672199885, 1.324326006281553, 12.304976429214953 ], [ 2.8213129003444295, 3.982663618159239, 12.304976429214953 ], [ 4.697613967564418, 1.324326006281553, 12.304976429214953 ], [ 3.752601134440048, 2.648647912563396, 14.832625550341058 ], [ 7.5189317679085015, 5.3069941244404735, 14.83263035034072 ], [ 6.573219834833604, 2.648164212597626, 14.45321017719111 ], [ 4.696915567613842, 5.306496124475715, 14.453245377188617 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "In6Os6", "chemical_formula_reduced": "InOs", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwMA==", "lattice_vectors": [ [ 5.6426256006888735, 0, 0 ], [ 1.8900238662488684, 5.316675623755343, 0 ], [ 0, 0, 24.60995325842988 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "Os", "Os", "In", "In", "Os", "Os", "In", "In", "Os", "Os" ], "system_name": "star" } ]
[ -27303.694546072635 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.7663247334688714, 2.658337611877686, 9.999999292331042 ], [ 2.8213129003444295, 0, 9.999999292331042 ], [ 0.9450118331244414, 2.658337611877686, 9.999999292331042 ], [ 5.642625800688859, 3.982663618159239, 12.304976429214953 ], [ 1.8763010672199885, 1.324326006281553, 12.304976429214953 ], [ 2.8213129003444295, 3.982663618159239, 12.304976429214953 ], [ 4.697613967564418, 1.324326006281553, 12.304976429214953 ], [ 3.7539197343467343, 2.6490045125381605, 14.83196675038768 ], [ 7.519697067854343, 5.308119024360868, 14.831972950387243 ], [ 6.575071434702572, 2.649469512505254, 14.544219270750677 ], [ 4.697209867593015, 5.306695824461583, 14.427902478982055 ], [ 6.572769234865492, 2.64784451262025, 16.17725305518594 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIn6Os6", "chemical_formula_reduced": "HIn6Os6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "In", "Os" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0Mzk4Mw==", "lattice_vectors": [ [ 5.6426256006888735, 0, 0 ], [ 1.8900238662488684, 5.316675623755343, 0 ], [ 0, 0, 24.60995325842988 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "Os", "Os", "In", "In", "Os", "Os", "In", "In", "Os", "Os", "H" ], "system_name": "Hstar" } ]
[ -27320.79460759277 ]
[]
[]
[]
[]
246
-0.641194
-27,303.694546
-16.458868
-27,320.794608
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.191817
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.051132854847685, 2.051132854847685 ], [ 2.051132854847685, 0, 2.051132854847685 ], [ 2.051132854847685, 2.051132854847685, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CrNb3", "chemical_formula_reduced": "CrNb3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Nb" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU4OQ==", "lattice_vectors": [ [ 4.10226570969537, 0, 0 ], [ 0, 4.10226570969537, 0 ], [ 0, 0, 4.10226570969537 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Cr" ], "system_name": "bulk" } ]
[ -7237.262459629711 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4503699973618103, 2.512114522225441, 9.999999292331042 ], [ 1.4503699973618103, 2.512114522225441, 9.999999292331042 ], [ 2.9007399947236205, 0, 9.999999292331042 ], [ 2.9007399947236205, 1.6747429814836294, 12.368443524723583 ], [ 1.4503699973618103, 4.186857503709071, 12.368443524723583 ], [ -1.4503699973618103, 4.186857503709071, 12.368443524723583 ], [ 0, 1.6747429814836294, 12.368443524723583 ], [ 0.0000039999997169324165, 3.2891839672346443, 14.785720153660408 ], [ 1.3981902010544127, 0.8675088386090881, 14.785740553658965 ], [ 4.403317488390868, 0.8675034386094702, 14.78572565366002 ], [ 2.9007637947219362, 3.349506362965815, 14.208057094539834 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Nb9", "chemical_formula_reduced": "CrNb3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Nb" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDAxOQ==", "lattice_vectors": [ [ 5.801479589447269, 0, 0 ], [ -2.9007397947236346, 5.02422864445091, 0 ], [ 0, 0, 24.736887249447154 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Cr", "Nb", "Nb", "Nb", "Cr", "Nb", "Nb", "Nb", "Cr" ], "system_name": "star" } ]
[ -21704.066372258796 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4503699973618103, 2.512114522225441, 9.999999292331042 ], [ 1.4503699973618103, 2.512114522225441, 9.999999292331042 ], [ 2.9007399947236205, 0, 9.999999292331042 ], [ 2.9007399947236205, 1.6747429814836294, 12.368443524723583 ], [ 1.4503699973618103, 4.186857503709071, 12.368443524723583 ], [ -1.4503699973618103, 4.186857503709071, 12.368443524723583 ], [ 0, 1.6747429814836294, 12.368443524723583 ], [ 0.000040699997119787344, 3.2953022668016714, 14.766034455053504 ], [ 1.4034753006804026, 0.8644535388253022, 14.766162155044467 ], [ 4.398063288762692, 0.8644425388260806, 14.76601445505492 ], [ 2.9008050947190136, 3.3494812629675916, 14.766405855027221 ], [ 2.900743094723401, 3.3494828629674784, 16.415962738293196 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr3Nb9", "chemical_formula_reduced": "Cr3HNb9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Nb" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNDg1OA==", "lattice_vectors": [ [ 5.801479589447269, 0, 0 ], [ -2.9007397947236346, 5.02422864445091, 0 ], [ 0, 0, 24.736887249447154 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "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": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Cr", "Nb", "Nb", "Nb", "Cr", "Nb", "Nb", "Nb", "Cr", "H" ], "system_name": "Hstar" } ]
[ -21720.33342243315 ]
[]
[]
[]
[]
248
0.191817
-21,704.066372
-16.458868
-21,720.333422
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.893313
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8511037690031233, 1.8511037690031233, 0 ], [ 1.8511037690031233, 0, 2.2345517418676986 ], [ 0, 1.8511037690031233, 2.2345517418676986 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2V2", "chemical_formula_reduced": "TiV", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE4Mw==", "lattice_vectors": [ [ 3.7022077380062326, 0, 0 ], [ 0, 3.7022077380062326, 0 ], [ 0, 0, 4.469103683735383 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V" ], "system_name": "bulk" } ]
[ -7229.956771235502 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.617854414742556, 0, 9.999999292331042 ], [ 1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ -1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ 2.617854414742556, 1.3231779063628004, 12.25884023247987 ], [ 0, 1.3231779063628004, 12.25884023247987 ], [ -1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ 1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ -0.000022099998436051602, 2.720794607457798, 14.570259068907923 ], [ 2.617829314744333, 2.720791707458003, 14.570253768908298 ], [ 3.926838122109836, 0.017648998751035056, 14.31067828727765 ], [ 1.3089859073671242, 0.01767899874891205, 14.310660787278888 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6V6", "chemical_formula_reduced": "TiV", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc3OA==", "lattice_vectors": [ [ 5.235708629485127, 0, 0 ], [ -2.617854814742528, 5.17932063347553, 0 ], [ 0, 0, 24.517680264959754 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V" ], "system_name": "star" } ]
[ -21682.896530588663 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999231185482 ], [ -1.308927407371264, 2.589660316737765, 9.999999231185482 ], [ 1.3089269073712995, 2.589660316737765, 9.999999231185482 ], [ 2.6178543147425635, 0, 9.999999231185482 ], [ 2.6178541870059386, 1.3231779682538238, 12.258840132479877 ], [ 1.3089267796346744, 3.9128382849915893, 12.258840132479877 ], [ -1.3089275351078893, 3.9128382849915893, 12.258840132479877 ], [ -1.277366249441414e-7, 1.3231779682538238, 12.258840132479877 ], [ -0.009140130301401372, 2.7315406476707116, 14.562478856517917 ], [ 1.3086835421967966, 0.0027948598209154322, 14.278987098069614 ], [ 3.926507770338936, 0.10712919228650307, 14.39731694995615 ], [ 2.6263528313126767, 2.7314844002486325, 14.562407411997626 ], [ 3.926397582490015, 1.5959244629574698, 15.5898259767313 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6V6", "chemical_formula_reduced": "HTi6V6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "V" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MDczOA==", "lattice_vectors": [ [ 5.235708629485127, 0, 0 ], [ -2.617854814742528, 5.17932063347553, 0 ], [ 0, 0, 24.517680264959754 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "H" ], "system_name": "Hstar" } ]
[ -21700.24871075047 ]
[]
[]
[]
[]
250
-0.893313
-21,682.896531
-16.458868
-21,700.248711
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.140706
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.127086349472691, 2.127086349472691, 0 ], [ 2.127086349472691, 0, 1.4987173939404148 ], [ 0, 2.127086349472691, 1.4987173939404148 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn2Ru2", "chemical_formula_reduced": "MnRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk4NQ==", "lattice_vectors": [ [ 4.254172698945382, 0, 0 ], [ 0, 4.254172698945382, 0 ], [ 0, 0, 2.9974347878808296 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -11083.3856247026 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.4652198547771302, 2.4546728262904116, 9.999999292331042 ], [ 2.60202351586286, 0, 9.999999292331042 ], [ 0.8631963389142703, 2.4546728262904116, 9.999999292331042 ], [ 5.204047131725712, 3.686413439123946, 12.123259442074502 ], [ 1.7388272769485824, 1.2317406128335342, 12.123259442074502 ], [ 2.60202351586286, 3.686413439123946, 12.123259442074502 ], [ 4.340850792811443, 1.2317406128335342, 12.123259442074502 ], [ 3.476544953975688, 2.4626952257226913, 14.328167386039999 ], [ 0.011364499195769612, 0.008050299430305259, 14.328162486040346 ], [ 0.8746945381005784, 2.4628446257121186, 14.099113102249461 ], [ 2.6135470150473776, 0.008136299424219307, 14.099113202249455 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn6Ru6", "chemical_formula_reduced": "MnRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQxOA==", "lattice_vectors": [ [ 5.204046631725748, 0, 0 ], [ 1.7263928778285265, 4.909345652580823, 0 ], [ 0, 0, 24.246519284148977 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru" ], "system_name": "star" } ]
[ -33242.72288635163 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.4652198547771302, 2.4546728262904116, 9.999999292331042 ], [ 2.60202351586286, 0, 9.999999292331042 ], [ 0.8631963389142703, 2.4546728262904116, 9.999999292331042 ], [ 5.204047131725712, 3.686413439123946, 12.123259442074502 ], [ 1.7388272769485824, 1.2317406128335342, 12.123259442074502 ], [ 2.60202351586286, 3.686413439123946, 12.123259442074502 ], [ 4.340850792811443, 1.2317406128335342, 12.123259442074502 ], [ 3.4766484539683638, 2.4621439257617053, 14.415518279858448 ], [ 0.01051739925571625, 0.008157199422740277, 14.415652379848957 ], [ 0.8742148381345253, 2.462579625730872, 14.102744801992458 ], [ 2.6128156150991364, 0.007726699453205426, 14.074843003966983 ], [ 0.8746133381063247, 2.462672225724319, 15.757207584911253 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMn6Ru6", "chemical_formula_reduced": "HMn6Ru6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTIzMA==", "lattice_vectors": [ [ 5.204046631725748, 0, 0 ], [ 1.7263928778285265, 4.909345652580823, 0 ], [ 0, 0, 24.246519284148977 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "Mn", "Mn", "Ru", "Ru", "H" ], "system_name": "Hstar" } ]
[ -33259.04104821252 ]
[]
[]
[]
[]
255
0.140706
-33,242.722886
-16.458868
-33,259.041048
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.925412
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.044741755299963, 2.044741755299963, 0 ], [ 2.044741755299963, 0, 2.468135325337712 ], [ 0, 2.044741755299963, 2.468135325337712 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta2Zr2", "chemical_formula_reduced": "TaZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ta", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Mg==", "lattice_vectors": [ [ 4.089483710599912, 0, 0 ], [ 0, 4.089483710599912, 0 ], [ 0, 0, 4.936270650675424 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -6612.893098798818 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.891701495363247, 0, 9.999999292331042 ], [ 1.4458506976816272, 2.8604503975747906, 9.999999292331042 ], [ -1.4458506976816272, 2.8604503975747906, 9.999999292331042 ], [ 2.891701495363247, 1.461646996563772, 12.495099615760525 ], [ 0, 1.461646996563772, 12.495099615760525 ], [ -1.4458506976816272, 4.322097394138562, 12.495099615760525 ], [ 1.4458506976816272, 4.322097394138562, 12.495099615760525 ], [ 0.000011399999193257387, 3.0686726828395448, 15.019298737130777 ], [ 2.8916980953634877, 3.068682282838865, 15.019286037131675 ], [ 4.337522893046947, 0.10328619269075624, 14.790439653326423 ], [ 1.4458386976824762, 0.10329049269045194, 14.790460853324925 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta6Zr6", "chemical_formula_reduced": "TaZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ta", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5OA==", "lattice_vectors": [ [ 5.7834025907265225, 0, 0 ], [ -2.891701795363226, 5.720900595149595, 0 ], [ 0, 0, 24.99019923152105 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta" ], "system_name": "star" } ]
[ -19830.387389082167 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999305397088 ], [ -1.445850897681613, 2.8604502975747974, 9.999999305397088 ], [ 1.4458503976816484, 2.8604502975747974, 9.999999305397088 ], [ 2.8917012953632613, 0, 9.999999305397088 ], [ 2.8917011676170414, 1.4616469550284328, 12.495099615760525 ], [ 1.4458502699354283, 4.32209725260323, 12.495099615760525 ], [ -1.445851025427833, 4.32209725260323, 12.495099615760525 ], [ -1.2774621993560942e-7, 1.4616469550284328, 12.495099615760525 ], [ 0.005338236761026405, 3.04373218584135, 15.026126861137366 ], [ 1.4454349737953556, 0.13806794608101236, 14.739972036620573 ], [ 4.337187046371472, 0.05095908223651168, 14.883144011792862 ], [ 2.885627325959514, 3.0438428795469656, 15.026206829774905 ], [ 1.4454456593165905, 4.199842562275283, 16.11824912272788 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTa6Zr6", "chemical_formula_reduced": "HTa6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ta", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzA0MA==", "lattice_vectors": [ [ 5.7834025907265225, 0, 0 ], [ -2.891701795363226, 5.720900595149595, 0 ], [ 0, 0, 24.99019923152105 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "H" ], "system_name": "Hstar" } ]
[ -19847.771668744783 ]
[]
[]
[]
[]
256
-0.925412
-19,830.387389
-16.458868
-19,847.771669
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.270821
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.502491622906424, 2.502491622906424 ], [ 2.502491622906424, 0, 2.502491622906424 ], [ 2.502491622906424, 2.502491622906424, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "La3Zn", "chemical_formula_reduced": "La3Zn", "dimension_types": [ 1, 1, 1 ], "elements": [ "La", "Zn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU5MA==", "lattice_vectors": [ [ 5.004983645812819, 0, 0 ], [ 0, 5.004983645812819, 0 ], [ 0, 0, 5.004983645812819 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "La", "La", "Zn" ], "system_name": "bulk" } ]
[ -10543.388191167165 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.7695288747759255, 3.0649137831055504, 9.999999292331042 ], [ 1.7695288747759255, 3.0649137831055504, 9.999999292331042 ], [ 3.539057649551858, 0, 9.999999292331042 ], [ 3.539057649551858, 2.0432758554037003, 12.889627787840988 ], [ 1.7695288747759255, 5.108189738509243, 12.889627787840988 ], [ -1.7695288747759255, 5.108189738509243, 12.889627787840988 ], [ 0, 2.0432758554037003, 12.889627787840988 ], [ 0.00009259999344698545, 4.009332116271992, 15.797510582059136 ], [ 1.7025765795139323, 1.0600952249803464, 15.797523482058223 ], [ 5.375643719582354, 1.0601031249797872, 15.797491182060508 ], [ 3.539272049536686, 4.086528110809071, 15.465145205579605 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "La9Zn3", "chemical_formula_reduced": "La3Zn", "dimension_types": [ 1, 1, 0 ], "elements": [ "La", "Zn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDAyMQ==", "lattice_vectors": [ [ 7.078115499103702, 0, 0 ], [ -3.539057749551851, 6.129827566211101, 0 ], [ 0, 0, 25.779255175682007 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "La", "La", "Zn", "La", "La", "La", "Zn", "La", "La", "La", "Zn" ], "system_name": "star" } ]
[ -31626.184006553784 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.7695288747759255, 3.0649137831055504, 9.999999292331042 ], [ 1.7695288747759255, 3.0649137831055504, 9.999999292331042 ], [ 3.539057649551858, 0, 9.999999292331042 ], [ 3.539057649551858, 2.0432758554037003, 12.889627787840988 ], [ 1.7695288747759255, 5.108189738509243, 12.889627787840988 ], [ -1.7695288747759255, 5.108189738509243, 12.889627787840988 ], [ 0, 2.0432758554037003, 12.889627787840988 ], [ -0.0004271999697683821, 4.0121991160691035, 15.810357181150023 ], [ 1.7045003793777906, 1.058091325122156, 15.810763281121284 ], [ 5.372914519775491, 1.0582366251118736, 15.810705281125388 ], [ 3.5393429495316684, 4.082509611093447, 15.485473504141032 ], [ 3.5396756495081245, 4.086731810794655, 17.1663784851886 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HLa9Zn3", "chemical_formula_reduced": "HLa9Zn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "La", "Zn" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzMTM4Ng==", "lattice_vectors": [ [ 7.078115499103702, 0, 0 ], [ -3.539057749551851, 6.129827566211101, 0 ], [ 0, 0, 25.779255175682007 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "La", "La", "Zn", "La", "La", "La", "Zn", "La", "La", "La", "Zn", "H" ], "system_name": "Hstar" } ]
[ -31642.372052692845 ]
[]
[]
[]
[]
260
0.270821
-31,626.184007
-16.458868
-31,642.372053
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.821631
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8965623657861592, 1.8965623657861592, 0 ], [ 1.8965623657861592, 0, 2.2959422375232834 ], [ 0, 1.8965623657861592, 2.2959422375232834 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2W2", "chemical_formula_reduced": "TiW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5OQ==", "lattice_vectors": [ [ 3.7931247315723184, 0, 0 ], [ 0, 3.7931247315723184, 0 ], [ 0, 0, 4.591884675046553 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "W", "W" ], "system_name": "bulk" } ]
[ -7629.887120537111 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.682177310190624, 0, 9.999999292331042 ], [ 1.3410886050953157, 2.6588956118381977, 9.999999292331042 ], [ -1.3410886050953157, 2.6588956118381977, 9.999999292331042 ], [ 2.682177310190624, 1.3528314042643141, 12.316013528433892 ], [ 0, 1.3528314042643141, 12.316013528433892 ], [ -1.3410886050953157, 4.011727016102513, 12.316013528433892 ], [ 1.3410886050953157, 4.011727016102513, 12.316013528433892 ], [ -0.00007129999495432033, 2.753178905166062, 14.708484559126132 ], [ 2.6821044101957834, 2.7531818051658563, 14.708479759126472 ], [ 4.023224715288856, 0.08649099387930041, 14.518477472572345 ], [ 1.3410454050983727, 0.08648659387961179, 14.518476672572401 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6W6", "chemical_formula_reduced": "TiW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk4Ng==", "lattice_vectors": [ [ 5.364354620381248, 0, 0 ], [ -2.6821768101906596, 5.317791623676367, 0 ], [ 0, 0, 24.63202725686777 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W" ], "system_name": "star" } ]
[ -22880.383081904773 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999335300249 ], [ -1.3410884050953298, 2.6588958118381836, 9.999999335300249 ], [ 1.3410889050952943, 2.6588958118381836, 9.999999335300249 ], [ 2.682177310190624, 0, 9.999999335300249 ], [ 2.6821774373892335, 1.3528315013228034, 12.316013628433884 ], [ 1.3410890322939042, 4.0117273131609865, 12.316013628433884 ], [ -1.3410882778967195, 4.0117273131609865, 12.316013628433884 ], [ 1.2719860997822963e-7, 1.3528315013228034, 12.316013628433884 ], [ -0.00103368373326429, 2.6876650113443565, 14.727637159997078 ], [ 1.311719221375879, 0.058501642515892065, 14.539776693517808 ], [ 4.0497468096772495, 0.05880928207911336, 14.539717379596173 ], [ 2.681138941799245, 2.7279507288226768, 14.679470142081284 ], [ -0.0009326002126930355, 4.545125168756537, 15.682479518173444 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6W6", "chemical_formula_reduced": "HTi6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4NTUzNw==", "lattice_vectors": [ [ 5.364354620381248, 0, 0 ], [ -2.6821768101906596, 5.317791623676367, 0 ], [ 0, 0, 24.63202725686777 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "H" ], "system_name": "Hstar" } ]
[ -22897.6635808868 ]
[]
[]
[]
[]
263
-0.821631
-22,880.383082
-16.458868
-22,897.663581
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.927592
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8511037690031233, 1.8511037690031233, 0 ], [ 1.8511037690031233, 0, 2.2345517418676986 ], [ 0, 1.8511037690031233, 2.2345517418676986 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2V2", "chemical_formula_reduced": "TiV", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE4Mw==", "lattice_vectors": [ [ 3.7022077380062326, 0, 0 ], [ 0, 3.7022077380062326, 0 ], [ 0, 0, 4.469103683735383 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V" ], "system_name": "bulk" } ]
[ -7229.956771235502 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.617854414742556, 0, 9.999999292331042 ], [ 1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ -1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ 2.617854414742556, 1.3231779063628004, 12.25884023247987 ], [ 0, 1.3231779063628004, 12.25884023247987 ], [ -1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ 1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ -0.000022099998436051602, 2.720794607457798, 14.570259068907923 ], [ 2.617829314744333, 2.720791707458003, 14.570253768908298 ], [ 3.926838122109836, 0.017648998751035056, 14.31067828727765 ], [ 1.3089859073671242, 0.01767899874891205, 14.310660787278888 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6V6", "chemical_formula_reduced": "TiV", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc3OA==", "lattice_vectors": [ [ 5.235708629485127, 0, 0 ], [ -2.617854814742528, 5.17932063347553, 0 ], [ 0, 0, 24.517680264959754 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V" ], "system_name": "star" } ]
[ -21682.896530588663 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999231185482 ], [ -1.308927407371264, 2.589660316737765, 9.999999231185482 ], [ 1.3089269073712995, 2.589660316737765, 9.999999231185482 ], [ 2.6178543147425635, 0, 9.999999231185482 ], [ 2.6178541870059386, 1.3231779682538238, 12.258840132479877 ], [ 1.3089267796346744, 3.9128382849915893, 12.258840132479877 ], [ -1.3089275351078893, 3.9128382849915893, 12.258840132479877 ], [ -1.277366249441414e-7, 1.3231779682538238, 12.258840132479877 ], [ -0.01002588619598499, 2.700813059079063, 14.572111485328815 ], [ 1.308642825280078, -0.009524599727380595, 14.39841529299666 ], [ 3.926560571281089, 0.06511109388020768, 14.24192504476781 ], [ 2.627098286637854, 2.7005734429892763, 14.571842992212233 ], [ -1.3092885014066364, 3.7317042196333725, 15.636272147636838 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6V6", "chemical_formula_reduced": "HTi6V6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "V" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MDc0OA==", "lattice_vectors": [ [ 5.235708629485127, 0, 0 ], [ -2.617854814742528, 5.17932063347553, 0 ], [ 0, 0, 24.517680264959754 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "H" ], "system_name": "Hstar" } ]
[ -21700.282990019183 ]
[]
[]
[]
[]
271
-0.927592
-21,682.896531
-16.458868
-21,700.28299
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.926078
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8965623657861592, 1.8965623657861592, 0 ], [ 1.8965623657861592, 0, 2.2959422375232834 ], [ 0, 1.8965623657861592, 2.2959422375232834 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2W2", "chemical_formula_reduced": "TiW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5OQ==", "lattice_vectors": [ [ 3.7931247315723184, 0, 0 ], [ 0, 3.7931247315723184, 0 ], [ 0, 0, 4.591884675046553 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "W", "W" ], "system_name": "bulk" } ]
[ -7629.887120537111 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.682177310190624, 0, 9.999999292331042 ], [ 1.3410886050953157, 2.6588956118381977, 9.999999292331042 ], [ -1.3410886050953157, 2.6588956118381977, 9.999999292331042 ], [ 2.682177310190624, 1.3528314042643141, 12.316013528433892 ], [ 0, 1.3528314042643141, 12.316013528433892 ], [ -1.3410886050953157, 4.011727016102513, 12.316013528433892 ], [ 1.3410886050953157, 4.011727016102513, 12.316013528433892 ], [ -0.00007129999495432033, 2.753178905166062, 14.708484559126132 ], [ 2.6821044101957834, 2.7531818051658563, 14.708479759126472 ], [ 4.023224715288856, 0.08649099387930041, 14.518477472572345 ], [ 1.3410454050983727, 0.08648659387961179, 14.518476672572401 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6W6", "chemical_formula_reduced": "TiW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk4Ng==", "lattice_vectors": [ [ 5.364354620381248, 0, 0 ], [ -2.6821768101906596, 5.317791623676367, 0 ], [ 0, 0, 24.63202725686777 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W" ], "system_name": "star" } ]
[ -22880.383081904773 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999335300249 ], [ -1.3410884050953298, 2.6588958118381836, 9.999999335300249 ], [ 1.3410889050952943, 2.6588958118381836, 9.999999335300249 ], [ 2.682177310190624, 0, 9.999999335300249 ], [ 2.6821774373892335, 1.3528315013228034, 12.316013628433884 ], [ 1.3410890322939042, 4.0117273131609865, 12.316013628433884 ], [ -1.3410882778967195, 4.0117273131609865, 12.316013628433884 ], [ 1.2719860997822963e-7, 1.3528315013228034, 12.316013628433884 ], [ -0.0008338299103123337, 2.795679197135727, 14.716252434055173 ], [ 1.3587303598258733, 0.08525736126180077, 14.540282093453063 ], [ 4.003754933113981, 0.08528362051683848, 14.540174082013541 ], [ 2.68128326075614, 2.774818771548243, 14.675285234546424 ], [ -0.0007795765976527647, 0.9226305876671086, 15.67107080063699 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6W6", "chemical_formula_reduced": "HTi6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4NTUwNw==", "lattice_vectors": [ [ 5.364354620381248, 0, 0 ], [ -2.6821768101906596, 5.317791623676367, 0 ], [ 0, 0, 24.63202725686777 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "Ti", "W", "W", "Ti", "H" ], "system_name": "Hstar" } ]
[ -22897.76802783812 ]
[]
[]
[]
[]
274
-0.926078
-22,880.383082
-16.458868
-22,897.768028
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.373053
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9580130614374838, 1.9580130614374838, 0 ], [ 1.9580130614374838, 0, 1.9619933611558105 ], [ 0, 1.9580130614374838, 1.9619933611558105 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Mo2", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxMg==", "lattice_vectors": [ [ 3.916025722874996, 0, 0 ], [ 0, 3.916025722874996, 0 ], [ 0, 0, 3.923986722311621 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -8800.585833313577 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7690128040455457, 0, 9.999999292331042 ], [ 1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ -1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ 2.7690128040455457, 1.596506387020191, 12.262431432225732 ], [ 0, 1.596506387020191, 12.262431432225732 ], [ -1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ 1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ -9.999999292331041e-8, 3.2295607714539933, 14.430615878790038 ], [ 2.7690127040455526, 3.229564571453724, 14.430616678789981 ], [ 4.15352270606807, 0.8734124381913086, 14.43987017813514 ], [ 1.3845036020229708, 0.873413338191245, 14.439870278135132 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Mo6", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5Mg==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir" ], "system_name": "star" } ]
[ -26392.814615914747 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999482880412 ], [ -1.3845064020227729, 2.401315830066321, 9.999999482880412 ], [ 1.3845064020227729, 2.401315830066321, 9.999999482880412 ], [ 2.7690128040455457, 0, 9.999999482880412 ], [ 2.7690128068145583, 1.5965064874483998, 12.262431632225717 ], [ 1.3845064047917859, 3.997822317514721, 12.262431632225717 ], [ -1.3845063992537598, 3.997822317514721, 12.262431632225717 ], [ 2.7690126858104236e-9, 1.5965064874483998, 12.262431632225717 ], [ -0.00007559404955026494, 3.2170326743817834, 14.42287098194512 ], [ 1.367034008761604, 0.856958271854727, 14.466145691771962 ], [ 4.1707257741002985, 0.8568896422483037, 14.466181424497737 ], [ 2.7690784462630784, 3.256321447940671, 14.438190977330251 ], [ 2.7687946750619075, 1.4940522536112164, 15.509358598733632 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIr6Mo6", "chemical_formula_reduced": "HIr6Mo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0OTY3NQ==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "H" ], "system_name": "Hstar" } ]
[ -26409.64653673038 ]
[]
[]
[]
[]
276
-0.373053
-26,392.814616
-16.458868
-26,409.646537
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.890908
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.044741755299963, 2.044741755299963, 0 ], [ 2.044741755299963, 0, 2.468135325337712 ], [ 0, 2.044741755299963, 2.468135325337712 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta2Zr2", "chemical_formula_reduced": "TaZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ta", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Mg==", "lattice_vectors": [ [ 4.089483710599912, 0, 0 ], [ 0, 4.089483710599912, 0 ], [ 0, 0, 4.936270650675424 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -6612.893098798818 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.891701495363247, 0, 9.999999292331042 ], [ 1.4458506976816272, 2.8604503975747906, 9.999999292331042 ], [ -1.4458506976816272, 2.8604503975747906, 9.999999292331042 ], [ 2.891701495363247, 1.461646996563772, 12.495099615760525 ], [ 0, 1.461646996563772, 12.495099615760525 ], [ -1.4458506976816272, 4.322097394138562, 12.495099615760525 ], [ 1.4458506976816272, 4.322097394138562, 12.495099615760525 ], [ 0.000011399999193257387, 3.0686726828395448, 15.019298737130777 ], [ 2.8916980953634877, 3.068682282838865, 15.019286037131675 ], [ 4.337522893046947, 0.10328619269075624, 14.790439653326423 ], [ 1.4458386976824762, 0.10329049269045194, 14.790460853324925 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta6Zr6", "chemical_formula_reduced": "TaZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ta", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5OA==", "lattice_vectors": [ [ 5.7834025907265225, 0, 0 ], [ -2.891701795363226, 5.720900595149595, 0 ], [ 0, 0, 24.99019923152105 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta" ], "system_name": "star" } ]
[ -19830.387389082167 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999305397088 ], [ -1.445850897681613, 2.8604502975747974, 9.999999305397088 ], [ 1.4458503976816484, 2.8604502975747974, 9.999999305397088 ], [ 2.8917012953632613, 0, 9.999999305397088 ], [ 2.8917011676170414, 1.4616469550284328, 12.495099615760525 ], [ 1.4458502699354283, 4.32209725260323, 12.495099615760525 ], [ -1.445851025427833, 4.32209725260323, 12.495099615760525 ], [ -1.2774621993560942e-7, 1.4616469550284328, 12.495099615760525 ], [ -0.0005099292481747231, 2.9875856769901863, 15.052991500242648 ], [ 1.4313690066435374, 0.07705271626645206, 14.81409869029689 ], [ 4.35106470320337, 0.07705578839007167, 14.814164214599273 ], [ 2.8912071314966488, 3.0226616798818693, 15.006688734469112 ], [ -0.0004605555340386758, 4.996623773022431, 15.958594536779852 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTa6Zr6", "chemical_formula_reduced": "HTa6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ta", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzA1MA==", "lattice_vectors": [ [ 5.7834025907265225, 0, 0 ], [ -2.891701795363226, 5.720900595149595, 0 ], [ 0, 0, 24.99019923152105 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "Zr", "Ta", "Ta", "Zr", "H" ], "system_name": "Hstar" } ]
[ -19847.737165118215 ]
[]
[]
[]
[]
281
-0.890908
-19,830.387389
-16.458868
-19,847.737165
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.549333
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.013902257482379, 2.013902257482379, 0 ], [ 2.013902257482379, 0, 2.056817554445396 ], [ 0, 2.013902257482379, 2.056817554445396 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga2Ta2", "chemical_formula_reduced": "GaTa", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4NQ==", "lattice_vectors": [ [ 4.027804714964743, 0, 0 ], [ 0, 4.027804714964743, 0 ], [ 0, 0, 4.113634708890821 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -15234.946498107347 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.848054098452038, 0, 9.999999292331042 ], [ 1.4240270992260156, 2.501671322964474, 9.999999292331042 ], [ -1.4240270992260156, 2.501671322964474, 9.999999292331042 ], [ 2.848054098452038, 1.6211986852727933, 12.341607126622714 ], [ 0, 1.6211986852727933, 12.341607126622714 ], [ -1.4240270992260156, 4.122870008237267, 12.341607126622714 ], [ 1.4240270992260156, 4.122870008237267, 12.341607126622714 ], [ 0.000029799997891146506, 3.243617770459223, 14.952122441884635 ], [ 2.8480365984532767, 3.2436108704597113, 14.952112941885307 ], [ 4.272081097678061, 0.7311929482557411, 14.565933669214017 ], [ 1.4240317992256828, 0.7311829482564489, 14.56591876921507 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga6Ta6", "chemical_formula_reduced": "GaTa", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwNA==", "lattice_vectors": [ [ 5.696108596904048, 0, 0 ], [ -2.8480537984520593, 5.003342645928948, 0 ], [ 0, 0, 24.683214253245428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta" ], "system_name": "star" } ]
[ -45698.78699410233 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999301889346 ], [ -1.4240268992260297, 2.501671322964474, 9.999999301889346 ], [ 1.4240273992259942, 2.501671322964474, 9.999999301889346 ], [ 2.848054298452024, 0, 9.999999301889346 ], [ 2.8480544576155165, 1.6211986795529252, 12.341607126622714 ], [ 1.4240275583894868, 4.1228700025173985, 12.341607126622714 ], [ -1.424026740062537, 4.1228700025173985, 12.341607126622714 ], [ 1.5916349260791662e-7, 1.6211986795529252, 12.341607126622714 ], [ 0.00013049611743110034, 3.288635059706917, 14.933838312181763 ], [ 1.3920689212636268, 0.7132557687349929, 14.608866394871738 ], [ 4.3040186002075025, 0.7134135141219335, 14.608693217440537 ], [ 2.847783590232802, 3.128368418359989, 14.795903895173563 ], [ 0.00007146368690175153, 0.5445786284804812, 15.962511340235409 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HGa6Ta6", "chemical_formula_reduced": "Ga6HTa6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Ta" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzE0MA==", "lattice_vectors": [ [ 5.696108596904048, 0, 0 ], [ -2.8480537984520593, 5.003342645928948, 0 ], [ 0, 0, 24.683214253245428 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "H" ], "system_name": "Hstar" } ]
[ -45715.795195160696 ]
[]
[]
[]
[]
283
-0.549333
-45,698.786994
-16.458868
-45,715.795195
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.900235
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8511037690031233, 1.8511037690031233, 0 ], [ 1.8511037690031233, 0, 2.2345517418676986 ], [ 0, 1.8511037690031233, 2.2345517418676986 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2V2", "chemical_formula_reduced": "TiV", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE4Mw==", "lattice_vectors": [ [ 3.7022077380062326, 0, 0 ], [ 0, 3.7022077380062326, 0 ], [ 0, 0, 4.469103683735383 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V" ], "system_name": "bulk" } ]
[ -7229.956771235502 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.617854414742556, 0, 9.999999292331042 ], [ 1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ -1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ 2.617854414742556, 1.3231779063628004, 12.25884023247987 ], [ 0, 1.3231779063628004, 12.25884023247987 ], [ -1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ 1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ -0.000022099998436051602, 2.720794607457798, 14.570259068907923 ], [ 2.617829314744333, 2.720791707458003, 14.570253768908298 ], [ 3.926838122109836, 0.017648998751035056, 14.31067828727765 ], [ 1.3089859073671242, 0.01767899874891205, 14.310660787278888 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6V6", "chemical_formula_reduced": "TiV", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc3OA==", "lattice_vectors": [ [ 5.235708629485127, 0, 0 ], [ -2.617854814742528, 5.17932063347553, 0 ], [ 0, 0, 24.517680264959754 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V" ], "system_name": "star" } ]
[ -21682.896530588663 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.617854414742556, 0, 9.999999292331042 ], [ 1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ -1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ 2.617854414742556, 1.3231779063628004, 12.25884023247987 ], [ 0, 1.3231779063628004, 12.25884023247987 ], [ -1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ 1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ 0.006164199563778701, 2.69717590912922, 14.579300368268097 ], [ 2.624113414299626, 2.6621003116114115, 14.54108967097215 ], [ 1.3219025064530565, 5.174559733812445, 14.329836985921848 ], [ -1.308507507400979, 5.175344033756942, 14.330124485901502 ], [ 0.006223799559560994, 4.472522283493459, 15.503910202836325 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6V6", "chemical_formula_reduced": "HTi6V6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "V" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTk2NA==", "lattice_vectors": [ [ 5.235708629485127, 0, 0 ], [ -2.617854814742528, 5.17932063347553, 0 ], [ 0, 0, 24.517680264959754 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "H" ], "system_name": "Hstar" } ]
[ -21700.25563319047 ]
[]
[]
[]
[]
284
-0.900235
-21,682.896531
-16.458868
-21,700.255633
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.605153
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9580130614374838, 1.9580130614374838, 0 ], [ 1.9580130614374838, 0, 1.9619933611558105 ], [ 0, 1.9580130614374838, 1.9619933611558105 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Mo2", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxMg==", "lattice_vectors": [ [ 3.916025722874996, 0, 0 ], [ 0, 3.916025722874996, 0 ], [ 0, 0, 3.923986722311621 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -8800.585833313577 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7690128040455457, 0, 9.999999292331042 ], [ 1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ -1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ 2.7690128040455457, 1.596506387020191, 12.262431432225732 ], [ 0, 1.596506387020191, 12.262431432225732 ], [ -1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ 1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ -9.999999292331041e-8, 3.2295607714539933, 14.430615878790038 ], [ 2.7690127040455526, 3.229564571453724, 14.430616678789981 ], [ 4.15352270606807, 0.8734124381913086, 14.43987017813514 ], [ 1.3845036020229708, 0.873413338191245, 14.439870278135132 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Mo6", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5Mg==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir" ], "system_name": "star" } ]
[ -26392.814615914747 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999482880412 ], [ -1.3845064020227729, 2.401315830066321, 9.999999482880412 ], [ 1.3845064020227729, 2.401315830066321, 9.999999482880412 ], [ 2.7690128040455457, 0, 9.999999482880412 ], [ 2.7690128068145583, 1.5965064874483998, 12.262431632225717 ], [ 1.3845064047917859, 3.997822317514721, 12.262431632225717 ], [ -1.3845063992537598, 3.997822317514721, 12.262431632225717 ], [ 2.7690126858104236e-9, 1.5965064874483998, 12.262431632225717 ], [ -0.010645367271679307, 3.2312794266620894, 14.43282839525371 ], [ 1.3844739104265302, 0.8384614643052087, 14.46153987340117 ], [ 4.153498313866713, 0.8850587050271144, 14.42881767269003 ], [ 2.7795626819106776, 3.231238743569296, 14.432820228474242 ], [ 1.3843077253540828, 2.240271948922929, 15.593732319667675 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIr6Mo6", "chemical_formula_reduced": "HIr6Mo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1MzY5Nw==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "H" ], "system_name": "Hstar" } ]
[ -26409.878636501177 ]
[]
[]
[]
[]
289
-0.605153
-26,392.814616
-16.458868
-26,409.878637
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.509177
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8961101658181598, 1.8961101658181598, 0 ], [ 1.8961101658181598, 0, 1.8361159700637633 ], [ 0, 1.8961101658181598, 1.8361159700637633 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Os2", "chemical_formula_reduced": "CrOs", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQ1OQ==", "lattice_vectors": [ [ 3.792220731636292, 0, 0 ], [ 0, 3.792220731636292, 0 ], [ 0, 0, 3.672231740127541 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Os", "Os" ], "system_name": "bulk" } ]
[ -10235.047633902255 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.9166709228293373, 2.3097993365426595, 9.999999292331042 ], [ 2.6394206132163833, 0, 9.999999292331042 ], [ 1.2772503096129542, 2.3097993365426595, 9.999999292331042 ], [ 5.278841226432767, 3.1131192796941964, 12.165605439077806 ], [ 1.3621703036034292, 0.8033199431515373, 12.165605439077806 ], [ 2.6394206132163833, 3.1131192796941964, 12.165605439077806 ], [ 4.001590916819812, 0.8033199431515373, 12.165605439077806 ], [ 2.6764071105989635, 1.5783738883033716, 14.207303694593149 ], [ 6.592744833451881, 3.887971124860333, 14.207334894590941 ], [ 5.332707422620823, 1.5888991875585288, 14.262511790686244 ], [ 3.971039918981812, 3.8978506241611917, 14.262511790686244 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Os6", "chemical_formula_reduced": "CrOs", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjI4MA==", "lattice_vectors": [ [ 5.2788416264327385, 0, 0 ], [ 2.5545008192258942, 4.619598673085319, 0 ], [ 0, 0, 24.331211278155585 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Os", "Os", "Cr", "Cr", "Os", "Os", "Cr", "Cr", "Os", "Os" ], "system_name": "star" } ]
[ -30697.249911239098 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999488182453 ], [ 1.2772504096129471, 2.3097993365426595, 9.999999488182453 ], [ 2.6394208132163692, 0, 9.999999488182453 ], [ 3.9166712228293163, 2.3097993365426595, 9.999999488182453 ], [ 5.278841628073695, 3.1131193292835015, 12.165605639077793 ], [ 4.001591218460748, 0.8033199927408418, 12.165605639077793 ], [ 2.6394208148573255, 3.1131193292835015, 12.165605639077793 ], [ 1.3621704052443782, 0.8033199927408418, 12.165605639077793 ], [ 2.658388541874759, 1.5676869150636046, 14.187489855399042 ], [ 3.9964782848630307, 3.882241287673247, 14.285352420280908 ], [ 5.331291847787199, 1.6188710197124911, 14.285366216077705 ], [ 6.569640236090176, 3.874350431070184, 14.206791440337833 ], [ 0.07411606922849749, 0.04382623424273122, 15.31367023717963 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Os6", "chemical_formula_reduced": "Cr6HOs6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Os" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1NDU2Nw==", "lattice_vectors": [ [ 5.2788416264327385, 0, 0 ], [ 2.5545008192258942, 4.619598673085319, 0 ], [ 0, 0, 24.331211278155585 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Os", "Os", "Cr", "Cr", "Os", "Os", "Cr", "Cr", "Os", "Os", "Cr", "H" ], "system_name": "Hstar" } ]
[ -30714.21795605012 ]
[]
[]
[]
[]
292
-0.509177
-30,697.249911
-16.458868
-30,714.217956
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.041843
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.013902257482379, 2.013902257482379, 0 ], [ 2.013902257482379, 0, 2.056817554445396 ], [ 0, 2.013902257482379, 2.056817554445396 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga2Ta2", "chemical_formula_reduced": "GaTa", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4NQ==", "lattice_vectors": [ [ 4.027804714964743, 0, 0 ], [ 0, 4.027804714964743, 0 ], [ 0, 0, 4.113634708890821 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -15234.946498107347 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.848054098452038, 0, 9.999999292331042 ], [ 1.4240270992260156, 2.501671322964474, 9.999999292331042 ], [ -1.4240270992260156, 2.501671322964474, 9.999999292331042 ], [ 2.848054098452038, 1.6211986852727933, 12.341607126622714 ], [ 0, 1.6211986852727933, 12.341607126622714 ], [ -1.4240270992260156, 4.122870008237267, 12.341607126622714 ], [ 1.4240270992260156, 4.122870008237267, 12.341607126622714 ], [ 0.000029799997891146506, 3.243617770459223, 14.952122441884635 ], [ 2.8480365984532767, 3.2436108704597113, 14.952112941885307 ], [ 4.272081097678061, 0.7311929482557411, 14.565933669214017 ], [ 1.4240317992256828, 0.7311829482564489, 14.56591876921507 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga6Ta6", "chemical_formula_reduced": "GaTa", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwNA==", "lattice_vectors": [ [ 5.696108596904048, 0, 0 ], [ -2.8480537984520593, 5.003342645928948, 0 ], [ 0, 0, 24.683214253245428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta" ], "system_name": "star" } ]
[ -45698.78699410233 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999301889346 ], [ -1.4240268992260297, 2.501671322964474, 9.999999301889346 ], [ 1.4240273992259942, 2.501671322964474, 9.999999301889346 ], [ 2.848054298452024, 0, 9.999999301889346 ], [ 2.8480544576155165, 1.6211986795529252, 12.341607126622714 ], [ 1.4240275583894868, 4.1228700025173985, 12.341607126622714 ], [ -1.424026740062537, 4.1228700025173985, 12.341607126622714 ], [ 1.5916349260791662e-7, 1.6211986795529252, 12.341607126622714 ], [ -0.018497773819391883, 3.24825815960441, 14.876411604744089 ], [ 1.4239439053695089, 0.7887275150919862, 14.548913088939889 ], [ 4.271856220680244, 0.7693305363088784, 14.664823290950276 ], [ 2.8663889925373343, 3.2481967485767744, 14.87627673566141 ], [ 4.270476782957342, -0.08277281907629613, 16.262353622679203 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HGa6Ta6", "chemical_formula_reduced": "Ga6HTa6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Ta" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzE1MA==", "lattice_vectors": [ [ 5.696108596904048, 0, 0 ], [ -2.8480537984520593, 5.003342645928948, 0 ], [ 0, 0, 24.683214253245428 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "H" ], "system_name": "Hstar" } ]
[ -45715.28770502852 ]
[]
[]
[]
[]
295
-0.041843
-45,698.786994
-16.458868
-45,715.287705
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.300394
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.749414876199331, 1.749414876199331, 0 ], [ 1.749414876199331, 0, 1.809498371947408 ], [ 0, 1.749414876199331, 1.809498371947408 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co2Ni2", "chemical_formula_reduced": "CoNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Ng==", "lattice_vectors": [ [ 3.498829752398662, 0, 0 ], [ 0, 3.498829752398662, 0 ], [ 0, 0, 3.618996743894816 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ni", "Ni" ], "system_name": "bulk" } ]
[ -17524.598545349356 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.4740498249191614, 0, 9.999999292331042 ], [ 1.2370249124595807, 2.1919451448828355, 9.999999292331042 ], [ -1.2370249124595807, 2.1919451448828355, 9.999999292331042 ], [ 2.4740498249191614, 1.3962308011930733, 12.04241504779561 ], [ 0, 1.3962308011930733, 12.04241504779561 ], [ -1.2370249124595807, 3.588175946075909, 12.04241504779561 ], [ 1.2370249124595807, 3.588175946075909, 12.04241504779561 ], [ 6.99999950463173e-7, 2.8068772013659995, 14.045183706065878 ], [ 2.4740501249191404, 2.806736201375978, 14.04476030609584 ], [ 3.7109220373895484, 0.629561355447894, 14.054311905419903 ], [ 1.2371696124493408, 0.6295472554488919, 14.054334805418284 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Co6Ni6", "chemical_formula_reduced": "CoNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwNg==", "lattice_vectors": [ [ 4.948099649838323, 0, 0 ], [ -2.4740498249191614, 4.383890689765643, 0 ], [ 0, 0, 24.084830295591203 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Ni", "Ni", "Co", "Co", "Ni", "Ni", "Co", "Co", "Ni", "Ni" ], "system_name": "star" } ]
[ -52567.64798469394 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.130960434683755, 0.7821631808625598, 9.999999356600766 ], [ 4.8638321705199905, 2.936779028387073, 9.999999356600766 ], [ 2.346918348634182, 2.936779028387073, 9.999999356600766 ], [ 3.6478742565695637, 0.7821631808625598, 9.999999356600766 ], [ 4.948829907145805, 1.4683895141935366, 12.042415147795602 ], [ 2.4319160852599953, 1.4683895141935366, 12.042415147795602 ], [ 3.6478739992104225, 3.6230053617180507, 12.042415147795602 ], [ 6.1647878210962315, 3.6230053617180507, 12.042415147795602 ], [ 2.484809074445458, 0.03410072149714962, 14.085698378238362 ], [ -0.0028823535622647667, 0.027414599474513756, 14.06957628185646 ], [ 1.1959974130270778, 2.167553096176329, 14.069733989325234 ], [ 3.695246775197978, 2.1897639062389866, 14.041878365744074 ], [ 6.175645294239191, 3.6256813041068106, 15.025691587831044 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCo6Ni6", "chemical_formula_reduced": "Co6HNi6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Co", "H", "Ni" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1NTY5NQ==", "lattice_vectors": [ [ 5.033827643771618, 0, 0 ], [ 2.431915827900854, 4.309231695049028, 0 ], [ 0, 0, 24.084830295591203 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Co", "Ni", "Co", "Ni", "Co", "Co", "Ni", "Ni", "Co", "Co", "Ni", "H" ], "system_name": "Hstar" } ]
[ -52584.40724608055 ]
[]
[]
[]
[]
297
-0.300394
-52,567.647985
-16.458868
-52,584.407246
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.829806
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.286417438197324, 2.286417438197324, 0 ], [ 2.286417438197324, 0, 1.5768194884133717 ], [ 0, 2.286417438197324, 1.5768194884133717 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Hf2", "chemical_formula_reduced": "CrHf", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Hf" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Nw==", "lattice_vectors": [ [ 4.572834676394662, 0, 0 ], [ 0, 4.572834676394662, 0 ], [ 0, 0, 3.1536387768267575 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Hf", "Hf" ], "system_name": "bulk" } ]
[ -9167.239669590599 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.672626540099602, 2.6291972139398614, 9.999999292331042 ], [ 2.777421503450488, 0, 9.999999292331042 ], [ 0.895205036649114, 2.6291972139398614, 9.999999292331042 ], [ 5.554843006900976, 3.976657418584279, 12.257659332563438 ], [ 1.882216466801374, 1.3474602046444175, 12.257659332563438 ], [ 2.777421503450488, 3.976657418584279, 12.257659332563438 ], [ 4.659637970251862, 1.3474602046444175, 12.257659332563438 ], [ 3.7440355350462085, 2.6803152103223993, 14.378853982453066 ], [ 0.07163209493081865, 0.051280996371002814, 14.378915782448694 ], [ 0.9535911325173109, 2.670783510996928, 14.498623173977371 ], [ 2.83560319933315, 0.04186609703726607, 14.498618173977727 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Hf6", "chemical_formula_reduced": "CrHf", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Hf" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwOA==", "lattice_vectors": [ [ 5.554842606901004, 0, 0 ], [ 1.790409873298242, 5.258394627879709, 0 ], [ 0, 0, 24.515318265126904 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf" ], "system_name": "star" } ]
[ -27493.679545819457 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999100801856 ], [ 0.895204936649121, 2.6291973139398546, 9.999999100801856 ], [ 2.777421303450502, 0, 9.999999100801856 ], [ 3.672626240099623, 2.6291973139398546, 9.999999100801856 ], [ 5.554842501879597, 3.9766575824782575, 12.257659132563452 ], [ 4.659637565230476, 1.3474602685384027, 12.257659132563452 ], [ 2.7774211984290953, 3.9766575824782575, 12.257659132563452 ], [ 1.8822162617799743, 1.3474602685384027, 12.257659132563452 ], [ 3.7056485505910093, 2.6169299525285274, 14.427869028076463 ], [ 2.784358810908044, 0.005082858898411828, 14.512297528772281 ], [ 0.963199166880337, 2.6780002536286314, 14.497576276276618 ], [ -0.0007383394753760035, 0.03499847591019633, 14.427887610687707 ], [ 4.477886786469947, 1.2175111606515785, 15.372591626925212 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Hf6", "chemical_formula_reduced": "Cr6HHf6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Hf" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzE5MA==", "lattice_vectors": [ [ 5.554842606901004, 0, 0 ], [ 1.790409873298242, 5.258394627879709, 0 ], [ 0, 0, 24.515318265126904 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "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": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "Cr", "H" ], "system_name": "Hstar" } ]
[ -27510.96821923726 ]
[]
[]
[]
[]
299
-0.829806
-27,493.679546
-16.458868
-27,510.968219
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.985096
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.286417438197324, 2.286417438197324, 0 ], [ 2.286417438197324, 0, 1.5768194884133717 ], [ 0, 2.286417438197324, 1.5768194884133717 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Hf2", "chemical_formula_reduced": "CrHf", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Hf" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Nw==", "lattice_vectors": [ [ 4.572834676394662, 0, 0 ], [ 0, 4.572834676394662, 0 ], [ 0, 0, 3.1536387768267575 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Hf", "Hf" ], "system_name": "bulk" } ]
[ -9167.239669590599 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.672626540099602, 2.6291972139398614, 9.999999292331042 ], [ 2.777421503450488, 0, 9.999999292331042 ], [ 0.895205036649114, 2.6291972139398614, 9.999999292331042 ], [ 5.554843006900976, 3.976657418584279, 12.257659332563438 ], [ 1.882216466801374, 1.3474602046444175, 12.257659332563438 ], [ 2.777421503450488, 3.976657418584279, 12.257659332563438 ], [ 4.659637970251862, 1.3474602046444175, 12.257659332563438 ], [ 3.7440355350462085, 2.6803152103223993, 14.378853982453066 ], [ 0.07163209493081865, 0.051280996371002814, 14.378915782448694 ], [ 0.9535911325173109, 2.670783510996928, 14.498623173977371 ], [ 2.83560319933315, 0.04186609703726607, 14.498618173977727 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Hf6", "chemical_formula_reduced": "CrHf", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Hf" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwOA==", "lattice_vectors": [ [ 5.554842606901004, 0, 0 ], [ 1.790409873298242, 5.258394627879709, 0 ], [ 0, 0, 24.515318265126904 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf" ], "system_name": "star" } ]
[ -27493.679545819457 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.672626540099602, 2.6291972139398614, 9.999999292331042 ], [ 2.777421503450488, 0, 9.999999292331042 ], [ 0.895205036649114, 2.6291972139398614, 9.999999292331042 ], [ 5.554843006900976, 3.976657418584279, 12.257659332563438 ], [ 1.882216466801374, 1.3474602046444175, 12.257659332563438 ], [ 2.777421503450488, 3.976657418584279, 12.257659332563438 ], [ 4.659637970251862, 1.3474602046444175, 12.257659332563438 ], [ 3.7584847340236833, 2.690677509589092, 14.406902980468127 ], [ 0.12854819090304292, 0.09199649348969327, 14.338204485329706 ], [ 0.9501855327583146, 2.686623009876016, 14.520407772435744 ], [ 2.84954049834685, 0.03355789762521159, 14.520396172436564 ], [ 4.858601956171798, 3.4782281538565734, 15.598497396142681 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Hf6", "chemical_formula_reduced": "Cr6HHf6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Hf" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0Mzk5MQ==", "lattice_vectors": [ [ 5.554842606901004, 0, 0 ], [ 1.790409873298242, 5.258394627879709, 0 ], [ 0, 0, 24.515318265126904 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "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": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "H" ], "system_name": "Hstar" } ]
[ -27511.123509026645 ]
[]
[]
[]
[]
300
-0.985096
-27,493.679546
-16.458868
-27,511.123509
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.604244
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9294793634567253, 1.9294793634567253, 0 ], [ 1.9294793634567253, 0, 2.0779163529523 ], [ 0, 1.9294793634567253, 2.0779163529523 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Pd2", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4OA==", "lattice_vectors": [ [ 3.8589587269134507, 0, 0 ], [ 0, 3.8589587269134507, 0 ], [ 0, 0, 4.1558327059046 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -9246.745387286292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7286935068988174, 0, 9.999999292331042 ], [ 1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ -1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ 2.7286935068988174, 1.4976555940155551, 12.280963030914307 ], [ 0, 1.4976555940155551, 12.280963030914307 ], [ -1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 0.00002819999800437354, 3.036943285084936, 14.427526279008678 ], [ 2.728721606896829, 3.0369265850861176, 14.427502279010378 ], [ 4.092982710352299, 0.6251199557621981, 14.563856769360992 ], [ 1.364316803451528, 0.6251193557622405, 14.563856169361035 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Pd6", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYxMA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd" ], "system_name": "star" } ]
[ -27733.012543678688 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7286935068988174, 0, 9.999999292331042 ], [ 1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ -1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ 2.7286935068988174, 1.4976555940155551, 12.280963030914307 ], [ 0, 1.4976555940155551, 12.280963030914307 ], [ -1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ -0.07721879453546523, 2.994745788071122, 14.43203077868991 ], [ 2.8049318015036695, 2.994613988080449, 14.432133178682664 ], [ 4.091620210448719, 0.4915385652153391, 14.584242867918332 ], [ 1.365193103389515, 0.6272344556125615, 14.541958370910674 ], [ 4.092658910375213, 2.2757566389517554, 15.656407192044586 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Pd6", "chemical_formula_reduced": "HMo6Pd6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pd" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTYwMA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "H" ], "system_name": "Hstar" } ]
[ -27750.07565567701 ]
[]
[]
[]
[]
303
-0.604244
-27,733.012544
-16.458868
-27,750.075656
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.273631
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9294793634567253, 1.9294793634567253, 0 ], [ 1.9294793634567253, 0, 2.0779163529523 ], [ 0, 1.9294793634567253, 2.0779163529523 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Pd2", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4OA==", "lattice_vectors": [ [ 3.8589587269134507, 0, 0 ], [ 0, 3.8589587269134507, 0 ], [ 0, 0, 4.1558327059046 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -9246.745387286292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7286935068988174, 0, 9.999999292331042 ], [ 1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ -1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ 2.7286935068988174, 1.4976555940155551, 12.280963030914307 ], [ 0, 1.4976555940155551, 12.280963030914307 ], [ -1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 0.00002819999800437354, 3.036943285084936, 14.427526279008678 ], [ 2.728721606896829, 3.0369265850861176, 14.427502279010378 ], [ 4.092982710352299, 0.6251199557621981, 14.563856769360992 ], [ 1.364316803451528, 0.6251193557622405, 14.563856169361035 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Pd6", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYxMA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd" ], "system_name": "star" } ]
[ -27733.012543678688 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999339401159 ], [ -1.364346903449398, 2.4858078240870842, 9.999999339401159 ], [ 1.3643464034494335, 2.4858078240870842, 9.999999339401159 ], [ 2.7286933068988315, 0, 9.999999339401159 ], [ 2.7286931590069265, 1.4976555582554616, 12.280963130914301 ], [ 1.3643462555575283, 3.983463382342546, 12.280963130914301 ], [ -1.3643470513413036, 3.983463382342546, 12.280963130914301 ], [ -1.4789190561081966e-7, 1.4976555582554616, 12.280963130914301 ], [ 0.003586407559466931, 3.025297272116032, 14.41604912296401 ], [ 1.370453717600467, 0.621857938155601, 14.591068125097674 ], [ 4.086491573934973, 0.6240172699233038, 14.590617929551222 ], [ 2.7243402531750975, 3.004763390818783, 14.48046098156504 ], [ 2.7286113327077337, 4.627513827236324, 15.51782762481832 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Pd6", "chemical_formula_reduced": "HMo6Pd6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pd" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzI1MA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27749.745042261093 ]
[]
[]
[]
[]
304
-0.273631
-27,733.012544
-16.458868
-27,749.745042
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.041342
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.013902257482379, 2.013902257482379, 0 ], [ 2.013902257482379, 0, 2.056817554445396 ], [ 0, 2.013902257482379, 2.056817554445396 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga2Ta2", "chemical_formula_reduced": "GaTa", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4NQ==", "lattice_vectors": [ [ 4.027804714964743, 0, 0 ], [ 0, 4.027804714964743, 0 ], [ 0, 0, 4.113634708890821 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ta", "Ta" ], "system_name": "bulk" } ]
[ -15234.946498107347 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.848054098452038, 0, 9.999999292331042 ], [ 1.4240270992260156, 2.501671322964474, 9.999999292331042 ], [ -1.4240270992260156, 2.501671322964474, 9.999999292331042 ], [ 2.848054098452038, 1.6211986852727933, 12.341607126622714 ], [ 0, 1.6211986852727933, 12.341607126622714 ], [ -1.4240270992260156, 4.122870008237267, 12.341607126622714 ], [ 1.4240270992260156, 4.122870008237267, 12.341607126622714 ], [ 0.000029799997891146506, 3.243617770459223, 14.952122441884635 ], [ 2.8480365984532767, 3.2436108704597113, 14.952112941885307 ], [ 4.272081097678061, 0.7311929482557411, 14.565933669214017 ], [ 1.4240317992256828, 0.7311829482564489, 14.56591876921507 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga6Ta6", "chemical_formula_reduced": "GaTa", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Ta" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwNA==", "lattice_vectors": [ [ 5.696108596904048, 0, 0 ], [ -2.8480537984520593, 5.003342645928948, 0 ], [ 0, 0, 24.683214253245428 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta" ], "system_name": "star" } ]
[ -45698.78699410233 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999301889346 ], [ -1.4240268992260297, 2.501671322964474, 9.999999301889346 ], [ 1.4240273992259942, 2.501671322964474, 9.999999301889346 ], [ 2.848054298452024, 0, 9.999999301889346 ], [ 2.8480544576155165, 1.6211986795529252, 12.341607126622714 ], [ 1.4240275583894868, 4.1228700025173985, 12.341607126622714 ], [ -1.424026740062537, 4.1228700025173985, 12.341607126622714 ], [ 1.5916349260791662e-7, 1.6211986795529252, 12.341607126622714 ], [ 0.024260534561348024, 3.2409444784616395, 14.870979767249091 ], [ 1.4238462795792055, 0.75837608282963, 14.671681201148752 ], [ 4.271843525034667, 0.7791419411372655, 14.55020231790355 ], [ 2.8237207153665143, 3.2406748883531917, 14.87080594805432 ], [ -1.4250328394631624, 4.934995744556582, 16.279036439479047 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HGa6Ta6", "chemical_formula_reduced": "Ga6HTa6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Ta" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzE2MA==", "lattice_vectors": [ [ 5.696108596904048, 0, 0 ], [ -2.8480537984520593, 5.003342645928948, 0 ], [ 0, 0, 24.683214253245428 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "Ga", "Ta", "Ta", "Ga", "H" ], "system_name": "Hstar" } ]
[ -45715.28720406694 ]
[]
[]
[]
[]
309
-0.041342
-45,698.786994
-16.458868
-45,715.287204
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.587634
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.286417438197324, 2.286417438197324, 0 ], [ 2.286417438197324, 0, 1.5768194884133717 ], [ 0, 2.286417438197324, 1.5768194884133717 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Hf2", "chemical_formula_reduced": "CrHf", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Hf" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4Nw==", "lattice_vectors": [ [ 4.572834676394662, 0, 0 ], [ 0, 4.572834676394662, 0 ], [ 0, 0, 3.1536387768267575 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Hf", "Hf" ], "system_name": "bulk" } ]
[ -9167.239669590599 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.672626540099602, 2.6291972139398614, 9.999999292331042 ], [ 2.777421503450488, 0, 9.999999292331042 ], [ 0.895205036649114, 2.6291972139398614, 9.999999292331042 ], [ 5.554843006900976, 3.976657418584279, 12.257659332563438 ], [ 1.882216466801374, 1.3474602046444175, 12.257659332563438 ], [ 2.777421503450488, 3.976657418584279, 12.257659332563438 ], [ 4.659637970251862, 1.3474602046444175, 12.257659332563438 ], [ 3.7440355350462085, 2.6803152103223993, 14.378853982453066 ], [ 0.07163209493081865, 0.051280996371002814, 14.378915782448694 ], [ 0.9535911325173109, 2.670783510996928, 14.498623173977371 ], [ 2.83560319933315, 0.04186609703726607, 14.498618173977727 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Hf6", "chemical_formula_reduced": "CrHf", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Hf" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYwOA==", "lattice_vectors": [ [ 5.554842606901004, 0, 0 ], [ 1.790409873298242, 5.258394627879709, 0 ], [ 0, 0, 24.515318265126904 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf" ], "system_name": "star" } ]
[ -27493.679545819457 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.672626540099602, 2.6291972139398614, 9.999999292331042 ], [ 2.777421503450488, 0, 9.999999292331042 ], [ 0.895205036649114, 2.6291972139398614, 9.999999292331042 ], [ 5.554843006900976, 3.976657418584279, 12.257659332563438 ], [ 1.882216466801374, 1.3474602046444175, 12.257659332563438 ], [ 2.777421503450488, 3.976657418584279, 12.257659332563438 ], [ 4.659637970251862, 1.3474602046444175, 12.257659332563438 ], [ 3.745341934953759, 2.6862469099026316, 14.372295982917155 ], [ 0.07788129448858216, 0.05085339640126274, 14.37200088293804 ], [ 0.9573993322478165, 2.6743102107473544, 14.607740366255486 ], [ 2.8384926991286688, 0.043284896936861994, 14.49181807445895 ], [ 0.9908423298811592, 2.697472009108266, 16.519446630969956 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Hf6", "chemical_formula_reduced": "Cr6HHf6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Hf" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NDAwMQ==", "lattice_vectors": [ [ 5.554842606901004, 0, 0 ], [ 1.790409873298242, 5.258394627879709, 0 ], [ 0, 0, 24.515318265126904 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "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": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "Cr", "Cr", "Hf", "Hf", "H" ], "system_name": "Hstar" } ]
[ -27509.550779068046 ]
[]
[]
[]
[]
311
0.587634
-27,493.679546
-16.458868
-27,509.550779
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.542362
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9294793634567253, 1.9294793634567253, 0 ], [ 1.9294793634567253, 0, 2.0779163529523 ], [ 0, 1.9294793634567253, 2.0779163529523 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Pd2", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4OA==", "lattice_vectors": [ [ 3.8589587269134507, 0, 0 ], [ 0, 3.8589587269134507, 0 ], [ 0, 0, 4.1558327059046 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -9246.745387286292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7286935068988174, 0, 9.999999292331042 ], [ 1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ -1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ 2.7286935068988174, 1.4976555940155551, 12.280963030914307 ], [ 0, 1.4976555940155551, 12.280963030914307 ], [ -1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 0.00002819999800437354, 3.036943285084936, 14.427526279008678 ], [ 2.728721606896829, 3.0369265850861176, 14.427502279010378 ], [ 4.092982710352299, 0.6251199557621981, 14.563856769360992 ], [ 1.364316803451528, 0.6251193557622405, 14.563856169361035 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Pd6", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYxMA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd" ], "system_name": "star" } ]
[ -27733.012543678688 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999339401159 ], [ -1.364346903449398, 2.4858078240870842, 9.999999339401159 ], [ 1.3643464034494335, 2.4858078240870842, 9.999999339401159 ], [ 2.7286933068988315, 0, 9.999999339401159 ], [ 2.7286931590069265, 1.4976555582554616, 12.280963130914301 ], [ 1.3643462555575283, 3.983463382342546, 12.280963130914301 ], [ -1.3643470513413036, 3.983463382342546, 12.280963130914301 ], [ -1.4789190561081966e-7, 1.4976555582554616, 12.280963130914301 ], [ -0.03904791935000973, 3.0275632152096943, 14.461448847103997 ], [ 1.3641719833488497, 0.6338268592194134, 14.535761986610064 ], [ 4.092878037279753, 0.647976644118301, 14.589704397827767 ], [ 2.767247190394552, 3.0275896095171704, 14.46144332067059 ], [ 1.364031178873247, 3.8470626574388826, 15.550260764217722 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Pd6", "chemical_formula_reduced": "HMo6Pd6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pd" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NzI0MA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27750.013773452618 ]
[]
[]
[]
[]
312
-0.542362
-27,733.012544
-16.458868
-27,750.013773
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.302365
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9294793634567253, 1.9294793634567253, 0 ], [ 1.9294793634567253, 0, 2.0779163529523 ], [ 0, 1.9294793634567253, 2.0779163529523 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Pd2", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4OA==", "lattice_vectors": [ [ 3.8589587269134507, 0, 0 ], [ 0, 3.8589587269134507, 0 ], [ 0, 0, 4.1558327059046 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -9246.745387286292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7286935068988174, 0, 9.999999292331042 ], [ 1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ -1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ 2.7286935068988174, 1.4976555940155551, 12.280963030914307 ], [ 0, 1.4976555940155551, 12.280963030914307 ], [ -1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 0.00002819999800437354, 3.036943285084936, 14.427526279008678 ], [ 2.728721606896829, 3.0369265850861176, 14.427502279010378 ], [ 4.092982710352299, 0.6251199557621981, 14.563856769360992 ], [ 1.364316803451528, 0.6251193557622405, 14.563856169361035 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Pd6", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYxMA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd" ], "system_name": "star" } ]
[ -27733.012543678688 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7286935068988174, 0, 9.999999292331042 ], [ 1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ -1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ 2.7286935068988174, 1.4976555940155551, 12.280963030914307 ], [ 0, 1.4976555940155551, 12.280963030914307 ], [ -1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 0.109138692276593, 3.0215195861764235, 14.456484676959382 ], [ 2.6160466148704886, 2.9874017885908337, 14.423870579267382 ], [ 4.084347310963399, 0.6084035569451659, 14.604566566480086 ], [ 1.3624807035814632, 0.503080064398583, 14.616107765663351 ], [ -0.0035349997498390234, 1.4800302952628428, 15.599097796100192 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Pd6", "chemical_formula_reduced": "HMo6Pd6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pd" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NTU5OA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "H" ], "system_name": "Hstar" } ]
[ -27749.773776121885 ]
[]
[]
[]
[]
313
-0.302365
-27,733.012544
-16.458868
-27,749.773776
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.959919
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8511037690031233, 1.8511037690031233, 0 ], [ 1.8511037690031233, 0, 2.2345517418676986 ], [ 0, 1.8511037690031233, 2.2345517418676986 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2V2", "chemical_formula_reduced": "TiV", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE4Mw==", "lattice_vectors": [ [ 3.7022077380062326, 0, 0 ], [ 0, 3.7022077380062326, 0 ], [ 0, 0, 4.469103683735383 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V" ], "system_name": "bulk" } ]
[ -7229.956771235502 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.617854414742556, 0, 9.999999292331042 ], [ 1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ -1.308927207371278, 2.5896601167377793, 9.999999292331042 ], [ 2.617854414742556, 1.3231779063628004, 12.25884023247987 ], [ 0, 1.3231779063628004, 12.25884023247987 ], [ -1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ 1.308927207371278, 3.91283802310058, 12.25884023247987 ], [ -0.000022099998436051602, 2.720794607457798, 14.570259068907923 ], [ 2.617829314744333, 2.720791707458003, 14.570253768908298 ], [ 3.926838122109836, 0.017648998751035056, 14.31067828727765 ], [ 1.3089859073671242, 0.01767899874891205, 14.310660787278888 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6V6", "chemical_formula_reduced": "TiV", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "V" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc3OA==", "lattice_vectors": [ [ 5.235708629485127, 0, 0 ], [ -2.617854814742528, 5.17932063347553, 0 ], [ 0, 0, 24.517680264959754 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V" ], "system_name": "star" } ]
[ -21682.896530588663 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999231185482 ], [ -1.308927407371264, 2.589660316737765, 9.999999231185482 ], [ 1.3089269073712995, 2.589660316737765, 9.999999231185482 ], [ 2.6178543147425635, 0, 9.999999231185482 ], [ 2.6178541870059386, 1.3231779682538238, 12.258840132479877 ], [ 1.3089267796346744, 3.9128382849915893, 12.258840132479877 ], [ -1.3089275351078893, 3.9128382849915893, 12.258840132479877 ], [ -1.277366249441414e-7, 1.3231779682538238, 12.258840132479877 ], [ -0.00029827714348185097, 2.6453131631672275, 14.58795905187472 ], [ 1.2811951232503958, 0.06716398494445394, 14.35240664009545 ], [ 3.954077678127399, 0.06705006060780001, 14.352457857529522 ], [ 2.6174936973046035, 2.794673935097897, 14.520581181137452 ], [ -0.0004592465597865192, 0.8573489951738477, 15.497047200815208 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6V6", "chemical_formula_reduced": "HTi6V6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "V" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MDcyOA==", "lattice_vectors": [ [ 5.235708629485127, 0, 0 ], [ -2.617854814742528, 5.17932063347553, 0 ], [ 0, 0, 24.517680264959754 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "Ti", "V", "V", "Ti", "H" ], "system_name": "Hstar" } ]
[ -21700.315317007156 ]
[]
[]
[]
[]
315
-0.959919
-21,682.896531
-16.458868
-21,700.315317
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.75416
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.445529526937454, 2.445529526937454 ], [ 2.445529526937454, 0, 2.445529526937454 ], [ 2.445529526937454, 2.445529526937454, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Pb4", "chemical_formula_reduced": "Pb", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pb" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYxNg==", "lattice_vectors": [ [ 4.891058653874937, 0, 0 ], [ 0, 4.891058653874937, 0 ], [ 0, 0, 4.891058653874937 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb" ], "system_name": "bulk" } ]
[ -9035.39337898469 ]
[ { "cartesian_site_positions": [ [ 1.7292504776263031, 0.998383229347513, 9.999999292331042 ], [ 5.187751532878902, 0.998383229347513, 9.999999292331042 ], [ 3.458501055252599, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 1.996766458695026, 12.823853492495632 ], [ 3.458501055252599, 1.996766458695026, 12.823853492495632 ], [ 8.646252488131507, 4.991916246737558, 12.823853492495632 ], [ 5.187751532878902, 4.991916246737558, 12.823853492495632 ], [ 6.916996010505629, 0.00018389998698596787, 15.825909080049462 ], [ 6.916951410508785, 5.990287676085906, 15.825681980065532 ], [ 8.64614408813918, 2.9952750880336647, 15.825400880085427 ], [ 5.187507632896162, 2.9952428880359436, 15.82531448009154 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Pb12", "chemical_formula_reduced": "Pb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pb" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODg2MA==", "lattice_vectors": [ [ 6.91700251050517, 0, 0 ], [ 3.4585007552526204, 5.990299576085064, 0 ], [ 0, 0, 25.647707184991248 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb" ], "system_name": "star" } ]
[ -27105.38275252079 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.7292504776263031, 0.998383229347513, 9.999999292331042 ], [ 5.187751532878902, 0.998383229347513, 9.999999292331042 ], [ 3.458501055252599, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 1.996766458695026, 12.823853492495632 ], [ 3.458501055252599, 1.996766458695026, 12.823853492495632 ], [ 8.646252488131507, 4.991916246737558, 12.823853492495632 ], [ 5.187751532878902, 4.991916246737558, 12.823853492495632 ], [ 0.07299319483449782, 0.0036109997444607393, 16.13170655840912 ], [ 3.386062060378882, 0.0032374997708921748, 16.131653358412887 ], [ 8.64606508814477, 3.061195883368655, 15.744092985839334 ], [ 5.187992232861869, 2.9452856915712595, 15.730727786785149 ], [ 1.7292612776255387, 0.042937196961467645, 17.49389766201108 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HPb12", "chemical_formula_reduced": "HPb12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pb" ], "elements_ratios": [ 0.07692307692307693, 0.9230769230769231 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0Mjc1Nw==", "lattice_vectors": [ [ 6.91700251050517, 0, 0 ], [ 3.4585007552526204, 5.990299576085064, 0 ], [ 0, 0, 25.647707184991248 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "H" ], "system_name": "Hstar" } ]
[ -27121.087460127477 ]
[]
[]
[]
[]
319
0.75416
-27,105.382753
-16.458868
-27,121.08746
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.603667
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.193977044739044, 2.193977044739044, 0 ], [ 2.193977044739044, 0, 2.1191083500372696 ], [ 0, 2.193977044739044, 2.1191083500372696 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cd2Zn2", "chemical_formula_reduced": "CdZn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODIxNA==", "lattice_vectors": [ [ 4.387953689478116, 0, 0 ], [ 0, 4.387953689478116, 0 ], [ 0, 0, 4.238216700074539 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Cd", "Cd" ], "system_name": "bulk" } ]
[ -15751.940556723148 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.522446279960493, 2.6714317109510572, 9.999999292331042 ], [ 3.0502371841441676, 0, 9.999999292331042 ], [ 1.472209095816325, 2.6714317109510572, 9.999999292331042 ], [ 6.100474368288335, 3.603580744985759, 12.50352581516423 ], [ 1.578028088327843, 0.9321491340346947, 12.50352581516423 ], [ 3.0502371841441676, 3.603580744985759, 12.50352581516423 ], [ 4.62826527247201, 0.9321491340346947, 12.50352581516423 ], [ 3.138092277926935, 1.8536979688195396, 15.01807523721736 ], [ 7.660488957890937, 4.525120579771241, 15.018052837218944 ], [ 6.211881160404422, 1.8675929678362335, 15.282474618506635 ], [ 4.6338612720759995, 4.539058678784885, 15.28242381851023 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cd6Zn6", "chemical_formula_reduced": "CdZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTgzMg==", "lattice_vectors": [ [ 6.1004745682883215, 0, 0 ], [ 2.9444177916326786, 5.3428636219021, 0 ], [ 0, 0, 25.007051230328486 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Cd", "Cd", "Zn", "Zn", "Cd", "Cd", "Zn", "Zn", "Cd", "Cd" ], "system_name": "star" } ]
[ -47253.67737284799 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999096583384 ], [ 1.4722088958163393, 2.67143181095105, 9.999999096583384 ], [ 3.0502372841441607, 0, 9.999999096583384 ], [ 4.5224461799605, 2.67143181095105, 9.999999096583384 ], [ 6.100474242719196, 3.603580961582592, 12.503525615164243 ], [ 4.6282653469028565, 0.9321491506315416, 12.503525615164243 ], [ 3.0502369585750353, 3.603580961582592, 12.503525615164243 ], [ 1.5780280627586958, 0.9321491506315416, 12.503525615164243 ], [ 3.164066058266645, 1.9530982654610007, 15.046591557663962 ], [ 4.6201172269795485, 4.528924698447235, 15.198368004020551 ], [ 6.418450358257896, 1.9917957557876673, 15.28869127244399 ], [ 7.759377425966038, 4.497681592817301, 15.046202147862203 ], [ 4.225027683303403, 0.694503353249414, 15.786133786152295 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCd6Zn6", "chemical_formula_reduced": "Cd6HZn6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "H", "Zn" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MjM2MQ==", "lattice_vectors": [ [ 6.1004745682883215, 0, 0 ], [ 2.9444177916326786, 5.3428636219021, 0 ], [ 0, 0, 25.007051230328486 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Cd", "Cd", "Zn", "Zn", "Cd", "Cd", "Zn", "Zn", "Cd", "Cd", "Zn", "H" ], "system_name": "Hstar" } ]
[ -47269.53257301315 ]
[]
[]
[]
[]
322
0.603667
-47,253.677373
-16.458868
-47,269.532573
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.534109
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9580130614374838, 1.9580130614374838, 0 ], [ 1.9580130614374838, 0, 1.9619933611558105 ], [ 0, 1.9580130614374838, 1.9619933611558105 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Mo2", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxMg==", "lattice_vectors": [ [ 3.916025722874996, 0, 0 ], [ 0, 3.916025722874996, 0 ], [ 0, 0, 3.923986722311621 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -8800.585833313577 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7690128040455457, 0, 9.999999292331042 ], [ 1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ -1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ 2.7690128040455457, 1.596506387020191, 12.262431432225732 ], [ 0, 1.596506387020191, 12.262431432225732 ], [ -1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ 1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ -9.999999292331041e-8, 3.2295607714539933, 14.430615878790038 ], [ 2.7690127040455526, 3.229564571453724, 14.430616678789981 ], [ 4.15352270606807, 0.8734124381913086, 14.43987017813514 ], [ 1.3845036020229708, 0.873413338191245, 14.439870278135132 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Mo6", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5Mg==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir" ], "system_name": "star" } ]
[ -26392.814615914747 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999482880412 ], [ -1.3845064020227729, 2.401315830066321, 9.999999482880412 ], [ 1.3845064020227729, 2.401315830066321, 9.999999482880412 ], [ 2.7690128040455457, 0, 9.999999482880412 ], [ 2.7690128068145583, 1.5965064874483998, 12.262431632225717 ], [ 1.3845064047917859, 3.997822317514721, 12.262431632225717 ], [ -1.3845063992537598, 3.997822317514721, 12.262431632225717 ], [ 2.7690126858104236e-9, 1.5965064874483998, 12.262431632225717 ], [ -0.021979457253044732, 3.1841815259975097, 14.448677024066505 ], [ 1.3844498587813143, 0.85387141877623, 14.443170456517738 ], [ 4.153456822978857, 0.8952624915153921, 14.468076902129722 ], [ 2.7907418123975027, 3.1842245623798164, 14.448724308002879 ], [ 1.3842590904131926, 4.128925272165139, 15.517199884215449 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIr6Mo6", "chemical_formula_reduced": "HIr6Mo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0OTY3Nw==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "H" ], "system_name": "Hstar" } ]
[ -26409.807592475954 ]
[]
[]
[]
[]
324
-0.534109
-26,392.814616
-16.458868
-26,409.807592
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.801872
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.6051813156393924, 2.6051813156393924, 0 ], [ 2.6051813156393924, 0, 1.9060935651116657 ], [ 0, 2.6051813156393924, 1.9060935651116657 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "La2Ti2", "chemical_formula_reduced": "LaTi", "dimension_types": [ 1, 1, 1 ], "elements": [ "La", "Ti" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQ0NA==", "lattice_vectors": [ [ 5.210362631278785, 0, 0 ], [ 0, 5.210362631278785, 0 ], [ 0, 0, 3.81218673022336 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "La", "La" ], "system_name": "bulk" } ]
[ -6092.7369316608765 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.3536197919078194, 3.025469285896915, 9.999999292331042 ], [ 3.228057471560377, 0, 9.999999292331042 ], [ 1.125562420347436, 3.025469285896915, 9.999999292331042 ], [ 6.456114843120761, 4.486560082500048, 12.6492780048498 ], [ 2.1024950512129412, 1.4610908966031253, 12.6492780048498 ], [ 3.228057471560377, 4.486560082500048, 12.6492780048498 ], [ 5.330552522773318, 1.4610908966031253, 12.6492780048498 ], [ 3.6858738391621317, 2.5616287187214746, 14.909617244892596 ], [ 8.040513330997792, 5.587394504597407, 14.909890744873241 ], [ 7.02102430314387, 2.6365125134221805, 15.50923350245961 ], [ 4.919243951880351, 5.661146699378193, 15.509307902454346 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "La6Ti6", "chemical_formula_reduced": "LaTi", "dimension_types": [ 1, 1, 0 ], "elements": [ "La", "Ti" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjI1MA==", "lattice_vectors": [ [ 6.4561145431207825, 0, 0 ], [ 2.251124840694872, 6.05093857179383, 0 ], [ 0, 0, 25.298556209699584 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "La", "La", "Ti", "Ti", "La", "La", "Ti", "Ti", "La", "La" ], "system_name": "star" } ]
[ -18273.45565830615 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999384364136 ], [ 1.125562420347436, 3.025469285896915, 9.999999384364136 ], [ 3.2280572715603912, 0, 9.999999384364136 ], [ 4.353619691907827, 3.025469285896915, 9.999999384364136 ], [ 6.456114703829852, 4.486560178641854, 12.649278104849792 ], [ 5.330552283482415, 1.4610908927449389, 12.649278104849792 ], [ 3.22805743226946, 4.486560178641854, 12.649278104849792 ], [ 2.1024950119220245, 1.4610908927449389, 12.649278104849792 ], [ 4.648094777844278, 2.704600992697925, 15.078370714871545 ], [ 5.403262938659853, 5.998507527921797, 15.48063716259838 ], [ 7.735668652260104, 3.1323909255517255, 15.488229588198145 ], [ 8.509246640690392, 6.438921660987641, 15.07874586716158 ], [ 5.220442038276807, 1.3843621477134642, 16.374991822917906 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HLa6Ti6", "chemical_formula_reduced": "HLa6Ti6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "La", "Ti" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1NDg3NQ==", "lattice_vectors": [ [ 6.4561145431207825, 0, 0 ], [ 2.251124840694872, 6.05093857179383, 0 ], [ 0, 0, 25.298556209699584 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "La", "La", "Ti", "Ti", "La", "La", "Ti", "Ti", "La", "La", "Ti", "H" ], "system_name": "Hstar" } ]
[ -18290.7163980139 ]
[]
[]
[]
[]
327
-0.801872
-18,273.455658
-16.458868
-18,290.716398
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.806492
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.445529526937454, 2.445529526937454 ], [ 2.445529526937454, 0, 2.445529526937454 ], [ 2.445529526937454, 2.445529526937454, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Pb4", "chemical_formula_reduced": "Pb", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pb" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYxNg==", "lattice_vectors": [ [ 4.891058653874937, 0, 0 ], [ 0, 4.891058653874937, 0 ], [ 0, 0, 4.891058653874937 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb" ], "system_name": "bulk" } ]
[ -9035.39337898469 ]
[ { "cartesian_site_positions": [ [ 1.7292504776263031, 0.998383229347513, 9.999999292331042 ], [ 5.187751532878902, 0.998383229347513, 9.999999292331042 ], [ 3.458501055252599, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 1.996766458695026, 12.823853492495632 ], [ 3.458501055252599, 1.996766458695026, 12.823853492495632 ], [ 8.646252488131507, 4.991916246737558, 12.823853492495632 ], [ 5.187751532878902, 4.991916246737558, 12.823853492495632 ], [ 6.916996010505629, 0.00018389998698596787, 15.825909080049462 ], [ 6.916951410508785, 5.990287676085906, 15.825681980065532 ], [ 8.64614408813918, 2.9952750880336647, 15.825400880085427 ], [ 5.187507632896162, 2.9952428880359436, 15.82531448009154 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Pb12", "chemical_formula_reduced": "Pb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pb" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODg2MA==", "lattice_vectors": [ [ 6.91700251050517, 0, 0 ], [ 3.4585007552526204, 5.990299576085064, 0 ], [ 0, 0, 25.647707184991248 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb" ], "system_name": "star" } ]
[ -27105.38275252079 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.7292504776263031, 0.998383229347513, 9.999999292331042 ], [ 5.187751532878902, 0.998383229347513, 9.999999292331042 ], [ 3.458501055252599, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 1.996766458695026, 12.823853492495632 ], [ 3.458501055252599, 1.996766458695026, 12.823853492495632 ], [ 8.646252488131507, 4.991916246737558, 12.823853492495632 ], [ 5.187751532878902, 4.991916246737558, 12.823853492495632 ], [ 0.008201799419584075, 0.005020099644743107, 15.922774273194614 ], [ 3.4500799558485338, 0.004957899649144807, 15.922569173209126 ], [ 1.7294060776152915, 2.9857493887077693, 15.921822773261948 ], [ 5.18773193288029, 2.9953736880266875, 15.744433285815251 ], [ 1.729264977625277, 0.9984544293424745, 17.08390009102534 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HPb12", "chemical_formula_reduced": "HPb12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pb" ], "elements_ratios": [ 0.07692307692307693, 0.9230769230769231 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0Mjc2Mw==", "lattice_vectors": [ [ 6.91700251050517, 0, 0 ], [ 3.4585007552526204, 5.990299576085064, 0 ], [ 0, 0, 25.647707184991248 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "H" ], "system_name": "Hstar" } ]
[ -27121.03512828248 ]
[]
[]
[]
[]
329
0.806492
-27,105.382753
-16.458868
-27,121.035128
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.833076
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.445529526937454, 2.445529526937454 ], [ 2.445529526937454, 0, 2.445529526937454 ], [ 2.445529526937454, 2.445529526937454, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Pb4", "chemical_formula_reduced": "Pb", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pb" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYxNg==", "lattice_vectors": [ [ 4.891058653874937, 0, 0 ], [ 0, 4.891058653874937, 0 ], [ 0, 0, 4.891058653874937 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb" ], "system_name": "bulk" } ]
[ -9035.39337898469 ]
[ { "cartesian_site_positions": [ [ 1.7292504776263031, 0.998383229347513, 9.999999292331042 ], [ 5.187751532878902, 0.998383229347513, 9.999999292331042 ], [ 3.458501055252599, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 1.996766458695026, 12.823853492495632 ], [ 3.458501055252599, 1.996766458695026, 12.823853492495632 ], [ 8.646252488131507, 4.991916246737558, 12.823853492495632 ], [ 5.187751532878902, 4.991916246737558, 12.823853492495632 ], [ 6.916996010505629, 0.00018389998698596787, 15.825909080049462 ], [ 6.916951410508785, 5.990287676085906, 15.825681980065532 ], [ 8.64614408813918, 2.9952750880336647, 15.825400880085427 ], [ 5.187507632896162, 2.9952428880359436, 15.82531448009154 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Pb12", "chemical_formula_reduced": "Pb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pb" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODg2MA==", "lattice_vectors": [ [ 6.91700251050517, 0, 0 ], [ 3.4585007552526204, 5.990299576085064, 0 ], [ 0, 0, 25.647707184991248 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb" ], "system_name": "star" } ]
[ -27105.38275252079 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.7292504776263031, 0.998383229347513, 9.999999292331042 ], [ 5.187751532878902, 0.998383229347513, 9.999999292331042 ], [ 3.458501055252599, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 3.993533017390045, 9.999999292331042 ], [ 6.917002010505205, 1.996766458695026, 12.823853492495632 ], [ 3.458501055252599, 1.996766458695026, 12.823853492495632 ], [ 8.646252488131507, 4.991916246737558, 12.823853492495632 ], [ 5.187751532878902, 4.991916246737558, 12.823853492495632 ], [ 6.9169680105076115, 0.00037379997354733435, 15.75097068535262 ], [ 3.458301555266717, 0.023682898324034682, 15.91998727339184 ], [ 1.749438476197661, 2.9836393888570876, 15.91943647343082 ], [ 5.1673957343194195, 2.983425988872189, 15.920838873331576 ], [ 3.4586549552417076, 1.9968361586900936, 17.11224928901915 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HPb12", "chemical_formula_reduced": "HPb12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pb" ], "elements_ratios": [ 0.07692307692307693, 0.9230769230769231 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0Mjc2NQ==", "lattice_vectors": [ [ 6.91700251050517, 0, 0 ], [ 3.4585007552526204, 5.990299576085064, 0 ], [ 0, 0, 25.647707184991248 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "H" ], "system_name": "Hstar" } ]
[ -27121.008544529184 ]
[]
[]
[]
[]
330
0.833076
-27,105.382753
-16.458868
-27,121.008545
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.076391
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0196235570775, 2.0196235570775 ], [ 2.0196235570775, 0, 2.0196235570775 ], [ 2.0196235570775, 2.0196235570775, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Ni", "chemical_formula_reduced": "Ag3Ni", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc3MA==", "lattice_vectors": [ [ 4.039246714155028, 0, 0 ], [ 0, 4.039246714155028, 0 ], [ 0, 0, 4.039246714155028 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni" ], "system_name": "bulk" } ]
[ -16795.19676054903 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4280894989385322, 2.473523624956399, 9.999999292331042 ], [ 1.4280894989385322, 2.473523624956399, 9.999999292331042 ], [ 2.8561789978770644, 0, 9.999999292331042 ], [ 2.8561789978770644, 1.6490157833042636, 12.332059727298352 ], [ 1.4280894989385322, 4.122539308260669, 12.332059727298352 ], [ -1.4280894989385322, 4.122539308260669, 12.332059727298352 ], [ 0, 1.6490157833042636, 12.332059727298352 ], [ 1.9999998584662083e-7, 3.280751167831408, 14.729185057661223 ], [ 1.4131245999975517, 0.8331480410406952, 14.729185257661209 ], [ 4.299233895756541, 0.8331481410406881, 14.729185257661209 ], [ 2.85617919787705, 3.298032066608492, 14.508311173291784 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag9Ni3", "chemical_formula_reduced": "Ag3Ni", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM2MQ==", "lattice_vectors": [ [ 5.712357595754157, 0, 0 ], [ -2.8561787978770785, 4.947047649912769, 0 ], [ 0, 0, 24.66411925459672 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni", "Ag", "Ag", "Ag", "Ni", "Ag", "Ag", "Ag", "Ni" ], "system_name": "star" } ]
[ -50381.35370877546 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4280894989385322, 2.473523624956399, 9.999999292331042 ], [ 1.4280894989385322, 2.473523624956399, 9.999999292331042 ], [ 2.8561789978770644, 0, 9.999999292331042 ], [ 2.8561789978770644, 1.6490157833042636, 12.332059727298352 ], [ 1.4280894989385322, 4.122539308260669, 12.332059727298352 ], [ -1.4280894989385322, 4.122539308260669, 12.332059727298352 ], [ 0, 1.6490157833042636, 12.332059727298352 ], [ -5.999999575398625e-7, 3.282325867719971, 14.759781255496023 ], [ 1.414487899901075, 0.8323602410964455, 14.759782355495947 ], [ 4.297869395853103, 0.8323604410964311, 14.75978215549596 ], [ 2.856179997876993, 3.298031866608506, 14.557266469827368 ], [ 2.8561783978771063, 3.298031866608506, 16.041901064764378 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAg9Ni3", "chemical_formula_reduced": "Ag9HNi3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ni" ], "elements_ratios": [ 0.6923076923076923, 0.07692307692307693, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzMTg0MA==", "lattice_vectors": [ [ 5.712357595754157, 0, 0 ], [ -2.8561787978770785, 4.947047649912769, 0 ], [ 0, 0, 24.66411925459672 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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 } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ni", "Ag", "Ag", "Ag", "Ni", "Ag", "Ag", "Ag", "Ni", "H" ], "system_name": "Hstar" } ]
[ -50397.73618528635 ]
[]
[]
[]
[]
334
0.076391
-50,381.353709
-16.458868
-50,397.736185
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.94638
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.2511533406928548, 2.2511533406928548, 0 ], [ 2.2511533406928548, 0, 2.251120740695162 ], [ 0, 2.2511533406928548, 2.251120740695162 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hf2Zr2", "chemical_formula_reduced": "HfZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hf", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM0NA==", "lattice_vectors": [ [ 4.5023066813857096, 0, 0 ], [ 0, 4.5023066813857096, 0 ], [ 0, 0, 4.502241681390309 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Hf", "Hf" ], "system_name": "bulk" } ]
[ -7085.152638140224 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.1835618747091927, 0, 9.999999292331042 ], [ 1.5917809873545927, 2.7570711048906222, 9.999999292331042 ], [ -1.5917809873545927, 2.7570711048906222, 9.999999292331042 ], [ 3.1835618747091927, 1.838013269929497, 12.59937880838101 ], [ 0, 1.838013269929497, 12.59937880838101 ], [ -1.5917809873545927, 4.59508437482012, 12.59937880838101 ], [ 1.5917809873545927, 4.59508437482012, 12.59937880838101 ], [ 0.000011299999200334077, 3.69518103850349, 15.089433332167568 ], [ 3.1835528747098296, 3.695190538502818, 15.089445932166676 ], [ 4.7752047620735585, 0.9007492362567682, 15.071297833450961 ], [ 1.5919180873448906, 0.9007639362557279, 15.071308333450219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hf6Zr6", "chemical_formula_reduced": "HfZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hf", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA2Ng==", "lattice_vectors": [ [ 6.367123549418399, 0, 0 ], [ -3.1835617747091995, 5.514142609781217, 0 ], [ 0, 0, 25.198757216762047 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Hf", "Hf", "Zr", "Zr", "Hf", "Hf", "Zr", "Zr", "Hf", "Hf" ], "system_name": "star" } ]
[ -21248.422127035377 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999169766715 ], [ -1.5917808873545998, 2.7570713048906086, 9.999999169766715 ], [ 1.5917808873545998, 2.7570713048906086, 9.999999169766715 ], [ 3.1835617747091995, 0, 9.999999169766715 ], [ 3.1835617747092, 1.8380134077270798, 12.599378608381024 ], [ 1.5917808873546004, 4.595084712617688, 12.599378608381024 ], [ -1.5917808873545995, 4.595084712617688, 12.599378608381024 ], [ 0, 1.8380134077270798, 12.599378608381024 ], [ -0.00009795182868410635, 3.6946442261758485, 15.105294420149201 ], [ 1.5997728180612236, 0.8966031394582665, 15.0836237157316 ], [ 4.767444538188429, 0.8965985075784744, 15.083673432879587 ], [ 3.1834869673746176, 3.6917953113116497, 15.043897371004228 ], [ -0.000251854755558778, 5.555824603781813, 16.19146570822042 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HHf6Zr6", "chemical_formula_reduced": "HHf6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hf", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4NzA0MQ==", "lattice_vectors": [ [ 6.367123549418399, 0, 0 ], [ -3.1835617747091995, 5.514142609781217, 0 ], [ 0, 0, 25.198757216762047 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Hf", "Hf", "Zr", "Zr", "Hf", "Hf", "Zr", "Zr", "Hf", "Hf", "Zr", "H" ], "system_name": "Hstar" } ]
[ -21265.827374429835 ]
[]
[]
[]
[]
336
-0.94638
-21,248.422127
-16.458868
-21,265.827374
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.443576
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8961101658181598, 1.8961101658181598, 0 ], [ 1.8961101658181598, 0, 1.8361159700637633 ], [ 0, 1.8961101658181598, 1.8361159700637633 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Os2", "chemical_formula_reduced": "CrOs", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQ1OQ==", "lattice_vectors": [ [ 3.792220731636292, 0, 0 ], [ 0, 3.792220731636292, 0 ], [ 0, 0, 3.672231740127541 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Os", "Os" ], "system_name": "bulk" } ]
[ -10235.047633902255 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.9166709228293373, 2.3097993365426595, 9.999999292331042 ], [ 2.6394206132163833, 0, 9.999999292331042 ], [ 1.2772503096129542, 2.3097993365426595, 9.999999292331042 ], [ 5.278841226432767, 3.1131192796941964, 12.165605439077806 ], [ 1.3621703036034292, 0.8033199431515373, 12.165605439077806 ], [ 2.6394206132163833, 3.1131192796941964, 12.165605439077806 ], [ 4.001590916819812, 0.8033199431515373, 12.165605439077806 ], [ 2.6764071105989635, 1.5783738883033716, 14.207303694593149 ], [ 6.592744833451881, 3.887971124860333, 14.207334894590941 ], [ 5.332707422620823, 1.5888991875585288, 14.262511790686244 ], [ 3.971039918981812, 3.8978506241611917, 14.262511790686244 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Os6", "chemical_formula_reduced": "CrOs", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjI4MA==", "lattice_vectors": [ [ 5.2788416264327385, 0, 0 ], [ 2.5545008192258942, 4.619598673085319, 0 ], [ 0, 0, 24.331211278155585 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Os", "Os", "Cr", "Cr", "Os", "Os", "Cr", "Cr", "Os", "Os" ], "system_name": "star" } ]
[ -30697.249911239098 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999488182453 ], [ 1.2772504096129471, 2.3097993365426595, 9.999999488182453 ], [ 2.6394208132163692, 0, 9.999999488182453 ], [ 3.9166712228293163, 2.3097993365426595, 9.999999488182453 ], [ 5.278841628073695, 3.1131193292835015, 12.165605639077793 ], [ 4.001591218460748, 0.8033199927408418, 12.165605639077793 ], [ 2.6394208148573255, 3.1131193292835015, 12.165605639077793 ], [ 1.3621704052443782, 0.8033199927408418, 12.165605639077793 ], [ 2.6975830822552926, 1.590823204902031, 14.213726711475712 ], [ 3.9932638504681375, 3.867479087557081, 14.279300810074231 ], [ 5.317035151333787, 1.6230944877993594, 14.279352513898196 ], [ 6.61083698341812, 3.8987562605375534, 14.213929317472024 ], [ 1.337476447217553, 0.7887843054064133, 15.343013094032015 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Os6", "chemical_formula_reduced": "Cr6HOs6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Os" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1NDUyMw==", "lattice_vectors": [ [ 5.2788416264327385, 0, 0 ], [ 2.5545008192258942, 4.619598673085319, 0 ], [ 0, 0, 24.331211278155585 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Os", "Os", "Cr", "Cr", "Os", "Os", "Cr", "Cr", "Os", "Os", "Cr", "H" ], "system_name": "Hstar" } ]
[ -30714.152355118014 ]
[]
[]
[]
[]
339
-0.443576
-30,697.249911
-16.458868
-30,714.152355
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.176535
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3012231371495706, 2.3012231371495706, 0 ], [ 2.3012231371495706, 0, 1.6454531835563777 ], [ 0, 2.3012231371495706, 1.6454531835563777 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2Sc2", "chemical_formula_reduced": "CuSc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Sc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk2NA==", "lattice_vectors": [ [ 4.602446674299112, 0, 0 ], [ 0, 4.602446674299112, 0 ], [ 0, 0, 3.2909067671127272 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Cu", "Cu" ], "system_name": "bulk" } ]
[ -13601.229577126624 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.786019232075153, 2.662139911608609, 9.999999292331042 ], [ 2.8289516998038557, 0, 9.999999292331042 ], [ 0.9570676322712898, 2.662139911608609, 9.999999292331042 ], [ 5.657903299607719, 3.97835551846411, 12.313992728576897 ], [ 1.8718840675325659, 1.316215506855508, 12.313992728576897 ], [ 2.8289516998038557, 3.97835551846411, 12.313992728576897 ], [ 4.700835767336422, 1.316215506855508, 12.313992728576897 ], [ 3.750876834562071, 2.637425913357542, 14.627700364842978 ], [ 7.536911466636134, 5.299580724965097, 14.627703264842774 ], [ 6.577703934516278, 2.635957413461463, 14.455378877037637 ], [ 4.70584816698171, 5.298081425071198, 14.455376677037792 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6Sc6", "chemical_formula_reduced": "CuSc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Sc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM4NA==", "lattice_vectors": [ [ 5.657903599607698, 0, 0 ], [ 1.914134864542608, 5.324279623217232, 0 ], [ 0, 0, 24.62798525715381 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Cu", "Cu", "Sc", "Sc", "Cu", "Cu", "Sc", "Sc", "Cu", "Cu" ], "system_name": "star" } ]
[ -40798.67243725634 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.99999917274758 ], [ 0.957067432271304, 2.662139811608616, 9.99999917274758 ], [ 2.828951799803849, 0, 9.99999917274758 ], [ 3.786019232075153, 2.662139811608616, 9.99999917274758 ], [ 5.65790329997598, 3.978355286072366, 12.313992628576905 ], [ 4.700835867704677, 1.3162154744637502, 12.313992628576905 ], [ 2.828951500172132, 3.978355286072366, 12.313992628576905 ], [ 1.8718840679008282, 1.3162154744637502, 12.313992628576905 ], [ 3.700306743302969, 2.6025846719135886, 14.615754299992439 ], [ 4.86834614584878, 5.1692841996489785, 14.4943706938473 ], [ 6.51019021246873, 2.834227924455394, 14.495679622007748 ], [ 7.6708310248132925, 5.3948854649986355, 14.621127289024052 ], [ 1.902035494397822, 1.3390066017917328, 14.75787459584015 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCu6Sc6", "chemical_formula_reduced": "Cu6HSc6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Sc" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3MzIxMg==", "lattice_vectors": [ [ 5.657903599607698, 0, 0 ], [ 1.914134864542608, 5.324279623217232, 0 ], [ 0, 0, 24.62798525715381 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Cu", "Cu", "Sc", "Sc", "Cu", "Cu", "Sc", "Sc", "Cu", "Cu", "Sc", "H" ], "system_name": "Hstar" } ]
[ -40815.30783949855 ]
[]
[]
[]
[]
340
-0.176535
-40,798.672437
-16.458868
-40,815.307839
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.664745
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.193977044739044, 2.193977044739044, 0 ], [ 2.193977044739044, 0, 2.1191083500372696 ], [ 0, 2.193977044739044, 2.1191083500372696 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cd2Zn2", "chemical_formula_reduced": "CdZn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODIxNA==", "lattice_vectors": [ [ 4.387953689478116, 0, 0 ], [ 0, 4.387953689478116, 0 ], [ 0, 0, 4.238216700074539 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Cd", "Cd" ], "system_name": "bulk" } ]
[ -15751.940556723148 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.522446279960493, 2.6714317109510572, 9.999999292331042 ], [ 3.0502371841441676, 0, 9.999999292331042 ], [ 1.472209095816325, 2.6714317109510572, 9.999999292331042 ], [ 6.100474368288335, 3.603580744985759, 12.50352581516423 ], [ 1.578028088327843, 0.9321491340346947, 12.50352581516423 ], [ 3.0502371841441676, 3.603580744985759, 12.50352581516423 ], [ 4.62826527247201, 0.9321491340346947, 12.50352581516423 ], [ 3.138092277926935, 1.8536979688195396, 15.01807523721736 ], [ 7.660488957890937, 4.525120579771241, 15.018052837218944 ], [ 6.211881160404422, 1.8675929678362335, 15.282474618506635 ], [ 4.6338612720759995, 4.539058678784885, 15.28242381851023 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cd6Zn6", "chemical_formula_reduced": "CdZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTgzMg==", "lattice_vectors": [ [ 6.1004745682883215, 0, 0 ], [ 2.9444177916326786, 5.3428636219021, 0 ], [ 0, 0, 25.007051230328486 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Cd", "Cd", "Zn", "Zn", "Cd", "Cd", "Zn", "Zn", "Cd", "Cd" ], "system_name": "star" } ]
[ -47253.67737284799 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999096583384 ], [ 1.4722088958163393, 2.67143181095105, 9.999999096583384 ], [ 3.0502372841441607, 0, 9.999999096583384 ], [ 4.5224461799605, 2.67143181095105, 9.999999096583384 ], [ 6.100474242719196, 3.603580961582592, 12.503525615164243 ], [ 4.6282653469028565, 0.9321491506315416, 12.503525615164243 ], [ 3.0502369585750353, 3.603580961582592, 12.503525615164243 ], [ 1.5780280627586958, 0.9321491506315416, 12.503525615164243 ], [ 3.1790194234288367, 1.8763109767731592, 14.92748502323211 ], [ 4.512705231431357, 4.41757709642112, 15.291513568245843 ], [ 6.0484549360540285, 1.8203858875268046, 15.291537825085538 ], [ 7.564983473426469, 4.46925364737261, 14.906222802930573 ], [ 2.092534472373302, 1.2381681294409668, 16.027122262596798 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCd6Zn6", "chemical_formula_reduced": "Cd6HZn6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "H", "Zn" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MjM1MQ==", "lattice_vectors": [ [ 6.1004745682883215, 0, 0 ], [ 2.9444177916326786, 5.3428636219021, 0 ], [ 0, 0, 25.007051230328486 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Cd", "Cd", "Zn", "Zn", "Cd", "Cd", "Zn", "Zn", "Cd", "Cd", "Zn", "H" ], "system_name": "Hstar" } ]
[ -47269.471495565434 ]
[]
[]
[]
[]
344
0.664745
-47,253.677373
-16.458868
-47,269.471496
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.975954
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.2511533406928548, 2.2511533406928548, 0 ], [ 2.2511533406928548, 0, 2.251120740695162 ], [ 0, 2.2511533406928548, 2.251120740695162 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hf2Zr2", "chemical_formula_reduced": "HfZr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hf", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM0NA==", "lattice_vectors": [ [ 4.5023066813857096, 0, 0 ], [ 0, 4.5023066813857096, 0 ], [ 0, 0, 4.502241681390309 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Hf", "Hf" ], "system_name": "bulk" } ]
[ -7085.152638140224 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.1835618747091927, 0, 9.999999292331042 ], [ 1.5917809873545927, 2.7570711048906222, 9.999999292331042 ], [ -1.5917809873545927, 2.7570711048906222, 9.999999292331042 ], [ 3.1835618747091927, 1.838013269929497, 12.59937880838101 ], [ 0, 1.838013269929497, 12.59937880838101 ], [ -1.5917809873545927, 4.59508437482012, 12.59937880838101 ], [ 1.5917809873545927, 4.59508437482012, 12.59937880838101 ], [ 0.000011299999200334077, 3.69518103850349, 15.089433332167568 ], [ 3.1835528747098296, 3.695190538502818, 15.089445932166676 ], [ 4.7752047620735585, 0.9007492362567682, 15.071297833450961 ], [ 1.5919180873448906, 0.9007639362557279, 15.071308333450219 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hf6Zr6", "chemical_formula_reduced": "HfZr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hf", "Zr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA2Ng==", "lattice_vectors": [ [ 6.367123549418399, 0, 0 ], [ -3.1835617747091995, 5.514142609781217, 0 ], [ 0, 0, 25.198757216762047 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Hf", "Hf", "Zr", "Zr", "Hf", "Hf", "Zr", "Zr", "Hf", "Hf" ], "system_name": "star" } ]
[ -21248.422127035377 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999169766715 ], [ -1.5917808873545998, 2.7570713048906086, 9.999999169766715 ], [ 1.5917808873545998, 2.7570713048906086, 9.999999169766715 ], [ 3.1835617747091995, 0, 9.999999169766715 ], [ 3.1835617747092, 1.8380134077270798, 12.599378608381024 ], [ 1.5917808873546004, 4.595084712617688, 12.599378608381024 ], [ -1.5917808873545995, 4.595084712617688, 12.599378608381024 ], [ 0, 1.8380134077270798, 12.599378608381024 ], [ -0.00013049419714539212, 3.639554577877142, 15.126113406572873 ], [ 1.5539715642550846, 0.9268911117024207, 15.10725528664078 ], [ 4.813295270911671, 0.9270684685853217, 15.107148821891537 ], [ 3.183550679996415, 3.6919708209567763, 15.05280870990388 ], [ -0.00022360701193191446, 1.807120103935509, 16.213495545325877 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HHf6Zr6", "chemical_formula_reduced": "HHf6Zr6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hf", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4NzAxMQ==", "lattice_vectors": [ [ 6.367123549418399, 0, 0 ], [ -3.1835617747091995, 5.514142609781217, 0 ], [ 0, 0, 25.198757216762047 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Hf", "Hf", "Zr", "Zr", "Hf", "Hf", "Zr", "Zr", "Hf", "Hf", "Zr", "H" ], "system_name": "Hstar" } ]
[ -21265.856948169992 ]
[]
[]
[]
[]
345
-0.975954
-21,248.422127
-16.458868
-21,265.856948
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.8744
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9264673636698753, 1.9264673636698753, 0 ], [ 1.9264673636698753, 0, 2.3502210336821414 ], [ 0, 1.9264673636698753, 2.3502210336821414 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta2W2", "chemical_formula_reduced": "TaW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ta", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM3MQ==", "lattice_vectors": [ [ 3.8529347273397505, 0, 0 ], [ 0, 3.8529347273397505, 0 ], [ 0, 0, 4.700441667364311 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ta", "Ta", "W", "W" ], "system_name": "bulk" } ]
[ -8264.80427784812 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7244362072000934, 0, 9.999999292331042 ], [ 1.3622181036000467, 2.716464007764261, 9.999999292331042 ], [ -1.3622181036000467, 2.716464007764261, 9.999999292331042 ], [ 2.7244362072000934, 1.3662159033171348, 12.357117625525083 ], [ 0, 1.3662159033171348, 12.357117625525083 ], [ -1.3622181036000467, 4.082680011081388, 12.357117625525083 ], [ 1.3622181036000467, 4.082680011081388, 12.357117625525083 ], [ -0.0000028999997947760025, 2.753435005147938, 14.747624956356288 ], [ 2.724432307200369, 2.7534508051468203, 14.747635056355572 ], [ 1.3622391035985606, 5.426112516010834, 14.606388666351142 ], [ -1.3622344035988931, 5.426109516011047, 14.606382566351574 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ta6W6", "chemical_formula_reduced": "TaW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ta", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjExNA==", "lattice_vectors": [ [ 5.448872614400172, 0, 0 ], [ -2.7244358072001216, 5.432927615528551, 0 ], [ 0, 0, 24.714235251050166 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ta", "Ta", "W", "W", "Ta", "Ta", "W", "W", "Ta", "Ta", "W", "W" ], "system_name": "star" } ]
[ -24782.995725596327 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999267309581 ], [ -1.3622179036000608, 2.7164638077642755, 9.999999267309581 ], [ 1.3622184036000253, 2.7164638077642755, 9.999999267309581 ], [ 2.724436307200086, 0, 9.999999267309581 ], [ 2.724436432934847, 1.3662158083302616, 12.357117625525083 ], [ 1.3622185293347862, 4.082679616094537, 12.357117625525083 ], [ -1.3622177778653, 4.082679616094537, 12.357117625525083 ], [ 1.2573476115829152e-7, 1.3662158083302616, 12.357117625525083 ], [ -0.010174530123226777, 2.7812533874029017, 14.738503682189119 ], [ 1.361200998976712, -0.029062424888878266, 14.66305487853142 ], [ 4.085661792509049, -0.009252259430462276, 14.591821878551318 ], [ 2.732597865493338, 2.7812512033660006, 14.738402946966234 ], [ 1.3615323146227958, 1.6547548561367835, 15.740627762839974 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTa6W6", "chemical_formula_reduced": "HTa6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ta", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4Nzg4OQ==", "lattice_vectors": [ [ 5.448872614400172, 0, 0 ], [ -2.7244358072001216, 5.432927615528551, 0 ], [ 0, 0, 24.714235251050166 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ta", "W", "W", "Ta", "Ta", "W", "W", "Ta", "Ta", "W", "W", "Ta", "H" ], "system_name": "Hstar" } ]
[ -24800.328993438183 ]
[]
[]
[]
[]
346
-0.8744
-24,782.995726
-16.458868
-24,800.328993
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.533519
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.232269342029217, 2.232269342029217, 0 ], [ 2.232269342029217, 0, 1.8511247690016372 ], [ 0, 2.232269342029217, 1.8511247690016372 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2In2", "chemical_formula_reduced": "CuIn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "In" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxNA==", "lattice_vectors": [ [ 4.464538684058434, 0, 0 ], [ 0, 4.464538684058434, 0 ], [ 0, 0, 3.70224973800326 ] ], "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": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "In", "In" ], "system_name": "bulk" } ]
[ -14686.727899508607 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.081570911159877, 2.6482523125913913, 9.999999292331042 ], [ 2.8999203947816214, 0, 9.999999292331042 ], [ 1.181650616378248, 2.6482523125913913, 9.999999292331042 ], [ 5.799840789563243, 3.763120033695658, 12.40214622233855 ], [ 1.718269778403373, 1.1148678211042593, 12.40214622233855 ], [ 2.8999203947816214, 3.763120033695658, 12.40214622233855 ], [ 4.618190173184994, 1.1148678211042593, 12.40214622233855 ], [ 3.0993146806711054, 2.0110493576842696, 14.586917667729045 ], [ 7.1834299916509226, 4.660758770172547, 14.584230467919209 ], [ 6.085445269351898, 2.0679648536565365, 15.128738029386097 ], [ 4.36823269087371, 4.714781966349492, 15.128849829378185 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6In6", "chemical_formula_reduced": "CuIn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "In" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5NA==", "lattice_vectors": [ [ 5.7998405895632565, 0, 0 ], [ 2.3633008327565244, 5.2965046251827825, 0 ], [ 0, 0, 24.80429224467711 ] ], "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": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "In", "In", "Cu", "Cu", "In", "In", "Cu", "Cu", "In", "In" ], "system_name": "star" } ]
[ -44057.88510939249 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999194586461 ], [ 1.1816504163782622, 2.6482523125913913, 9.999999194586461 ], [ 2.8999202947816283, 0, 9.999999194586461 ], [ 4.08157071115989, 2.6482523125913913, 9.999999194586461 ], [ 5.799840414297355, 3.7631201017363183, 12.402146122338555 ], [ 4.618189997919092, 1.1148677891449268, 12.402146122338555 ], [ 2.899920119515727, 3.7631201017363183, 12.402146122338555 ], [ 1.7182697031374643, 1.1148677891449268, 12.402146122338555 ], [ 3.1026394511855893, 2.0046962438293248, 14.55656794504041 ], [ 4.442205844485629, 4.727129281599177, 15.08062995585371 ], [ 6.134862250816904, 2.138936889768725, 15.076184406576157 ], [ 7.2911821396723, 4.742568401907417, 14.679552661260846 ], [ -0.12919304025990594, -0.0900331529286228, 15.998560265783341 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCu6In6", "chemical_formula_reduced": "Cu6HIn6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "In" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1MzMzMg==", "lattice_vectors": [ [ 5.7998405895632565, 0, 0 ], [ 2.3633008327565244, 5.2965046251827825, 0 ], [ 0, 0, 24.80429224467711 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "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": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "In", "In", "Cu", "Cu", "In", "In", "Cu", "Cu", "In", "In", "Cu", "H" ], "system_name": "Hstar" } ]
[ -44073.810457648055 ]
[]
[]
[]
[]
349
0.533519
-44,057.885109
-16.458868
-44,073.810458
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]