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-MamunHighT2019
0.5H2(g) + * -> H*
-0.50988
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.915035764478854, 1.915035764478854 ], [ 1.915035764478854, 0, 1.915035764478854 ], [ 1.915035764478854, 1.915035764478854, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeRe3", "chemical_formula_reduced": "FeRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzIxOQ==", "lattice_vectors": [ [ 3.830071728957694, 0, 0 ], [ 0, 3.830071728957694, 0 ], [ 0, 0, 3.830071728957694 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Fe" ], "system_name": "bulk" } ]
[ -11265.28613917402 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3541348041720767, 2.3454302340211712, 9.999999292331042 ], [ 1.3541348041720767, 2.3454302340211712, 9.999999292331042 ], [ 2.70826950834416, 0, 9.999999292331042 ], [ 2.70826950834416, 1.563620189347445, 12.211292135844701 ], [ 1.3541348041720767, 3.9090504233686163, 12.211292135844701 ], [ -1.3541348041720767, 3.9090504233686163, 12.211292135844701 ], [ 0, 1.563620189347445, 12.211292135844701 ], [ -0.000010799999235717525, 3.1315757783880875, 14.330326585887201 ], [ 1.3578995039056607, 0.7796420448271487, 14.330321285887576 ], [ 4.058642412782455, 0.7796602448258608, 14.330326585887201 ], [ 2.708256708345066, 3.1272620786933545, 14.36926018313199 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Re9", "chemical_formula_reduced": "FeRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTM0Ng==", "lattice_vectors": [ [ 5.416538616688349, 0, 0 ], [ -2.708269808344139, 4.690860668042329, 0 ], [ 0, 0, 24.422584271689402 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Fe", "Re", "Re", "Re", "Fe", "Re", "Re", "Re", "Fe" ], "system_name": "star" } ]
[ -33787.19429357918 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999309262341 ], [ -1.3541349041720696, 2.3454303340211644, 9.999999309262341 ], [ 1.354134404172105, 2.3454303340211644, 9.999999309262341 ], [ 2.7082693083441747, 0, 9.999999309262341 ], [ 2.708269144385789, 1.5636202211171562, 12.211292135844701 ], [ 1.3541342402137193, 3.9090505551383203, 12.211292135844701 ], [ -1.3541350681304551, 3.9090505551383203, 12.211292135844701 ], [ -1.6395838542404562e-7, 1.5636202211171562, 12.211292135844701 ], [ 0.01512739759503301, 3.132966641523841, 14.351175963655743 ], [ 1.3666676547100067, 0.7920330978831603, 14.351176964981697 ], [ 4.0863540808886825, 0.7956308895074748, 14.312371310267803 ], [ 2.6911582578633126, 3.117352966373581, 14.338938685890232 ], [ -0.6672404760541883, 4.305617013676016, 15.632617530621845 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HFe3Re9", "chemical_formula_reduced": "Fe3HRe9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Re" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNjkxNQ==", "lattice_vectors": [ [ 5.416538616688349, 0, 0 ], [ -2.708269808344139, 4.690860668042329, 0 ], [ 0, 0, 24.422584271689402 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Fe", "Re", "Re", "Re", "Fe", "Re", "Re", "Re", "Fe", "H" ], "system_name": "Hstar" } ]
[ -33804.16304126025 ]
[]
[]
[]
[]
1,000
-0.50988
-33,787.194294
-16.458868
-33,804.163041
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.473325
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.886968366465097, 1.886968366465097, 0 ], [ 1.886968366465097, 0, 1.851114369002373 ], [ 0, 1.886968366465097, 1.851114369002373 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn2Re2", "chemical_formula_reduced": "MnRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODExNQ==", "lattice_vectors": [ [ 3.773936732930194, 0, 0 ], [ 0, 3.773936732930194, 0 ], [ 0, 0, 3.702228738004746 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Re", "Re" ], "system_name": "bulk" } ]
[ -11002.995033620675 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.939666421202017, 2.3036548369774867, 9.999999292331042 ], [ 2.6433453129386444, 0, 9.999999292331042 ], [ 1.2963212082633657, 2.3036548369774867, 9.999999292331042 ], [ 5.286690525877296, 3.0913048812379342, 12.16481633913365 ], [ 1.3470241046752787, 0.7876500442604475, 12.16481633913365 ], [ 2.6433453129386444, 3.0913048812379342, 12.16481633913365 ], [ 3.9903693176139305, 0.7876500442604475, 12.16481633913365 ], [ 2.709777508237444, 1.5844950878701933, 14.370506283043808 ], [ 6.649561129431167, 3.8882199248427263, 14.370577483038769 ], [ 5.35460102107148, 1.5853563878092418, 14.240599392236916 ], [ 4.007576216396251, 3.8890228247859078, 14.240597192237072 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn6Re6", "chemical_formula_reduced": "MnRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTY1Ng==", "lattice_vectors": [ [ 5.286690625877289, 0, 0 ], [ 2.592642816526703, 4.6073096739549735, 0 ], [ 0, 0, 24.329632278267326 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Re", "Re", "Mn", "Mn", "Re", "Re", "Mn", "Mn", "Re", "Re" ], "system_name": "star" } ]
[ -33001.218712582304 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 3.888963694480606, 0.7283547093526045, 9.999999106894878 ], [ 5.185285102743958, 3.0320095463300913, 9.999999106894878 ], [ 1.2456183815419615, 0.7283547093526045, 9.999999106894878 ], [ 2.541939789805313, 3.0320095463300913, 9.999999106894878 ], [ 5.23598786825029, 1.5160047754687005, 12.164816139133663 ], [ 6.532309276513641, 3.8196596124461872, 12.164816139133663 ], [ 3.8889639635749966, 3.8196596124461872, 12.164816139133663 ], [ 2.5926425553116452, 1.5160047754687005, 12.164816139133663 ], [ 5.212795194581626, 4.593745229041547, 14.341547562606543 ], [ 3.9180823438246244, 2.312110199334987, 14.279933498750799 ], [ -0.0032051227679073934, -0.022954132814327163, 14.279927513661258 ], [ 6.592841485395459, 2.309406662269478, 14.338804080281948 ], [ 4.63529924296235, 1.1647639746324934, 15.570964171498444 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMn6Re6", "chemical_formula_reduced": "HMn6Re6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4ODIzNA==", "lattice_vectors": [ [ 5.286690625877289, 0, 0 ], [ 2.592642816526703, 4.6073096739549735, 0 ], [ 0, 0, 24.329632278267326 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Re", "Re", "Mn", "Mn", "Re", "Mn", "Re", "Mn", "Re", "Re", "Mn", "H" ], "system_name": "Hstar" } ]
[ -33018.15090557875 ]
[]
[]
[]
[]
1,003
-0.473325
-33,001.218713
-16.458868
-33,018.150906
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.49055
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9110760647590697, 1.9110760647590697 ], [ 1.9110760647590697, 0, 1.9110760647590697 ], [ 1.9110760647590697, 1.9110760647590697, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NiRe3", "chemical_formula_reduced": "NiRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxNw==", "lattice_vectors": [ [ 3.8221517295181675, 0, 0 ], [ 0, 3.8221517295181675, 0 ], [ 0, 0, 3.8221517295181675 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Ni" ], "system_name": "bulk" } ]
[ -12531.973661745536 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3513349043702167, 2.3405806343643625, 9.999999292331042 ], [ 1.3513349043702167, 2.3405806343643625, 9.999999292331042 ], [ 2.7026697087404408, 0, 9.999999292331042 ], [ 2.7026697087404408, 1.5603870895762417, 12.206719836168269 ], [ 1.3513349043702167, 3.9009677239406044, 12.206719836168269 ], [ -1.3513349043702167, 3.9009677239406044, 12.206719836168269 ], [ 0, 1.5603870895762417, 12.206719836168269 ], [ -0.0000019999998584662082, 3.1594127764181494, 14.33307548569267 ], [ 1.3848018020018682, 0.7608718461554576, 14.333079085692415 ], [ 4.020542015478702, 0.7608732461553585, 14.333074685692726 ], [ 2.702667108740625, 3.12077097915271, 14.33564858551058 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Re9", "chemical_formula_reduced": "NiRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg4MA==", "lattice_vectors": [ [ 5.405339617480867, 0, 0 ], [ -2.7026698087404335, 4.681161668728696, 0 ], [ 0, 0, 24.413439272336564 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Ni", "Re", "Re", "Re", "Ni", "Re", "Re", "Re", "Ni" ], "system_name": "star" } ]
[ -37587.00502823553 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999089572835 ], [ -1.3513349043702167, 2.340580834364348, 9.999999089572835 ], [ 1.3513349043702167, 2.340580834364348, 9.999999089572835 ], [ 2.7026698087404335, 0, 9.999999089572835 ], [ 2.702669811443103, 1.560387221349178, 12.206719636168282 ], [ 1.3513349070728866, 3.900968055713526, 12.206719636168282 ], [ -1.3513349016675469, 3.900968055713526, 12.206719636168282 ], [ 2.702669754661713e-9, 1.560387221349178, 12.206719636168282 ], [ -0.0106970022401367, 3.1385864547754974, 14.34709307276558 ], [ 1.361412422258152, 0.7620280374783513, 14.34707871766329 ], [ 4.046088609456868, 0.7756320877952089, 14.311082297714755 ], [ 2.673680521026026, 3.1040385641525923, 14.314872801536493 ], [ -0.6501479438619351, 4.305799307754829, 15.65082119248733 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HNi3Re9", "chemical_formula_reduced": "HNi3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0OTU1OQ==", "lattice_vectors": [ [ 5.405339617480867, 0, 0 ], [ -2.7026698087404335, 4.681161668728696, 0 ], [ 0, 0, 24.413439272336564 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "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", "Ni", "Re", "Re", "Re", "Ni", "Re", "Re", "Re", "Ni", "H" ], "system_name": "Hstar" } ]
[ -37603.95444617401 ]
[]
[]
[]
[]
1,006
-0.49055
-37,587.005028
-16.458868
-37,603.954446
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.392903
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.915035764478854, 1.915035764478854 ], [ 1.915035764478854, 0, 1.915035764478854 ], [ 1.915035764478854, 1.915035764478854, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeRe3", "chemical_formula_reduced": "FeRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzIxOQ==", "lattice_vectors": [ [ 3.830071728957694, 0, 0 ], [ 0, 3.830071728957694, 0 ], [ 0, 0, 3.830071728957694 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Fe" ], "system_name": "bulk" } ]
[ -11265.28613917402 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3541348041720767, 2.3454302340211712, 9.999999292331042 ], [ 1.3541348041720767, 2.3454302340211712, 9.999999292331042 ], [ 2.70826950834416, 0, 9.999999292331042 ], [ 2.70826950834416, 1.563620189347445, 12.211292135844701 ], [ 1.3541348041720767, 3.9090504233686163, 12.211292135844701 ], [ -1.3541348041720767, 3.9090504233686163, 12.211292135844701 ], [ 0, 1.563620189347445, 12.211292135844701 ], [ -0.000010799999235717525, 3.1315757783880875, 14.330326585887201 ], [ 1.3578995039056607, 0.7796420448271487, 14.330321285887576 ], [ 4.058642412782455, 0.7796602448258608, 14.330326585887201 ], [ 2.708256708345066, 3.1272620786933545, 14.36926018313199 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Re9", "chemical_formula_reduced": "FeRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTM0Ng==", "lattice_vectors": [ [ 5.416538616688349, 0, 0 ], [ -2.708269808344139, 4.690860668042329, 0 ], [ 0, 0, 24.422584271689402 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Fe", "Re", "Re", "Re", "Fe", "Re", "Re", "Re", "Fe" ], "system_name": "star" } ]
[ -33787.19429357918 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999309262341 ], [ -1.3541349041720696, 2.3454303340211644, 9.999999309262341 ], [ 1.354134404172105, 2.3454303340211644, 9.999999309262341 ], [ 2.7082693083441747, 0, 9.999999309262341 ], [ 2.708269144385789, 1.5636202211171562, 12.211292135844701 ], [ 1.3541342402137193, 3.9090505551383203, 12.211292135844701 ], [ -1.3541350681304551, 3.9090505551383203, 12.211292135844701 ], [ -1.6395838542404562e-7, 1.5636202211171562, 12.211292135844701 ], [ -0.02701437427410136, 3.1759558417908273, 14.378605432080377 ], [ 1.3664126621706998, 0.7746848784928181, 14.321125927516169 ], [ 4.006636086009581, 0.7807618321979389, 14.378621160224649 ], [ 2.6704535654133874, 3.1490500266253734, 14.356404570299885 ], [ -0.6743594203037817, 1.9528498264463432, 15.629144687983581 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HFe3Re9", "chemical_formula_reduced": "Fe3HRe9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Re" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNjkxMQ==", "lattice_vectors": [ [ 5.416538616688349, 0, 0 ], [ -2.708269808344139, 4.690860668042329, 0 ], [ 0, 0, 24.422584271689402 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Fe", "Re", "Re", "Re", "Fe", "Re", "Re", "Re", "Fe", "H" ], "system_name": "Hstar" } ]
[ -33804.04606373878 ]
[]
[]
[]
[]
1,008
-0.392903
-33,787.194294
-16.458868
-33,804.046064
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.599355
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9110760647590697, 1.9110760647590697 ], [ 1.9110760647590697, 0, 1.9110760647590697 ], [ 1.9110760647590697, 1.9110760647590697, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NiRe3", "chemical_formula_reduced": "NiRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ni", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxNw==", "lattice_vectors": [ [ 3.8221517295181675, 0, 0 ], [ 0, 3.8221517295181675, 0 ], [ 0, 0, 3.8221517295181675 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Ni" ], "system_name": "bulk" } ]
[ -12531.973661745536 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3513349043702167, 2.3405806343643625, 9.999999292331042 ], [ 1.3513349043702167, 2.3405806343643625, 9.999999292331042 ], [ 2.7026697087404408, 0, 9.999999292331042 ], [ 2.7026697087404408, 1.5603870895762417, 12.206719836168269 ], [ 1.3513349043702167, 3.9009677239406044, 12.206719836168269 ], [ -1.3513349043702167, 3.9009677239406044, 12.206719836168269 ], [ 0, 1.5603870895762417, 12.206719836168269 ], [ -0.0000019999998584662082, 3.1594127764181494, 14.33307548569267 ], [ 1.3848018020018682, 0.7608718461554576, 14.333079085692415 ], [ 4.020542015478702, 0.7608732461553585, 14.333074685692726 ], [ 2.702667108740625, 3.12077097915271, 14.33564858551058 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ni3Re9", "chemical_formula_reduced": "NiRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg4MA==", "lattice_vectors": [ [ 5.405339617480867, 0, 0 ], [ -2.7026698087404335, 4.681161668728696, 0 ], [ 0, 0, 24.413439272336564 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Ni", "Re", "Re", "Re", "Ni", "Re", "Re", "Re", "Ni" ], "system_name": "star" } ]
[ -37587.00502823553 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999089572835 ], [ -1.3513349043702167, 2.340580834364348, 9.999999089572835 ], [ 1.3513349043702167, 2.340580834364348, 9.999999089572835 ], [ 2.7026698087404335, 0, 9.999999089572835 ], [ 2.702669811443103, 1.560387221349178, 12.206719636168282 ], [ 1.3513349070728866, 3.900968055713526, 12.206719636168282 ], [ -1.3513349016675469, 3.900968055713526, 12.206719636168282 ], [ 2.702669754661713e-9, 1.560387221349178, 12.206719636168282 ], [ -0.007603485837004875, 3.2107734364480907, 14.35890451440649 ], [ 1.4111715815085606, 0.7456044017782152, 14.356628376222814 ], [ 3.97223852179346, 0.7417253899295548, 14.358924509013255 ], [ 2.691848724226708, 3.126960232712971, 14.335450083855651 ], [ -0.009913387453120315, 1.5661670657050424, 15.429625960265524 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HNi3Re9", "chemical_formula_reduced": "HNi3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ni", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0OTU1NQ==", "lattice_vectors": [ [ 5.405339617480867, 0, 0 ], [ -2.7026698087404335, 4.681161668728696, 0 ], [ 0, 0, 24.413439272336564 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "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", "Ni", "Re", "Re", "Re", "Ni", "Re", "Re", "Re", "Ni", "H" ], "system_name": "Hstar" } ]
[ -37604.063250348176 ]
[]
[]
[]
[]
1,011
-0.599355
-37,587.005028
-16.458868
-37,604.06325
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.599607
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9569770615107984, 1.9569770615107984 ], [ 1.9569770615107984, 0, 1.9569770615107984 ], [ 1.9569770615107984, 1.9569770615107984, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PtRe3", "chemical_formula_reduced": "PtRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4MA==", "lattice_vectors": [ [ 3.913953723021625, 0, 0 ], [ 0, 3.913953723021625, 0 ], [ 0, 0, 3.913953723021625 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt" ], "system_name": "bulk" } ]
[ -10735.140695332366 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.38379170207335, 2.396797530386067, 9.999999292331042 ], [ 1.38379170207335, 2.396797530386067, 9.999999292331042 ], [ 2.7675834041467, 0, 9.999999292331042 ], [ 2.7675834041467, 1.5978650869240398, 12.259721732417487 ], [ 1.38379170207335, 3.9946626173101065, 12.259721732417487 ], [ -1.38379170207335, 3.9946626173101065, 12.259721732417487 ], [ 0, 1.5978650869240398, 12.259721732417487 ], [ -0.000003899999724009107, 3.2973163666591394, 14.417091779747096 ], [ 1.471762895847901, 0.7481388470565324, 14.41708847974733 ], [ 4.0633936124462275, 0.7481365470566952, 14.417089079747287 ], [ 2.7675829041467352, 3.1957313738479947, 14.4824174751242 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Re9", "chemical_formula_reduced": "PtRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgwOA==", "lattice_vectors": [ [ 5.535166608293414, 0, 0 ], [ -2.767583804146671, 4.793594660772162, 0 ], [ 0, 0, 24.51944326483499 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt" ], "system_name": "star" } ]
[ -32196.779560409876 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999222289143 ], [ -1.3837919020733356, 2.396797330386081, 9.999999222289143 ], [ 1.3837914020733715, 2.396797330386081, 9.999999222289143 ], [ -4.99999964098663e-7, 4.793594660772162, 9.999999222289143 ], [ 2.767583140247636, 1.5978648853261892, 12.259721632417495 ], [ 1.3837912381743003, 3.99466221571227, 12.259721632417495 ], [ -1.383792065972407, 3.99466221571227, 12.259721632417495 ], [ -1.638990713148658e-7, 1.5978648853261892, 12.259721632417495 ], [ 0.0064184208688786715, 3.269141640397968, 14.406089479399238 ], [ 1.4506567167452071, 0.7676110927528119, 14.406096957829435 ], [ 4.095784118639867, 0.7667414100478867, 14.409635947153623 ], [ 2.776060830757461, 3.2005156763873144, 14.465730867429942 ], [ -0.00214850427927038, 4.792151395704507, 15.62481712793396 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPt3Re9", "chemical_formula_reduced": "HPt3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MzIyNA==", "lattice_vectors": [ [ 5.535166608293414, 0, 0 ], [ -2.767583804146671, 4.793594660772162, 0 ], [ 0, 0, 24.51944326483499 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "H" ], "system_name": "Hstar" } ]
[ -32213.838035180215 ]
[]
[]
[]
[]
1,013
-0.599607
-32,196.77956
-16.458868
-32,213.838035
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.370756
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9569770615107984, 1.9569770615107984 ], [ 1.9569770615107984, 0, 1.9569770615107984 ], [ 1.9569770615107984, 1.9569770615107984, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PtRe3", "chemical_formula_reduced": "PtRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4MA==", "lattice_vectors": [ [ 3.913953723021625, 0, 0 ], [ 0, 3.913953723021625, 0 ], [ 0, 0, 3.913953723021625 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt" ], "system_name": "bulk" } ]
[ -10735.140695332366 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.38379170207335, 2.396797530386067, 9.999999292331042 ], [ 1.38379170207335, 2.396797530386067, 9.999999292331042 ], [ 2.7675834041467, 0, 9.999999292331042 ], [ 2.7675834041467, 1.5978650869240398, 12.259721732417487 ], [ 1.38379170207335, 3.9946626173101065, 12.259721732417487 ], [ -1.38379170207335, 3.9946626173101065, 12.259721732417487 ], [ 0, 1.5978650869240398, 12.259721732417487 ], [ -0.000003899999724009107, 3.2973163666591394, 14.417091779747096 ], [ 1.471762895847901, 0.7481388470565324, 14.41708847974733 ], [ 4.0633936124462275, 0.7481365470566952, 14.417089079747287 ], [ 2.7675829041467352, 3.1957313738479947, 14.4824174751242 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Re9", "chemical_formula_reduced": "PtRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgwOA==", "lattice_vectors": [ [ 5.535166608293414, 0, 0 ], [ -2.767583804146671, 4.793594660772162, 0 ], [ 0, 0, 24.51944326483499 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt" ], "system_name": "star" } ]
[ -32196.779560409876 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999222289143 ], [ -1.3837919020733356, 2.396797330386081, 9.999999222289143 ], [ 1.3837914020733715, 2.396797330386081, 9.999999222289143 ], [ -4.99999964098663e-7, 4.793594660772162, 9.999999222289143 ], [ 2.767583140247636, 1.5978648853261892, 12.259721632417495 ], [ 1.3837912381743003, 3.99466221571227, 12.259721632417495 ], [ -1.383792065972407, 3.99466221571227, 12.259721632417495 ], [ -1.638990713148658e-7, 1.5978648853261892, 12.259721632417495 ], [ -0.009658654549816736, 3.308564090984238, 14.442271595852993 ], [ 1.469314747839627, 0.7395348266680722, 14.405602327100453 ], [ 4.036761309402357, 0.7330492225191033, 14.441599076563126 ], [ 2.734696903768029, 3.2057828829941655, 14.48839026572871 ], [ -1.2771092572771237, 2.3216518954801804, 15.501569067507763 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPt3Re9", "chemical_formula_reduced": "HPt3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MzIyMg==", "lattice_vectors": [ [ 5.535166608293414, 0, 0 ], [ -2.767583804146671, 4.793594660772162, 0 ], [ 0, 0, 24.51944326483499 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "H" ], "system_name": "Hstar" } ]
[ -32213.609183768374 ]
[]
[]
[]
[]
1,014
-0.370756
-32,196.77956
-16.458868
-32,213.609184
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.670389
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8767563671877683, 1.8767563671877683, 0 ], [ 1.8767563671877683, 0, 2.310349736503709 ], [ 0, 1.8767563671877683, 2.310349736503709 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Re2", "chemical_formula_reduced": "AgRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM2NA==", "lattice_vectors": [ [ 3.7535127343755366, 0, 0 ], [ 0, 3.7535127343755366, 0 ], [ 0, 0, 4.620699673007405 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Re", "Re" ], "system_name": "bulk" } ]
[ -13299.99586310918 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.654135012175091, 0, 9.999999292331042 ], [ 1.3270675060875454, 2.664348711452299, 9.999999292331042 ], [ -1.3270675060875454, 2.664348711452299, 9.999999292331042 ], [ 2.654135012175091, 1.321980206447558, 12.301477329462575 ], [ 0, 1.321980206447558, 12.301477329462575 ], [ -1.3270675060875454, 3.986328917899857, 12.301477329462575 ], [ 1.3270675060875454, 3.986328917899857, 12.301477329462575 ], [ -0.0009421999333234308, 2.4583642260291825, 14.888277046402775 ], [ 2.6550283121118747, 2.4583881260274913, 14.888277946402713 ], [ 1.327021306090815, 5.053725342363521, 14.469118476065328 ], [ -1.3271169060840498, 5.05354094237657, 14.469027676071756 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Re6", "chemical_formula_reduced": "AgRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjEwMA==", "lattice_vectors": [ [ 5.308269624350211, 0, 0 ], [ -2.6541348121751054, 5.328697622904584, 0 ], [ 0, 0, 24.602954258925177 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Re", "Re", "Ag", "Ag", "Re", "Re", "Ag", "Ag", "Re", "Re" ], "system_name": "star" } ]
[ -39894.013979399526 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999161358415 ], [ 2.6541348121751054, 0, 9.999999161358415 ], [ 1.3270674060875527, 2.664348811452292, 9.999999161358415 ], [ -1.3270674060875527, 2.664348811452292, 9.999999161358415 ], [ 2.654134812175106, 1.3219802981090674, 12.301477129462588 ], [ 0, 1.3219802981090674, 12.301477129462588 ], [ -1.3270674060875527, 3.9863291095613596, 12.301477129462588 ], [ 1.327067406087553, 3.9863291095613596, 12.301477129462588 ], [ -0.005198138954453757, 2.5282702439224063, 14.870660851579249 ], [ 2.6591778487994056, 2.5282348400554, 14.870248629080642 ], [ 1.3267671438162512, 5.102138590357213, 14.455690006156605 ], [ -1.3272229755454334, 5.142419238798692, 14.438534907416848 ], [ 1.3269236316047772, 2.523528481027874, 16.075235811015606 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAg6Re6", "chemical_formula_reduced": "Ag6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1NjMxMw==", "lattice_vectors": [ [ 5.308269624350211, 0, 0 ], [ -2.6541348121751054, 5.328697622904584, 0 ], [ 0, 0, 24.602954258925177 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Re", "Re", "Ag", "Ag", "Re", "Re", "Ag", "Ag", "Re", "Re", "H" ], "system_name": "Hstar" } ]
[ -39909.8024583399 ]
[]
[]
[]
[]
1,020
0.670389
-39,894.013979
-16.458868
-39,909.802458
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.311322
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9241701638324409, 1.9241701638324409 ], [ 1.9241701638324409, 0, 1.9241701638324409 ], [ 1.9241701638324409, 1.9241701638324409, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuRe3", "chemical_formula_reduced": "CuRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg3MQ==", "lattice_vectors": [ [ 3.8483407276648536, 0, 0 ], [ 0, 3.8483407276648536, 0 ], [ 0, 0, 3.8483407276648536 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Cu" ], "system_name": "bulk" } ]
[ -13354.078867188395 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3605938037149934, 2.356617533229481, 9.999999292331042 ], [ 1.3605938037149934, 2.356617533229481, 9.999999292331042 ], [ 2.721187507429994, 0, 9.999999292331042 ], [ 2.721187507429994, 1.5710783888196516, 12.221839635098288 ], [ 1.3605938037149934, 3.9276959220491325, 12.221839635098288 ], [ -1.3605938037149934, 3.9276959220491325, 12.221839635098288 ], [ 0, 1.5710783888196516, 12.221839635098288 ], [ -6.99999950463173e-7, 3.214896672491726, 14.363650683528958 ], [ 1.423589699256969, 0.749168146983692, 14.363649383529047 ], [ 4.018790315602664, 0.7491714469834585, 14.363647983529148 ], [ 2.7211858074301136, 3.142155677639381, 14.472070775856404 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Re9", "chemical_formula_reduced": "CuRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDUzOQ==", "lattice_vectors": [ [ 5.442374614860015, 0, 0 ], [ -2.7211878074299727, 4.71323466645899, 0 ], [ 0, 0, 24.443679270196576 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Cu", "Re", "Re", "Re", "Cu", "Re", "Re", "Re", "Cu" ], "system_name": "star" } ]
[ -40054.99425392554 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999313282888 ], [ -1.3605939037149863, 2.356617333229495, 9.999999313282888 ], [ 1.3605934037150214, 2.356617333229495, 9.999999313282888 ], [ -4.999999649868414e-7, 4.71323466645899, 9.999999313282888 ], [ 2.7211871434845403, 1.5710782205819185, 12.221839635098288 ], [ 1.3605932397695537, 3.9276955538114136, 12.221839635098288 ], [ -1.360594067660454, 3.9276955538114136, 12.221839635098288 ], [ -1.639454675350649e-7, 1.5710782205819185, 12.221839635098288 ], [ -0.03210150198788342, 3.163702041368152, 14.380469506737091 ], [ 1.3632146030441485, 0.7469257773926326, 14.380469628955487 ], [ 4.0525483943386496, 0.7686278051422925, 14.336931842954415 ], [ 2.674922759908882, 3.1154033293735917, 14.449535953600126 ], [ -0.6510048076989903, 4.337355573360173, 15.68394825876374 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCu3Re9", "chemical_formula_reduced": "Cu3HRe9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Re" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNTA4MQ==", "lattice_vectors": [ [ 5.442374614860015, 0, 0 ], [ -2.7211878074299727, 4.71323466645899, 0 ], [ 0, 0, 24.443679270196576 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Cu", "Re", "Re", "Re", "Cu", "Re", "Re", "Re", "Cu", "H" ], "system_name": "Hstar" } ]
[ -40071.76444340391 ]
[]
[]
[]
[]
1,021
-0.311322
-40,054.994254
-16.458868
-40,071.764443
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.635279
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8244156708917572, 1.8244156708917572, 0 ], [ 1.8244156708917572, 0, 2.056777154448255 ], [ 0, 1.8244156708917572, 2.056777154448255 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2Re2", "chemical_formula_reduced": "CuRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA5MQ==", "lattice_vectors": [ [ 3.648831741783486, 0, 0 ], [ 0, 3.648831741783486, 0 ], [ 0, 0, 4.113554708896482 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Re", "Re" ], "system_name": "bulk" } ]
[ -16248.27076663066 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.5801318174120675, 0, 9.999999292331042 ], [ 1.2900659087060338, 2.427882828186257, 9.999999292331042 ], [ -1.2900659087060338, 2.427882828186257, 9.999999292331042 ], [ 2.5801318174120675, 1.3709640029811263, 12.185757237651726 ], [ 0, 1.3709640029811263, 12.185757237651726 ], [ -1.2900659087060338, 3.798846831167383, 12.185757237651726 ], [ 1.2900659087060338, 3.798846831167383, 12.185757237651726 ], [ 0.000059499995789369705, 2.7278188069607174, 14.388583981764505 ], [ 2.5801957174075456, 2.7278271069601296, 14.388592981763868 ], [ 3.870268726113077, 0.30062817872547554, 14.314097187035705 ], [ 1.2901396087008181, 0.3006277787255038, 14.314094087035922 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6Re6", "chemical_formula_reduced": "CuRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYxNg==", "lattice_vectors": [ [ 5.160263634824135, 0, 0 ], [ -2.5801318174120675, 4.855765656372514, 0 ], [ 0, 0, 24.37151427530347 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Re", "Re", "Cu", "Cu", "Re", "Re", "Cu", "Cu", "Re", "Re" ], "system_name": "star" } ]
[ -48738.111343278935 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.8826599406639336, 0.9918697165493823, 9.999999220304428 ], [ 2.0933273549887526, 3.270326055310089, 9.999999220304428 ], [ 3.632002746101464, 0.9918697165493823, 9.999999220304428 ], [ 4.842670160426283, 3.270326055310089, 9.999999220304428 ], [ 5.170677888400015, 1.6351630276550444, 12.185757137651734 ], [ 2.4213350829624845, 1.6351630276550444, 12.185757137651734 ], [ 6.381345302724835, 3.9136193664157504, 12.185757137651734 ], [ 3.6320024972873037, 3.9136193664157504, 12.185757137651734 ], [ 2.730176710210817, -0.0297244725376242, 14.33805389201659 ], [ 0.022242717225208833, -0.01183591992752363, 14.352898946934394 ], [ 1.218019428880911, 2.27454456188168, 14.379498285701116 ], [ 3.9739416933809095, 2.3110385332628325, 14.338052844041478 ], [ 3.350611488045691, 1.1413970046277435, 15.653052114371519 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCu6Re6", "chemical_formula_reduced": "Cu6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4NjQ1Ng==", "lattice_vectors": [ [ 5.498685610875061, 0, 0 ], [ 2.4213348286496386, 4.556912677521413, 0 ], [ 0, 0, 24.37151427530347 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Cu", "Cu", "Re", "Cu", "Re", "Cu", "Re", "Cu", "Cu", "Re", "H" ], "system_name": "Hstar" } ]
[ -48755.20548999661 ]
[]
[]
[]
[]
1,023
-0.635279
-48,738.111343
-16.458868
-48,755.20549
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.721889
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9569770615107984, 1.9569770615107984 ], [ 1.9569770615107984, 0, 1.9569770615107984 ], [ 1.9569770615107984, 1.9569770615107984, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PtRe3", "chemical_formula_reduced": "PtRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4MA==", "lattice_vectors": [ [ 3.913953723021625, 0, 0 ], [ 0, 3.913953723021625, 0 ], [ 0, 0, 3.913953723021625 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt" ], "system_name": "bulk" } ]
[ -10735.140695332366 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.38379170207335, 2.396797530386067, 9.999999292331042 ], [ 1.38379170207335, 2.396797530386067, 9.999999292331042 ], [ 2.7675834041467, 0, 9.999999292331042 ], [ 2.7675834041467, 1.5978650869240398, 12.259721732417487 ], [ 1.38379170207335, 3.9946626173101065, 12.259721732417487 ], [ -1.38379170207335, 3.9946626173101065, 12.259721732417487 ], [ 0, 1.5978650869240398, 12.259721732417487 ], [ -0.000003899999724009107, 3.2973163666591394, 14.417091779747096 ], [ 1.471762895847901, 0.7481388470565324, 14.41708847974733 ], [ 4.0633936124462275, 0.7481365470566952, 14.417089079747287 ], [ 2.7675829041467352, 3.1957313738479947, 14.4824174751242 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Re9", "chemical_formula_reduced": "PtRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgwOA==", "lattice_vectors": [ [ 5.535166608293414, 0, 0 ], [ -2.767583804146671, 4.793594660772162, 0 ], [ 0, 0, 24.51944326483499 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt" ], "system_name": "star" } ]
[ -32196.779560409876 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999222289143 ], [ -1.3837919020733356, 2.396797330386081, 9.999999222289143 ], [ 1.3837914020733715, 2.396797330386081, 9.999999222289143 ], [ -4.99999964098663e-7, 4.793594660772162, 9.999999222289143 ], [ 2.767583140247636, 1.5978648853261892, 12.259721632417495 ], [ 1.3837912381743003, 3.99466221571227, 12.259721632417495 ], [ -1.383792065972407, 3.99466221571227, 12.259721632417495 ], [ -1.638990713148658e-7, 1.5978648853261892, 12.259721632417495 ], [ -0.0010183941852868195, 3.326463546016969, 14.435209481284412 ], [ 1.4987151790038498, 0.7325606929064401, 14.438119816602732 ], [ 4.037644755061864, 0.7344123003352726, 14.43522110350052 ], [ 2.7664542893906834, 3.196347674591341, 14.477871007737557 ], [ 0.00019116467754509703, 1.5977916967229084, 15.421968117076185 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPt3Re9", "chemical_formula_reduced": "HPt3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MzIyMA==", "lattice_vectors": [ [ 5.535166608293414, 0, 0 ], [ -2.767583804146671, 4.793594660772162, 0 ], [ 0, 0, 24.51944326483499 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "Re", "Re", "Re", "Pt", "H" ], "system_name": "Hstar" } ]
[ -32213.96031742492 ]
[]
[]
[]
[]
1,026
-0.721889
-32,196.77956
-16.458868
-32,213.960317
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.469974
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9531315617829323, 1.9531315617829323 ], [ 1.9531315617829323, 0, 1.9531315617829323 ], [ 1.9531315617829323, 1.9531315617829323, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PdRe3", "chemical_formula_reduced": "PdRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzM2MQ==", "lattice_vectors": [ [ 3.9062627235658933, 0, 0 ], [ 0, 3.9062627235658933, 0 ], [ 0, 0, 3.9062627235658933 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pd" ], "system_name": "bulk" } ]
[ -10563.454553669475 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3810726022657722, 2.3920879307193506, 9.999999292331042 ], [ 1.3810726022657722, 2.3920879307193506, 9.999999292331042 ], [ 2.7621452045315444, 0, 9.999999292331042 ], [ 2.7621452045315444, 1.5947252871462338, 12.255281432731714 ], [ 1.3810726022657722, 3.9868132178655844, 12.255281432731714 ], [ -1.3810726022657722, 3.9868132178655844, 12.255281432731714 ], [ 0, 1.5947252871462338, 12.255281432731714 ], [ -0.0000012999999080030355, 3.296325066729291, 14.399357781002076 ], [ 1.4736168957166993, 0.7439325473541992, 14.399359481001957 ], [ 4.050676313346191, 0.7439367473539019, 14.399357781002076 ], [ 2.7621401045319054, 3.189448874292588, 14.530996371686422 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pd3Re9", "chemical_formula_reduced": "PdRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTYwMA==", "lattice_vectors": [ [ 5.524290609063074, 0, 0 ], [ -2.7621448045315726, 4.784175661438716, 0 ], [ 0, 0, 24.5105632654634 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Pd", "Re", "Re", "Re", "Pd", "Re", "Re", "Re", "Pd" ], "system_name": "star" } ]
[ -31682.01470121827 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999484067564 ], [ -1.3810724022657863, 2.392087830719358, 9.999999484067564 ], [ 1.3810729022657509, 2.392087830719358, 9.999999484067564 ], [ 2.762145304531537, 0, 9.999999484067564 ], [ 2.762145473960337, 1.5947252188848466, 12.2552816327317 ], [ 1.3810730716945505, 3.9868130496042045, 12.2552816327317 ], [ -1.3810722328369867, 3.9868130496042045, 12.2552816327317 ], [ 1.6942879987880133e-7, 1.5947252188848466, 12.2552816327317 ], [ -0.017902847132813093, 3.3076722790863164, 14.425156356038881 ], [ 1.469741049283829, 0.7396223383664994, 14.391213123095772 ], [ 4.023678838061896, 0.7432053271237424, 14.424902549156267 ], [ 2.725598603886417, 3.2046949503852065, 14.537163919200808 ], [ -1.1923153873564534, 2.271503419935847, 15.507178578361057 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPd3Re9", "chemical_formula_reduced": "HPd3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxNTk3MA==", "lattice_vectors": [ [ 5.524290609063074, 0, 0 ], [ -2.7621448045315726, 4.784175661438716, 0 ], [ 0, 0, 24.5105632654634 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "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", "Pd", "Re", "Re", "Re", "Pd", "Re", "Re", "Re", "Pd", "H" ], "system_name": "Hstar" } ]
[ -31698.943542860678 ]
[]
[]
[]
[]
1,028
-0.469974
-31,682.014701
-16.458868
-31,698.943543
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.34285
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9241701638324409, 1.9241701638324409 ], [ 1.9241701638324409, 0, 1.9241701638324409 ], [ 1.9241701638324409, 1.9241701638324409, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuRe3", "chemical_formula_reduced": "CuRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg3MQ==", "lattice_vectors": [ [ 3.8483407276648536, 0, 0 ], [ 0, 3.8483407276648536, 0 ], [ 0, 0, 3.8483407276648536 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Cu" ], "system_name": "bulk" } ]
[ -13354.078867188395 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3605938037149934, 2.356617533229481, 9.999999292331042 ], [ 1.3605938037149934, 2.356617533229481, 9.999999292331042 ], [ 2.721187507429994, 0, 9.999999292331042 ], [ 2.721187507429994, 1.5710783888196516, 12.221839635098288 ], [ 1.3605938037149934, 3.9276959220491325, 12.221839635098288 ], [ -1.3605938037149934, 3.9276959220491325, 12.221839635098288 ], [ 0, 1.5710783888196516, 12.221839635098288 ], [ -6.99999950463173e-7, 3.214896672491726, 14.363650683528958 ], [ 1.423589699256969, 0.749168146983692, 14.363649383529047 ], [ 4.018790315602664, 0.7491714469834585, 14.363647983529148 ], [ 2.7211858074301136, 3.142155677639381, 14.472070775856404 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Re9", "chemical_formula_reduced": "CuRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDUzOQ==", "lattice_vectors": [ [ 5.442374614860015, 0, 0 ], [ -2.7211878074299727, 4.71323466645899, 0 ], [ 0, 0, 24.443679270196576 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Cu", "Re", "Re", "Re", "Cu", "Re", "Re", "Re", "Cu" ], "system_name": "star" } ]
[ -40054.99425392554 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999313282888 ], [ -1.3605939037149863, 2.356617333229495, 9.999999313282888 ], [ 1.3605934037150214, 2.356617333229495, 9.999999313282888 ], [ -4.999999649868414e-7, 4.71323466645899, 9.999999313282888 ], [ 2.7211871434845403, 1.5710782205819185, 12.221839635098288 ], [ 1.3605932397695537, 3.9276955538114136, 12.221839635098288 ], [ -1.360594067660454, 3.9276955538114136, 12.221839635098288 ], [ -1.639454675350649e-7, 1.5710782205819185, 12.221839635098288 ], [ -0.08847699801565834, 3.2154985484998533, 14.41998254317161 ], [ 1.3961621941481435, 0.7267127735917392, 14.347182275412694 ], [ 3.971164358212464, 0.7319798793167925, 14.42801632501895 ], [ 2.6338369807915827, 3.1465760790164525, 14.4531153148867 ], [ -0.8871443231596449, 2.0238014486386238, 15.648117809273355 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCu3Re9", "chemical_formula_reduced": "Cu3HRe9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Re" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNTA3OQ==", "lattice_vectors": [ [ 5.442374614860015, 0, 0 ], [ -2.7211878074299727, 4.71323466645899, 0 ], [ 0, 0, 24.443679270196576 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Cu", "Re", "Re", "Re", "Cu", "Re", "Re", "Re", "Cu", "H" ], "system_name": "Hstar" } ]
[ -40071.79597105749 ]
[]
[]
[]
[]
1,029
-0.34285
-40,054.994254
-16.458868
-40,071.795971
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.629778
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8598152683866374, 1.8598152683866374, 0 ], [ 1.8598152683866374, 0, 2.1297663492830363 ], [ 0, 1.8598152683866374, 2.1297663492830363 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Re2Zn2", "chemical_formula_reduced": "ReZn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Re", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODIzNw==", "lattice_vectors": [ [ 3.7196307367732606, 0, 0 ], [ 0, 3.7196307367732606, 0 ], [ 0, 0, 4.259532698566073 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Re" ], "system_name": "bulk" } ]
[ -17821.616507693703 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.630141513873036, 0, 9.999999292331042 ], [ 1.3150708069365147, 2.503066122865768, 9.999999292331042 ], [ -1.3150708069365147, 2.503066122865768, 9.999999292331042 ], [ 2.630141513873036, 1.3818342022118761, 12.237895433962066 ], [ 0, 1.3818342022118761, 12.237895433962066 ], [ -1.3150708069365147, 3.884900325077644, 12.237895433962066 ], [ 1.3150708069365147, 3.884900325077644, 12.237895433962066 ], [ -0.0000834999940909642, 2.7186986076061253, 14.672186461694835 ], [ 2.6300935138764334, 2.718697707606189, 14.672161561696598 ], [ 3.9452158208093033, 0.17717638746177616, 14.369813483092836 ], [ 1.31508330693563, 0.17720088746004237, 14.369838283091081 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Re6Zn6", "chemical_formula_reduced": "ReZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg3Mg==", "lattice_vectors": [ [ 5.2602826277461014, 0, 0 ], [ -2.6301418138730153, 5.006132645731508, 0 ], [ 0, 0, 24.475791267924105 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Re", "Zn", "Zn", "Re", "Re", "Zn", "Zn", "Re", "Re" ], "system_name": "star" } ]
[ -53460.1576200824 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ 2.630141513873036, 0, 9.999999292331042 ], [ 1.3150708069365147, 2.503066122865768, 9.999999292331042 ], [ -1.3150708069365147, 2.503066122865768, 9.999999292331042 ], [ 2.630141513873036, 1.3818342022118761, 12.237895433962066 ], [ 0, 1.3818342022118761, 12.237895433962066 ], [ -1.3150708069365147, 3.884900325077644, 12.237895433962066 ], [ 1.3150708069365147, 3.884900325077644, 12.237895433962066 ], [ -0.0004193999703203639, 2.704957808578519, 14.624790065048932 ], [ 2.6290046139534913, 2.6582886118811535, 14.618871065467802 ], [ 3.9045855236845837, 0.14657288962749088, 14.418730179631151 ], [ 1.3499284044697506, 0.14637578964143902, 14.41832477965984 ], [ -0.003248999770078356, 0.2316577836062966, 15.695455889281229 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HRe6Zn6", "chemical_formula_reduced": "HRe6Zn6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re", "Zn" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NjE2OA==", "lattice_vectors": [ [ 5.2602826277461014, 0, 0 ], [ -2.6301418138730153, 5.006132645731508, 0 ], [ 0, 0, 24.475791267924105 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Re", "Zn", "Zn", "Re", "Re", "Zn", "Zn", "Re", "Re", "H" ], "system_name": "Hstar" } ]
[ -53477.24626520249 ]
[]
[]
[]
[]
1,030
-0.629778
-53,460.15762
-16.458868
-53,477.246265
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.035508
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9987125585573067, 1.9987125585573067 ], [ 1.9987125585573067, 0, 1.9987125585573067 ], [ 1.9987125585573067, 1.9987125585573067, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "HgRe3", "chemical_formula_reduced": "HgRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4Nw==", "lattice_vectors": [ [ 3.9974247171146415, 0, 0 ], [ 0, 3.9974247171146415, 0 ], [ 0, 0, 3.9974247171146415 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Hg" ], "system_name": "bulk" } ]
[ -9326.405742786612 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4133031999849126, 2.447912926768789, 9.999999292331042 ], [ 1.4133031999849126, 2.447912926768789, 9.999999292331042 ], [ 2.8266062999698325, 0, 9.999999292331042 ], [ 2.8266062999698325, 1.6319418845125306, 12.30791372900709 ], [ 1.4133031999849126, 4.079854811281319, 12.30791372900709 ], [ -1.4133031999849126, 4.079854811281319, 12.30791372900709 ], [ 0, 1.6319418845125306, 12.30791372900709 ], [ 0.00004339999692871672, 3.4452964561870476, 14.491093874510197 ], [ 1.5704293888655791, 0.7252711486748086, 14.491078574511281 ], [ 4.0828041110726065, 0.7252342486774199, 14.491062374512426 ], [ 2.8266206999688133, 3.2638778690254786, 15.09839483153339 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Hg3Re9", "chemical_formula_reduced": "HgRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgzNw==", "lattice_vectors": [ [ 5.653212599939665, 0, 0 ], [ -2.826606799969797, 4.8958256535375915, 0 ], [ 0, 0, 24.615827258014196 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Hg", "Re", "Re", "Re", "Hg", "Re", "Re", "Re", "Hg" ], "system_name": "star" } ]
[ -27974.399593257178 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999217243674 ], [ -1.4133033999848985, 2.4479128267687957, 9.999999217243674 ], [ 1.413302899984934, 2.4479128267687957, 9.999999217243674 ], [ 2.8266062999698325, 0, 9.999999217243674 ], [ 2.8266061361297843, 1.6319418828805887, 12.307913629007098 ], [ 1.4133027361448858, 4.079854709649385, 12.307913629007098 ], [ -1.413303563824947, 4.079854709649385, 12.307913629007098 ], [ -1.6384004852820766e-7, 1.6319418828805887, 12.307913629007098 ], [ -0.18498325662068882, 3.334122340477861, 14.52050300355559 ], [ 1.381646249291969, 0.6206796555427444, 14.520487200194488 ], [ 4.066607156861164, 0.7159614261839627, 14.421376125668138 ], [ 2.6305999985029183, 3.150770771424091, 15.07354583454413 ], [ -0.49227839977953325, 4.611624389243348, 15.833804699390637 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HHg3Re9", "chemical_formula_reduced": "HHg3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hg", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MjMwMA==", "lattice_vectors": [ [ 5.653212599939665, 0, 0 ], [ -2.826606799969797, 4.8958256535375915, 0 ], [ 0, 0, 24.615827258014196 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Hg", "Re", "Re", "Re", "Hg", "Re", "Re", "Re", "Hg", "H" ], "system_name": "Hstar" } ]
[ -27990.822953103587 ]
[]
[]
[]
[]
1,033
0.035508
-27,974.399593
-16.458868
-27,990.822953
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.583529
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9987125585573067, 1.9987125585573067 ], [ 1.9987125585573067, 0, 1.9987125585573067 ], [ 1.9987125585573067, 1.9987125585573067, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "HgRe3", "chemical_formula_reduced": "HgRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg4Nw==", "lattice_vectors": [ [ 3.9974247171146415, 0, 0 ], [ 0, 3.9974247171146415, 0 ], [ 0, 0, 3.9974247171146415 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Hg" ], "system_name": "bulk" } ]
[ -9326.405742786612 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4133031999849126, 2.447912926768789, 9.999999292331042 ], [ 1.4133031999849126, 2.447912926768789, 9.999999292331042 ], [ 2.8266062999698325, 0, 9.999999292331042 ], [ 2.8266062999698325, 1.6319418845125306, 12.30791372900709 ], [ 1.4133031999849126, 4.079854811281319, 12.30791372900709 ], [ -1.4133031999849126, 4.079854811281319, 12.30791372900709 ], [ 0, 1.6319418845125306, 12.30791372900709 ], [ 0.00004339999692871672, 3.4452964561870476, 14.491093874510197 ], [ 1.5704293888655791, 0.7252711486748086, 14.491078574511281 ], [ 4.0828041110726065, 0.7252342486774199, 14.491062374512426 ], [ 2.8266206999688133, 3.2638778690254786, 15.09839483153339 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Hg3Re9", "chemical_formula_reduced": "HgRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgzNw==", "lattice_vectors": [ [ 5.653212599939665, 0, 0 ], [ -2.826606799969797, 4.8958256535375915, 0 ], [ 0, 0, 24.615827258014196 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Hg", "Re", "Re", "Re", "Hg", "Re", "Re", "Re", "Hg" ], "system_name": "star" } ]
[ -27974.399593257178 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999217243674 ], [ -1.4133033999848985, 2.4479128267687957, 9.999999217243674 ], [ 1.413302899984934, 2.4479128267687957, 9.999999217243674 ], [ 2.8266062999698325, 0, 9.999999217243674 ], [ 2.8266061361297843, 1.6319418828805887, 12.307913629007098 ], [ 1.4133027361448858, 4.079854709649385, 12.307913629007098 ], [ -1.413303563824947, 4.079854709649385, 12.307913629007098 ], [ -1.6384004852820766e-7, 1.6319418828805887, 12.307913629007098 ], [ -0.0023777003818623577, 3.447254913221735, 14.513156262215471 ], [ 1.5694966450071048, 0.7257678237179064, 14.51487346232499 ], [ 4.079923122831951, 0.7263286405465191, 14.513157813012588 ], [ 2.820049358971862, 3.2676518477670737, 15.025975576057226 ], [ -0.006900108093509716, 1.6359838177902415, 15.393127778200414 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HHg3Re9", "chemical_formula_reduced": "HHg3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hg", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MjI5Ng==", "lattice_vectors": [ [ 5.653212599939665, 0, 0 ], [ -2.826606799969797, 4.8958256535375915, 0 ], [ 0, 0, 24.615827258014196 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Hg", "Re", "Re", "Re", "Hg", "Re", "Re", "Re", "Hg", "H" ], "system_name": "Hstar" } ]
[ -27991.441989637136 ]
[]
[]
[]
[]
1,034
-0.583529
-27,974.399593
-16.458868
-27,991.44199
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.015105
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.951760461879961, 1.951760461879961 ], [ 1.951760461879961, 0, 1.951760461879961 ], [ 1.951760461879961, 1.951760461879961, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AlRe3", "chemical_formula_reduced": "AlRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk2Ng==", "lattice_vectors": [ [ 3.9035207237599363, 0, 0 ], [ 0, 3.9035207237599363, 0 ], [ 0, 0, 3.9035207237599363 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Al" ], "system_name": "bulk" } ]
[ -7938.283685632861 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3801031023343806, 2.3904086308381896, 9.999999292331042 ], [ 1.3801031023343806, 2.3904086308381896, 9.999999292331042 ], [ 2.760206204668761, 0, 9.999999292331042 ], [ 2.760206204668761, 1.5936057872254574, 12.253698132843759 ], [ 1.3801031023343806, 3.984014418063647, 12.253698132843759 ], [ -1.3801031023343806, 3.984014418063647, 12.253698132843759 ], [ 0, 1.5936057872254574, 12.253698132843759 ], [ -0.0000015999998867729666, 3.2528193698080545, 14.447816577572798 ], [ 1.4369064983145803, 0.7640127459331858, 14.44780507757361 ], [ 4.083474811025144, 0.7639914459346931, 14.447807777573422 ], [ 2.7601882046700355, 3.1872089744510985, 14.641852663841465 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Al3Re9", "chemical_formula_reduced": "AlRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk4NA==", "lattice_vectors": [ [ 5.520412609337508, 0, 0 ], [ -2.76020580466879, 4.780817661676351, 0 ], [ 0, 0, 24.507396265687518 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Al", "Re", "Re", "Re", "Al", "Re", "Re", "Re", "Al" ], "system_name": "star" } ]
[ -23809.06884912355 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.3801031023343806, 2.3904086308381896, 9.999999292331042 ], [ 1.3801031023343806, 2.3904086308381896, 9.999999292331042 ], [ 2.760206204668761, 0, 9.999999292331042 ], [ 2.760206204668761, 1.5936057872254574, 12.253698132843759 ], [ 1.3801031023343806, 3.984014418063647, 12.253698132843759 ], [ -1.3801031023343806, 3.984014418063647, 12.253698132843759 ], [ 0, 1.5936057872254574, 12.253698132843759 ], [ 0.00106149992488094, 3.0222385861255416, 14.582498668041763 ], [ 1.459548896712248, 0.7302823483201815, 14.427201179031686 ], [ 4.061348712590938, 0.7292432483937155, 14.427216579030596 ], [ 2.760587404641785, 3.1741150753777134, 14.645728763567165 ], [ 0.0003279999767884582, 3.178038875100038, 16.259748949347962 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAl3Re9", "chemical_formula_reduced": "Al3HRe9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Re" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzODMxNw==", "lattice_vectors": [ [ 5.520412609337508, 0, 0 ], [ -2.76020580466879, 4.780817661676351, 0 ], [ 0, 0, 24.507396265687518 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Al", "Re", "Re", "Re", "Al", "Re", "Re", "Re", "Al", "H" ], "system_name": "Hstar" } ]
[ -23825.542821463663 ]
[]
[]
[]
[]
1,035
-0.015105
-23,809.068849
-16.458868
-23,825.542821
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.118177
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9259535637062353, 1.9259535637062353, 0 ], [ 1.9259535637062353, 0, 1.978623359978957 ], [ 0, 1.9259535637062353, 1.978623359978957 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al2Re2", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI1MQ==", "lattice_vectors": [ [ 3.8519067274124987, 0, 0 ], [ 0, 3.8519067274124987, 0 ], [ 0, 0, 3.957246719957914 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re" ], "system_name": "bulk" } ]
[ -5417.411448911979 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7236991072522554, 0, 9.999999292331042 ], [ 1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ -1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ 2.7236991072522554, 1.5442583907176197, 12.243613133557444 ], [ 0, 1.5442583907176197, 12.243613133557444 ], [ -1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ 1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ -0.000003799999731085796, 2.9102917940476694, 14.631105264602025 ], [ 2.7236963072524536, 2.9103041940467915, 14.631106864601913 ], [ 4.085543710878733, 0.4906618652773804, 14.337373085388542 ], [ 1.361866803624907, 0.49065866527760693, 14.337386885387565 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al6Re6", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg5Ng==", "lattice_vectors": [ [ 5.447398614504483, 0, 0 ], [ -2.7236988072522768, 4.803947660039513, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re" ], "system_name": "star" } ]
[ -16247.363830390444 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999309579382 ], [ -1.3618494036261384, 2.4019738300197564, 9.999999309579382 ], [ 1.361849903626103, 2.4019738300197564, 9.999999309579382 ], [ 2.7236993072522413, 0, 9.999999309579382 ], [ 2.7236994707039797, 1.5442582842043753, 12.243613133557444 ], [ 1.361850067077841, 3.9462321142241317, 12.243613133557444 ], [ -1.3618492401744002, 3.9462321142241317, 12.243613133557444 ], [ 1.63451738477427e-7, 1.5442582842043753, 12.243613133557444 ], [ 0.02559390291635877, 2.935895867037497, 14.584463969961929 ], [ 1.3615234183952443, 0.4573736723433227, 14.29962324029475 ], [ 4.0851953933958915, 0.5103934351105145, 14.432589025848541 ], [ 2.697545671545637, 2.935917278232217, 14.584484049487468 ], [ 4.085314500192288, 1.8918335677548737, 15.596741147258701 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAl6Re6", "chemical_formula_reduced": "Al6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MzcxNw==", "lattice_vectors": [ [ 5.447398614504483, 0, 0 ], [ -2.7236988072522768, 4.803947660039513, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "H" ], "system_name": "Hstar" } ]
[ -16263.704520556043 ]
[]
[]
[]
[]
1,038
0.118177
-16,247.36383
-16.458868
-16,263.704521
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.012886
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.951760461879961, 1.951760461879961 ], [ 1.951760461879961, 0, 1.951760461879961 ], [ 1.951760461879961, 1.951760461879961, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AlRe3", "chemical_formula_reduced": "AlRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk2Ng==", "lattice_vectors": [ [ 3.9035207237599363, 0, 0 ], [ 0, 3.9035207237599363, 0 ], [ 0, 0, 3.9035207237599363 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Al" ], "system_name": "bulk" } ]
[ -7938.283685632861 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3801031023343806, 2.3904086308381896, 9.999999292331042 ], [ 1.3801031023343806, 2.3904086308381896, 9.999999292331042 ], [ 2.760206204668761, 0, 9.999999292331042 ], [ 2.760206204668761, 1.5936057872254574, 12.253698132843759 ], [ 1.3801031023343806, 3.984014418063647, 12.253698132843759 ], [ -1.3801031023343806, 3.984014418063647, 12.253698132843759 ], [ 0, 1.5936057872254574, 12.253698132843759 ], [ -0.0000015999998867729666, 3.2528193698080545, 14.447816577572798 ], [ 1.4369064983145803, 0.7640127459331858, 14.44780507757361 ], [ 4.083474811025144, 0.7639914459346931, 14.447807777573422 ], [ 2.7601882046700355, 3.1872089744510985, 14.641852663841465 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Al3Re9", "chemical_formula_reduced": "AlRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk4NA==", "lattice_vectors": [ [ 5.520412609337508, 0, 0 ], [ -2.76020580466879, 4.780817661676351, 0 ], [ 0, 0, 24.507396265687518 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Al", "Re", "Re", "Re", "Al", "Re", "Re", "Re", "Al" ], "system_name": "star" } ]
[ -23809.06884912355 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999924663574 ], [ -1.380102902334395, 2.3904088308381755, 9.99999924663574 ], [ 1.380103402334359, 2.3904088308381755, 9.99999924663574 ], [ 2.760206304668754, 0, 9.99999924663574 ], [ 2.760206474095615, 1.5936058856318445, 12.253698132843759 ], [ 1.3801035717612198, 3.98401471647002, 12.253698132843759 ], [ -1.3801027329075344, 3.98401471647002, 12.253698132843759 ], [ 1.6942686076326652e-7, 1.5936058856318445, 12.253698132843759 ], [ -0.1137267164012441, 2.94956212524269, 14.603648764067227 ], [ 1.3055443153002195, 0.6521364736671609, 14.421361353721457 ], [ 3.918851455203994, 0.5481280308773101, 14.435043416430851 ], [ 2.6743819451256443, 3.054429963034586, 14.638152163599575 ], [ -0.6235928359172757, 2.691216004030328, 16.200255341599632 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAl3Re9", "chemical_formula_reduced": "Al3HRe9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Re" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMTc5Ng==", "lattice_vectors": [ [ 5.520412609337508, 0, 0 ], [ -2.76020580466879, 4.780817661676351, 0 ], [ 0, 0, 24.507396265687518 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Al", "Re", "Re", "Re", "Al", "Re", "Re", "Re", "Al", "H" ], "system_name": "Hstar" } ]
[ -23825.54060278348 ]
[]
[]
[]
[]
1,041
-0.012886
-23,809.068849
-16.458868
-23,825.540603
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.071848
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9259535637062353, 1.9259535637062353, 0 ], [ 1.9259535637062353, 0, 1.978623359978957 ], [ 0, 1.9259535637062353, 1.978623359978957 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al2Re2", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI1MQ==", "lattice_vectors": [ [ 3.8519067274124987, 0, 0 ], [ 0, 3.8519067274124987, 0 ], [ 0, 0, 3.957246719957914 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re" ], "system_name": "bulk" } ]
[ -5417.411448911979 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7236991072522554, 0, 9.999999292331042 ], [ 1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ -1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ 2.7236991072522554, 1.5442583907176197, 12.243613133557444 ], [ 0, 1.5442583907176197, 12.243613133557444 ], [ -1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ 1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ -0.000003799999731085796, 2.9102917940476694, 14.631105264602025 ], [ 2.7236963072524536, 2.9103041940467915, 14.631106864601913 ], [ 4.085543710878733, 0.4906618652773804, 14.337373085388542 ], [ 1.361866803624907, 0.49065866527760693, 14.337386885387565 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al6Re6", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg5Ng==", "lattice_vectors": [ [ 5.447398614504483, 0, 0 ], [ -2.7236988072522768, 4.803947660039513, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re" ], "system_name": "star" } ]
[ -16247.363830390444 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ 2.7236991072522554, 0, 9.999999292331042 ], [ 1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ -1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ 2.7236991072522554, 1.5442583907176197, 12.243613133557444 ], [ 0, 1.5442583907176197, 12.243613133557444 ], [ -1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ 1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ -0.000005799999589552005, 2.977905089262886, 14.616353065645994 ], [ 2.7237581072480803, 2.9779645892586752, 14.616346965646425 ], [ 4.085506010881401, 0.5916532581305326, 14.516519672710892 ], [ 1.3618803036239517, 0.5266535627303597, 14.307921187472761 ], [ 4.0855768108763915, 0.39612537196743514, 16.19687985379701 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAl6Re6", "chemical_formula_reduced": "Al6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NDQwOA==", "lattice_vectors": [ [ 5.447398614504483, 0, 0 ], [ -2.7236988072522768, 4.803947660039513, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "H" ], "system_name": "Hstar" } ]
[ -16263.894545812991 ]
[]
[]
[]
[]
1,042
-0.071848
-16,247.36383
-16.458868
-16,263.894546
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.30023
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9259535637062353, 1.9259535637062353, 0 ], [ 1.9259535637062353, 0, 1.978623359978957 ], [ 0, 1.9259535637062353, 1.978623359978957 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al2Re2", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI1MQ==", "lattice_vectors": [ [ 3.8519067274124987, 0, 0 ], [ 0, 3.8519067274124987, 0 ], [ 0, 0, 3.957246719957914 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re" ], "system_name": "bulk" } ]
[ -5417.411448911979 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7236991072522554, 0, 9.999999292331042 ], [ 1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ -1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ 2.7236991072522554, 1.5442583907176197, 12.243613133557444 ], [ 0, 1.5442583907176197, 12.243613133557444 ], [ -1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ 1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ -0.000003799999731085796, 2.9102917940476694, 14.631105264602025 ], [ 2.7236963072524536, 2.9103041940467915, 14.631106864601913 ], [ 4.085543710878733, 0.4906618652773804, 14.337373085388542 ], [ 1.361866803624907, 0.49065866527760693, 14.337386885387565 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al6Re6", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg5Ng==", "lattice_vectors": [ [ 5.447398614504483, 0, 0 ], [ -2.7236988072522768, 4.803947660039513, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re" ], "system_name": "star" } ]
[ -16247.363830390444 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999309579382 ], [ -1.3618494036261384, 2.4019738300197564, 9.999999309579382 ], [ 1.361849903626103, 2.4019738300197564, 9.999999309579382 ], [ 2.7236993072522413, 0, 9.999999309579382 ], [ 2.7236994707039797, 1.5442582842043753, 12.243613133557444 ], [ 1.361850067077841, 3.9462321142241317, 12.243613133557444 ], [ -1.3618492401744002, 3.9462321142241317, 12.243613133557444 ], [ 1.63451738477427e-7, 1.5442582842043753, 12.243613133557444 ], [ -0.0005407343358938554, 2.9471442480321595, 14.55318134250788 ], [ 1.403840576428353, 0.5158462279612572, 14.403365063993995 ], [ 4.042315275212273, 0.5163581990752306, 14.404292738073897 ], [ 2.723145467565802, 2.931452839965156, 14.57330609595383 ], [ 2.7227061046131804, 5.388519144009504, 15.653292584267861 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAl6Re6", "chemical_formula_reduced": "Al6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4MzczNw==", "lattice_vectors": [ [ 5.447398614504483, 0, 0 ], [ -2.7236988072522768, 4.803947660039513, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "H" ], "system_name": "Hstar" } ]
[ -16264.122927692408 ]
[]
[]
[]
[]
1,053
-0.30023
-16,247.36383
-16.458868
-16,264.122928
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.303343
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9259535637062353, 1.9259535637062353, 0 ], [ 1.9259535637062353, 0, 1.978623359978957 ], [ 0, 1.9259535637062353, 1.978623359978957 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al2Re2", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI1MQ==", "lattice_vectors": [ [ 3.8519067274124987, 0, 0 ], [ 0, 3.8519067274124987, 0 ], [ 0, 0, 3.957246719957914 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re" ], "system_name": "bulk" } ]
[ -5417.411448911979 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7236991072522554, 0, 9.999999292331042 ], [ 1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ -1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ 2.7236991072522554, 1.5442583907176197, 12.243613133557444 ], [ 0, 1.5442583907176197, 12.243613133557444 ], [ -1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ 1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ -0.000003799999731085796, 2.9102917940476694, 14.631105264602025 ], [ 2.7236963072524536, 2.9103041940467915, 14.631106864601913 ], [ 4.085543710878733, 0.4906618652773804, 14.337373085388542 ], [ 1.361866803624907, 0.49065866527760693, 14.337386885387565 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al6Re6", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg5Ng==", "lattice_vectors": [ [ 5.447398614504483, 0, 0 ], [ -2.7236988072522768, 4.803947660039513, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re" ], "system_name": "star" } ]
[ -16247.363830390444 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.2689114307122626, 0.8460728775294056, 9.999999309579382 ], [ 4.030091235312125, 0.8460728775294056, 9.999999309579382 ], [ 2.6122753356465624, 3.215442209856481, 9.999999309579382 ], [ 5.373455140246425, 3.215442209856481, 9.999999309579382 ], [ 2.6867275687798484, 1.6077211025588714, 12.243613133557444 ], [ 5.447907373379711, 1.6077211025588714, 12.243613133557444 ], [ 4.030091473714148, 3.977090434885947, 12.243613133557444 ], [ 6.791271278314011, 3.977090434885947, 12.243613133557444 ], [ 2.848484666344928, -0.1889056230827195, 14.403802650727387 ], [ 0.10326817082199158, -0.13803967054461533, 14.572072356032812 ], [ 1.4298124115593671, 2.249401149698132, 14.550925383326343 ], [ 4.2312979640715325, 2.2548622237749165, 14.407414271729525 ], [ 3.4856492609004843, 1.0589378997510617, 15.657803033397357 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAl6Re6", "chemical_formula_reduced": "Al6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MzI5Nw==", "lattice_vectors": [ [ 5.522359609199725, 0, 0 ], [ 2.6867278098685996, 4.738738664654151, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Al", "Re", "Al", "Al", "Re", "Al", "Re", "Re", "Al", "Al", "Re", "H" ], "system_name": "Hstar" } ]
[ -16264.126040946838 ]
[]
[]
[]
[]
1,054
-0.303343
-16,247.36383
-16.458868
-16,264.126041
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.989087
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9896785591966148, 1.9896785591966148 ], [ 1.9896785591966148, 0, 1.9896785591966148 ], [ 1.9896785591966148, 1.9896785591966148, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Mo4", "chemical_formula_reduced": "Mo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYxNw==", "lattice_vectors": [ [ 3.979356718393258, 0, 0 ], [ 0, 3.979356718393258, 0 ], [ 0, 0, 3.979356718393258 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo" ], "system_name": "bulk" } ]
[ -7618.298489712592 ]
[ { "cartesian_site_positions": [ [ 1.4069152004369716, 0.8122828425172607, 9.999999292331042 ], [ 4.220745601310915, 0.8122828425172607, 9.999999292331042 ], [ 2.813830400873943, 3.2491314700690355, 9.999999292331042 ], [ 5.627660801747886, 3.2491314700690355, 9.999999292331042 ], [ 5.627660801747886, 1.6245656850345214, 12.297482229745293 ], [ 2.813830400873943, 1.6245656850345214, 12.297482229745293 ], [ 7.034576002184858, 4.0614143125862965, 12.297482229745293 ], [ 4.220745601310915, 4.0614143125862965, 12.297482229745293 ], [ 0.000006599999532938488, 0.000008699999384328007, 14.605655966402994 ], [ 2.8138262008742405, 0.000008799999377251318, 14.605643666403862 ], [ 1.4069144004370282, 2.436840227552369, 14.605627066405038 ], [ 4.22074610131088, 2.4368427275521922, 14.605615366405868 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Mo12", "chemical_formula_reduced": "Mo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODg2Mg==", "lattice_vectors": [ [ 5.6276606017479, 0, 0 ], [ 2.813830800873915, 4.873697655103522, 0 ], [ 0, 0, 24.594964259490602 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "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" ], "system_name": "star" } ]
[ -22846.812049596225 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.4069152004369716, 0.8122828425172607, 9.999999292331042 ], [ 4.220745601310915, 0.8122828425172607, 9.999999292331042 ], [ 2.813830400873943, 3.2491314700690355, 9.999999292331042 ], [ 5.627660801747886, 3.2491314700690355, 9.999999292331042 ], [ 5.627660801747886, 1.6245656850345214, 12.297482229745293 ], [ 2.813830400873943, 1.6245656850345214, 12.297482229745293 ], [ 7.034576002184858, 4.0614143125862965, 12.297482229745293 ], [ 4.220745601310915, 4.0614143125862965, 12.297482229745293 ], [ 5.611570002886582, 0.4947915649851344, 14.574161868631732 ], [ 2.829936099734193, 0.4947444649884675, 14.574146768632803 ], [ 7.0345206021887785, 2.9373930921297946, 14.542141470897718 ], [ 4.220668001316406, 2.870916696834123, 14.578786168304486 ], [ 4.220771401309089, 4.576543876132173, 15.6699994910827 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HMo12", "chemical_formula_reduced": "HMo12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.9230769230769231 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0Mjc5Nw==", "lattice_vectors": [ [ 5.6276606017479, 0, 0 ], [ 2.813830800873915, 4.873697655103522, 0 ], [ 0, 0, 24.594964259490602 ] ], "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": [ "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", "H" ], "system_name": "Hstar" } ]
[ -22864.2600041692 ]
[]
[]
[]
[]
1,055
-0.989087
-22,846.81205
-16.458868
-22,864.260004
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.118513
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9259535637062353, 1.9259535637062353, 0 ], [ 1.9259535637062353, 0, 1.978623359978957 ], [ 0, 1.9259535637062353, 1.978623359978957 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al2Re2", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI1MQ==", "lattice_vectors": [ [ 3.8519067274124987, 0, 0 ], [ 0, 3.8519067274124987, 0 ], [ 0, 0, 3.957246719957914 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re" ], "system_name": "bulk" } ]
[ -5417.411448911979 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7236991072522554, 0, 9.999999292331042 ], [ 1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ -1.3618496036261243, 2.4019740300197423, 9.999999292331042 ], [ 2.7236991072522554, 1.5442583907176197, 12.243613133557444 ], [ 0, 1.5442583907176197, 12.243613133557444 ], [ -1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ 1.3618496036261243, 3.946232320737369, 12.243613133557444 ], [ -0.000003799999731085796, 2.9102917940476694, 14.631105264602025 ], [ 2.7236963072524536, 2.9103041940467915, 14.631106864601913 ], [ 4.085543710878733, 0.4906618652773804, 14.337373085388542 ], [ 1.361866803624907, 0.49065866527760693, 14.337386885387565 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Al6Re6", "chemical_formula_reduced": "AlRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg5Ng==", "lattice_vectors": [ [ 5.447398614504483, 0, 0 ], [ -2.7236988072522768, 4.803947660039513, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re", "Al", "Al", "Re", "Re" ], "system_name": "star" } ]
[ -16247.363830390444 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.2689114307122626, 0.8460728775294056, 9.999999309579382 ], [ 4.030091235312125, 0.8460728775294056, 9.999999309579382 ], [ 2.6122753356465624, 3.215442209856481, 9.999999309579382 ], [ 5.373455140246425, 3.215442209856481, 9.999999309579382 ], [ 2.6867275687798484, 1.6077211025588714, 12.243613133557444 ], [ 5.447907373379711, 1.6077211025588714, 12.243613133557444 ], [ 4.030091473714148, 3.977090434885947, 12.243613133557444 ], [ 6.791271278314011, 3.977090434885947, 12.243613133557444 ], [ 2.9087758494178035, -0.08370383822292077, 14.430777926106598 ], [ 0.10945073913407041, -0.0983520234173371, 14.580165776109714 ], [ 1.4839552330317511, 2.325933143889032, 14.580165139441833 ], [ 4.297236439956167, 2.2601051974046604, 14.297918415114804 ], [ 1.6869189271377598, 0.6090707582076271, 15.569501311886901 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAl6Re6", "chemical_formula_reduced": "Al6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MzI3OA==", "lattice_vectors": [ [ 5.522359609199725, 0, 0 ], [ 2.6867278098685996, 4.738738664654151, 0 ], [ 0, 0, 24.487226267114888 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Al", "Re", "Al", "Al", "Re", "Al", "Re", "Re", "Al", "Al", "Re", "H" ], "system_name": "Hstar" } ]
[ -16263.704185447848 ]
[]
[]
[]
[]
1,056
0.118513
-16,247.36383
-16.458868
-16,263.704185
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.162424
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9545100616853806, 1.9545100616853806 ], [ 1.9545100616853806, 0, 1.9545100616853806 ], [ 1.9545100616853806, 1.9545100616853806, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "GaRe3", "chemical_formula_reduced": "GaRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgwMA==", "lattice_vectors": [ [ 3.909019723370789, 0, 0 ], [ 0, 3.909019723370789, 0 ], [ 0, 0, 3.909019723370789 ] ], "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": [ "Re", "Re", "Re", "Ga" ], "system_name": "bulk" } ]
[ -13511.925066495985 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3820473021967956, 2.393776230599875, 9.999999292331042 ], [ 1.3820473021967956, 2.393776230599875, 9.999999292331042 ], [ 2.764094704393584, 0, 9.999999292331042 ], [ 2.764094704393584, 1.5958507870665857, 12.256873132619075 ], [ 1.3820473021967956, 3.9896270176664608, 12.256873132619075 ], [ -1.3820473021967956, 3.9896270176664608, 12.256873132619075 ], [ 0, 1.5958507870665857, 12.256873132619075 ], [ -0.00006949999508170073, 3.2773400680728004, 14.45282437721841 ], [ 1.4561842969503502, 0.7551251465621337, 14.452817777218877 ], [ 4.0719285118422395, 0.7551601465596568, 14.452806077219705 ], [ 2.764016704399104, 3.1917653741286567, 14.70909095908322 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ga3Re9", "chemical_formula_reduced": "GaRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNw==", "lattice_vectors": [ [ 5.528189608787155, 0, 0 ], [ -2.7640948043935776, 4.787552661199736, 0 ], [ 0, 0, 24.51374626523815 ] ], "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": [ "Re", "Re", "Re", "Ga", "Re", "Re", "Re", "Ga", "Re", "Re", "Re", "Ga" ], "system_name": "star" } ]
[ -40530.934066130816 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999929585733 ], [ -1.3820474021967888, 2.393776330599868, 9.99999929585733 ], [ 1.3820474021967888, 2.393776330599868, 9.99999929585733 ], [ 0, 4.787552661199736, 9.99999929585733 ], [ 2.7640948071576723, 1.5958508854707276, 12.256873132619075 ], [ 1.3820474049608835, 3.9896272160705957, 12.256873132619075 ], [ -1.382047399432694, 3.9896272160705957, 12.256873132619075 ], [ 2.7640947308782415e-9, 1.5958508854707276, 12.256873132619075 ], [ 0.06121512785701011, 3.4104198264166996, 14.526655687540378 ], [ 1.5005403707076386, 0.8240433976788646, 14.44812943135915 ], [ 4.05426834173569, 0.7292949776709416, 14.412115845473457 ], [ 2.918215641988028, 3.1898411987133914, 14.563966369282204 ], [ 0.5945929716619529, 1.9891789960755284, 15.786127135006396 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HGa3Re9", "chemical_formula_reduced": "Ga3HRe9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Re" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MTU2NQ==", "lattice_vectors": [ [ 5.528189608787155, 0, 0 ], [ -2.7640948043935776, 4.787552661199736, 0 ], [ 0, 0, 24.51374626523815 ] ], "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": [ "Re", "Re", "Re", "Ga", "Re", "Re", "Re", "Ga", "Re", "Re", "Re", "Ga", "H" ], "system_name": "Hstar" } ]
[ -40547.55535804599 ]
[]
[]
[]
[]
1,059
-0.162424
-40,530.934066
-16.458868
-40,547.555358
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.527552
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9545100616853806, 1.9545100616853806 ], [ 1.9545100616853806, 0, 1.9545100616853806 ], [ 1.9545100616853806, 1.9545100616853806, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "GaRe3", "chemical_formula_reduced": "GaRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgwMA==", "lattice_vectors": [ [ 3.909019723370789, 0, 0 ], [ 0, 3.909019723370789, 0 ], [ 0, 0, 3.909019723370789 ] ], "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": [ "Re", "Re", "Re", "Ga" ], "system_name": "bulk" } ]
[ -13511.925066495985 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3820473021967956, 2.393776230599875, 9.999999292331042 ], [ 1.3820473021967956, 2.393776230599875, 9.999999292331042 ], [ 2.764094704393584, 0, 9.999999292331042 ], [ 2.764094704393584, 1.5958507870665857, 12.256873132619075 ], [ 1.3820473021967956, 3.9896270176664608, 12.256873132619075 ], [ -1.3820473021967956, 3.9896270176664608, 12.256873132619075 ], [ 0, 1.5958507870665857, 12.256873132619075 ], [ -0.00006949999508170073, 3.2773400680728004, 14.45282437721841 ], [ 1.4561842969503502, 0.7551251465621337, 14.452817777218877 ], [ 4.0719285118422395, 0.7551601465596568, 14.452806077219705 ], [ 2.764016704399104, 3.1917653741286567, 14.70909095908322 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ga3Re9", "chemical_formula_reduced": "GaRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQxNw==", "lattice_vectors": [ [ 5.528189608787155, 0, 0 ], [ -2.7640948043935776, 4.787552661199736, 0 ], [ 0, 0, 24.51374626523815 ] ], "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": [ "Re", "Re", "Re", "Ga", "Re", "Re", "Re", "Ga", "Re", "Re", "Re", "Ga" ], "system_name": "star" } ]
[ -40530.934066130816 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999929585733 ], [ -1.3820474021967888, 2.393776330599868, 9.99999929585733 ], [ 1.3820474021967888, 2.393776330599868, 9.99999929585733 ], [ 0, 4.787552661199736, 9.99999929585733 ], [ 2.7640948071576723, 1.5958508854707276, 12.256873132619075 ], [ 1.3820474049608835, 3.9896272160705957, 12.256873132619075 ], [ -1.382047399432694, 3.9896272160705957, 12.256873132619075 ], [ 2.7640947308782415e-9, 1.5958508854707276, 12.256873132619075 ], [ -0.0012396163610213229, 3.3017262565301024, 14.475313312922584 ], [ 1.4821891942612295, 0.7400452548197698, 14.480165318720863 ], [ 4.050139992007356, 0.743804158703737, 14.47517949238172 ], [ 2.7619088614789447, 3.1929106423510665, 14.658054245757562 ], [ -0.0007015272613549728, 1.5960548783020687, 15.468754354363087 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HGa3Re9", "chemical_formula_reduced": "Ga3HRe9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Re" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MTU2Mw==", "lattice_vectors": [ [ 5.528189608787155, 0, 0 ], [ -2.7640948043935776, 4.787552661199736, 0 ], [ 0, 0, 24.51374626523815 ] ], "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": [ "Re", "Re", "Re", "Ga", "Re", "Re", "Re", "Ga", "Re", "Re", "Re", "Ga", "H" ], "system_name": "Hstar" } ]
[ -40547.92048597302 ]
[]
[]
[]
[]
1,060
-0.527552
-40,530.934066
-16.458868
-40,547.920486
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.51223
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.013226857530175, 2.013226857530175 ], [ 2.013226857530175, 0, 2.013226857530175 ], [ 2.013226857530175, 2.013226857530175, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re3Sn", "chemical_formula_reduced": "Re3Sn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Re", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTA1Ng==", "lattice_vectors": [ [ 4.02645371506035, 0, 0 ], [ 0, 4.02645371506035, 0 ], [ 0, 0, 4.02645371506035 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn" ], "system_name": "bulk" } ]
[ -10029.151073227786 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4235663992586178, 2.465689225510815, 9.999999292331042 ], [ 1.4235663992586178, 2.465689225510815, 9.999999292331042 ], [ 2.847132698517243, 0, 9.999999292331042 ], [ 2.847132698517243, 1.6437928836738722, 12.324673427821057 ], [ 1.4235663992586178, 4.109482109184687, 12.324673427821057 ], [ -1.4235663992586178, 4.109482109184687, 12.324673427821057 ], [ 0, 1.6437928836738722, 12.324673427821057 ], [ -0.00002169999846435836, 3.4406874565132117, 14.46962587602942 ], [ 1.5561872898734483, 0.7453086472568169, 14.469638476028528 ], [ 4.138077807161059, 0.7453285472554086, 14.469603576031 ], [ 2.8470997985195714, 3.287600267346718, 15.07515883317773 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re9Sn3", "chemical_formula_reduced": "Re3Sn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTE1NA==", "lattice_vectors": [ [ 5.694265597034471, 0, 0 ], [ -2.8471327985172357, 4.931378651021616, 0 ], [ 0, 0, 24.649347255642088 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn" ], "system_name": "star" } ]
[ -30083.083984648594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999456088696 ], [ -1.4235663992586178, 2.465689325510808, 9.999999456088696 ], [ 1.4235663992586178, 2.465689325510808, 9.999999456088696 ], [ 2.8471327985172357, 0, 9.999999456088696 ], [ 2.8471328013643684, 1.6437928820300791, 12.324673627821044 ], [ 1.4235664021057506, 4.1094822075408866, 12.324673627821044 ], [ -1.423566396411485, 4.1094822075408866, 12.324673627821044 ], [ 2.8471327517820555e-9, 1.6437928820300791, 12.324673627821044 ], [ -0.2977715519353419, 3.4747993114208215, 14.4914786394186 ], [ 1.4605619574285669, 0.8008745039489393, 14.566382484274714 ], [ 3.959782299894515, 0.9864271974995893, 14.491628581397956 ], [ 2.5305350051744853, 3.470689722365099, 14.987302280712317 ], [ -0.1933568115675316, 1.7555957624024265, 15.443629434820508 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRe9Sn3", "chemical_formula_reduced": "HRe9Sn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re", "Sn" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MTg0Ng==", "lattice_vectors": [ [ 5.694265597034471, 0, 0 ], [ -2.8471327985172357, 4.931378651021616, 0 ], [ 0, 0, 24.649347255642088 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "H" ], "system_name": "Hstar" } ]
[ -30100.05508203266 ]
[]
[]
[]
[]
1,064
-0.51223
-30,083.083985
-16.458868
-30,100.055082
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.802268
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.4681349253377407, 2.4681349253377407, 0 ], [ 2.4681349253377407, 0, 1.6706501817732642 ], [ 0, 2.4681349253377407, 1.6706501817732642 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi2Re2", "chemical_formula_reduced": "BiRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODIzNg==", "lattice_vectors": [ [ 4.936269650675496, 0, 0 ], [ 0, 4.936269650675496, 0 ], [ 0, 0, 3.3413007635465006 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "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", "Bi", "Bi" ], "system_name": "bulk" } ]
[ -10318.717710899078 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999404625477 ], [ 0.9364769337284298, 2.8294472997687836, 9.999999404625477 ], [ 2.9803962890865914, 0, 9.999999404625477 ], [ 3.9168732228150214, 2.8294472997687836, 9.999999404625477 ], [ 5.9607928113304816, 4.305921628063047, 12.41366812152318 ], [ 5.024315877602051, 1.4764743282942625, 12.41366812152318 ], [ 2.9803965222438897, 4.305921628063047, 12.41366812152318 ], [ 2.04391958851546, 1.4764743282942625, 12.41366812152318 ], [ 4.085484710178772, 2.951262702120485, 14.496486638415917 ], [ 3.108990674686799, 0.09282888615675243, 14.999419897597331 ], [ 1.0650017912625689, 2.92235122852682, 14.999413914209299 ], [ 0.168848018386088, 0.12194350840764584, 14.496468663424476 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi6Re6", "chemical_formula_reduced": "BiRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Bi", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIxMjU1MA==", "lattice_vectors": [ [ 5.960792578173183, 0, 0 ], [ 1.8729538674568595, 5.658894599537567, 0 ], [ 0, 0, 24.82733624304636 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "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", "Bi", "Bi", "Re", "Re", "Bi", "Bi", "Re", "Re", "Bi", "Bi", "Re" ], "system_name": "star" } ]
[ -30951.818210401183 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 7.662780491414143, 5.535393242717825, 9.999999404625477 ], [ 3.7459072685991215, 2.705945942949042, 9.999999404625477 ], [ 6.726303557685713, 2.705945942949042, 9.999999404625477 ], [ 4.682384202327551, 5.535393242717825, 9.999999404625477 ], [ 1.8729536342995607, 1.352972971474521, 12.41366812152318 ], [ 4.853349923386152, 1.352972971474521, 12.41366812152318 ], [ 2.8094305680279907, 4.182420271243305, 12.41366812152318 ], [ 5.789826857114582, 4.182420271243305, 12.41366812152318 ], [ 4.102348334127101, 2.9633821869174763, 15.005137012450701 ], [ 2.621188588146912, 0.36233797431288955, 14.772187429532153 ], [ -0.3245507570566378, -0.23456209789175728, 14.984761366560049 ], [ 7.128330674240753, 2.374530579417125, 14.772236761449268 ], [ 1.8786636742157778, 1.3571110438093275, 16.160995052409564 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HBi6Re6", "chemical_formula_reduced": "Bi6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MzM3Mg==", "lattice_vectors": [ [ 5.960792578173183, 0, 0 ], [ 1.8729538674568595, 5.658894599537567, 0 ], [ 0, 0, 24.82733624304636 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "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": [ "Bi", "Bi", "Re", "Re", "Bi", "Re", "Re", "Bi", "Bi", "Re", "Bi", "Re", "H" ], "system_name": "Hstar" } ]
[ -30969.07934549034 ]
[]
[]
[]
[]
1,065
-0.802268
-30,951.81821
-16.458868
-30,969.079345
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.647053
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.994295858869863, 1.994295858869863 ], [ 1.994295858869863, 0, 1.994295858869863 ], [ 1.994295858869863, 1.994295858869863, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "ScTc3", "chemical_formula_reduced": "ScTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Sc", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgzNg==", "lattice_vectors": [ [ 3.988591717739726, 0, 0 ], [ 0, 3.988591717739726, 0 ], [ 0, 0, 3.988591717739726 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "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", "Sc" ], "system_name": "bulk" } ]
[ -8445.994390707468 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4101801002059249, 2.442503627151588, 9.999999292331042 ], [ 1.4101801002059249, 2.442503627151588, 9.999999292331042 ], [ 2.8203603004118425, 0, 9.999999292331042 ], [ 2.8203603004118425, 1.628335784767723, 12.302813829367995 ], [ 1.4101801002059249, 4.0708394119193105, 12.302813829367995 ], [ -1.4101801002059249, 4.0708394119193105, 12.302813829367995 ], [ 0, 1.628335784767723, 12.302813829367995 ], [ -0.00002449999826621105, 3.3611996621383167, 14.39625908122136 ], [ 1.5007471937967722, 0.7618821460839617, 14.396271081220512 ], [ 4.14000000702503, 0.761927446080756, 14.39626818122072 ], [ 2.820334400413675, 3.2566852695344766, 14.968233040744538 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Sc3Tc9", "chemical_formula_reduced": "ScTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Sc", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc2Nw==", "lattice_vectors": [ [ 5.640720600823685, 0, 0 ], [ -2.820359800411878, 4.8850076543031475, 0 ], [ 0, 0, 24.605627258736018 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "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", "Sc", "Tc", "Tc", "Tc", "Sc", "Tc", "Tc", "Tc", "Sc" ], "system_name": "star" } ]
[ -25332.186413059844 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999130004682 ], [ -1.410179900205939, 2.4425038271515738, 9.999999130004682 ], [ 1.4101804002059035, 2.4425038271515738, 9.999999130004682 ], [ 2.8203603004118425, 0, 9.999999130004682 ], [ 2.8203604698988576, 1.62833588313938, 12.302813629368009 ], [ 1.4101805696929182, 4.0708397102909535, 12.302813629368009 ], [ -1.4101797307189243, 4.0708397102909535, 12.302813629368009 ], [ 1.6948701486718676e-7, 1.62833588313938, 12.302813629368009 ], [ -0.013284866295261155, 3.398284528156352, 14.471027916726618 ], [ 1.4697560685822342, 0.7803894838848308, 14.34821788471296 ], [ 4.100849031911723, 0.755165795711913, 14.471196096188933 ], [ 2.786756936868481, 3.2766858526937694, 14.926433860973637 ], [ -1.059060310408034, 2.239916824728636, 15.570796529853295 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HSc3Tc9", "chemical_formula_reduced": "HSc3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Sc", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0NzYzNQ==", "lattice_vectors": [ [ 5.640720600823685, 0, 0 ], [ -2.820359800411878, 4.8850076543031475, 0 ], [ 0, 0, 24.605627258736018 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "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", "Sc", "Tc", "Tc", "Tc", "Sc", "Tc", "Tc", "Tc", "Sc", "H" ], "system_name": "Hstar" } ]
[ -25349.292333463032 ]
[]
[]
[]
[]
1,066
-0.647053
-25,332.186413
-16.458868
-25,349.292333
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.497182
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.981216859795423, 1.981216859795423 ], [ 1.981216859795423, 0, 1.981216859795423 ], [ 1.981216859795423, 1.981216859795423, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "TaTc3", "chemical_formula_reduced": "TaTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ta", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk1Mg==", "lattice_vectors": [ [ 3.962433719590846, 0, 0 ], [ 0, 3.962433719590846, 0 ], [ 0, 0, 3.962433719590846 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ta" ], "system_name": "bulk" } ]
[ -9105.58659906678 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4009319008603913, 2.4264851282851674, 9.999999292331042 ], [ 1.4009319008603913, 2.4264851282851674, 9.999999292331042 ], [ 2.801863701720789, 0, 9.999999292331042 ], [ 2.801863701720789, 1.6176567855234427, 12.287711430436746 ], [ 1.4009319008603913, 4.04414191380861, 12.287711430436746 ], [ -1.4009319008603913, 4.04414191380861, 12.287711430436746 ], [ 0, 1.6176567855234427, 12.287711430436746 ], [ -3.9999997169324166e-7, 3.256397569554836, 14.497782574036858 ], [ 1.4191868995685415, 0.7982807435081458, 14.497780074037035 ], [ 4.1845346038734546, 0.7982767435084289, 14.497786174036603 ], [ 2.8018622017208954, 3.2353194710464677, 14.447757777576959 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ta3Tc9", "chemical_formula_reduced": "TaTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ta", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk1OA==", "lattice_vectors": [ [ 5.603727603441565, 0, 0 ], [ -2.8018638017207826, 4.8529706565703075, 0 ], [ 0, 0, 24.57542326087346 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ta", "Tc", "Tc", "Tc", "Ta", "Tc", "Tc", "Tc", "Ta" ], "system_name": "star" } ]
[ -27308.519626073863 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999462497856 ], [ -1.4009319008603913, 2.4264853282851537, 9.999999462497856 ], [ 1.4009319008603913, 2.4264853282851537, 9.999999462497856 ], [ 2.8018638017207826, 0, 9.999999462497856 ], [ 2.8018638045226463, 1.617656883905779, 12.28771163043673 ], [ 1.4009319036622552, 4.044142212190932, 12.28771163043673 ], [ -1.4009318980585275, 4.044142212190932, 12.28771163043673 ], [ 2.801863741019872e-9, 1.617656883905779, 12.28771163043673 ], [ 0.05666091487940261, 3.0458467759834837, 14.62946729218809 ], [ 1.3787675247021836, 0.8817899464185154, 14.536308792875477 ], [ 4.0454945745630315, 0.5670798706942671, 14.421839469527967 ], [ 2.9396098929150307, 3.200481580629966, 14.482333643315082 ], [ -1.2374178247849437, 3.1189846543881665, 15.858972228219486 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTa3Tc9", "chemical_formula_reduced": "HTa3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ta", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNDg0NQ==", "lattice_vectors": [ [ 5.603727603441565, 0, 0 ], [ -2.8018638017207826, 4.8529706565703075, 0 ], [ 0, 0, 24.57542326087346 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ta", "Tc", "Tc", "Tc", "Ta", "Tc", "Tc", "Tc", "Ta", "H" ], "system_name": "Hstar" } ]
[ -27325.47567583476 ]
[]
[]
[]
[]
1,067
-0.497182
-27,308.519626
-16.458868
-27,325.475676
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.670219
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9314979633138751, 1.9314979633138751 ], [ 1.9314979633138751, 0, 1.9314979633138751 ], [ 1.9314979633138751, 1.9314979633138751, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3V", "chemical_formula_reduced": "Tc3V", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "V" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA0Ng==", "lattice_vectors": [ [ 3.8629957266277644, 0, 0 ], [ 0, 3.8629957266277644, 0 ], [ 0, 0, 3.8629957266277644 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V" ], "system_name": "bulk" } ]
[ -9139.970119351168 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3657753033483147, 2.3655922325943695, 9.999999292331042 ], [ 1.3657753033483147, 2.3655922325943695, 9.999999292331042 ], [ 2.7315506066966293, 0, 9.999999292331042 ], [ 2.7315506066966293, 1.5770614883962462, 12.230301034499501 ], [ 1.3657753033483147, 3.942653720990615, 12.230301034499501 ], [ -1.3657753033483147, 3.942653720990615, 12.230301034499501 ], [ 0, 1.5770614883962462, 12.230301034499501 ], [ 0.0000015999998867729666, 3.149079377149412, 14.375293982704996 ], [ 1.3614201036565186, 0.791048844019925, 14.375301182704488 ], [ 4.101681709736698, 0.7910473440200311, 14.375302382704403 ], [ 2.7315513066965798, 3.154124576792379, 14.321614286503742 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9V3", "chemical_formula_reduced": "Tc3V", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "V" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODk5MQ==", "lattice_vectors": [ [ 5.46310161339323, 0, 0 ], [ -2.731550806696615, 4.731184665188724, 0 ], [ 0, 0, 24.460602268998986 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V" ], "system_name": "star" } ]
[ -27412.39483914083 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999367924845 ], [ -1.3657754033483076, 2.365592332594362, 9.999999367924845 ], [ 1.3657754033483076, 2.365592332594362, 9.999999367924845 ], [ 2.731550806696615, 0, 9.999999367924845 ], [ 2.7315508094281657, 1.5770615534858465, 12.230301134499493 ], [ 1.3657754060798584, 3.9426538860802087, 12.230301134499493 ], [ -1.3657754006167568, 3.9426538860802087, 12.230301134499493 ], [ 2.7315507633574043e-9, 1.5770615534858465, 12.230301134499493 ], [ 0.03277701445468817, 3.0979869007038983, 14.388824927036717 ], [ 1.3335523036924046, 0.8449914074399869, 14.388822921267334 ], [ 4.054135666208154, 0.7635884608656611, 14.369637492483665 ], [ 2.7329537748957473, 3.1549282410532764, 14.30138035307624 ], [ -1.3502289403619403, 3.951639281028565, 15.40756067739044 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9V3", "chemical_formula_reduced": "HTc9V3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "V" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MjcyNQ==", "lattice_vectors": [ [ 5.46310161339323, 0, 0 ], [ -2.731550806696615, 4.731184665188724, 0 ], [ 0, 0, 24.460602268998986 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "H" ], "system_name": "Hstar" } ]
[ -27429.523925955673 ]
[]
[]
[]
[]
1,068
-0.670219
-27,412.394839
-16.458868
-27,429.523926
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.403931
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.956300661558665, 1.956300661558665 ], [ 1.956300661558665, 0, 1.956300661558665 ], [ 1.956300661558665, 1.956300661558665, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "MoTc3", "chemical_formula_reduced": "MoTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzYxNg==", "lattice_vectors": [ [ 3.912601723117302, 0, 0 ], [ 0, 3.912601723117302, 0 ], [ 0, 0, 3.912601723117302 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mo" ], "system_name": "bulk" } ]
[ -9061.035513091592 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3833134021071978, 2.39596913044469, 9.999999292331042 ], [ 1.3833134021071978, 2.39596913044469, 9.999999292331042 ], [ 2.7666269042143883, 0, 9.999999292331042 ], [ 2.7666269042143883, 1.5973127869631243, 12.258940732472757 ], [ 1.3833134021071978, 3.9932819174078147, 12.258940732472757 ], [ -1.3833134021071978, 3.9932819174078147, 12.258940732472757 ], [ 0, 1.5973127869631243, 12.258940732472757 ], [ 0.0000021999998443128296, 3.2012080734604256, 14.413148880026123 ], [ 1.389016501703607, 0.795364943714488, 14.413148780026129 ], [ 4.144241706724858, 0.7953640437145516, 14.413150280026025 ], [ 2.766629104214233, 3.194625673926242, 14.378014382512482 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Tc9", "chemical_formula_reduced": "MoTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDA3MQ==", "lattice_vectors": [ [ 5.533253608428791, 0, 0 ], [ -2.7666268042143956, 4.791938660889352, 0 ], [ 0, 0, 24.51788126494553 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mo", "Tc", "Tc", "Tc", "Mo", "Tc", "Tc", "Tc", "Mo" ], "system_name": "star" } ]
[ -27175.10774427985 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999924955111 ], [ -1.3833134021071978, 2.395969330444676, 9.99999924955111 ], [ 1.3833134021071978, 2.395969330444676, 9.99999924955111 ], [ 2.7666268042143956, 0, 9.99999924955111 ], [ 2.766626806981022, 1.5973128853658045, 12.258940632472765 ], [ 1.3833134048738245, 3.993282215810481, 12.258940632472765 ], [ -1.383313399340571, 3.993282215810481, 12.258940632472765 ], [ 2.7666267055082017e-9, 1.5973128853658045, 12.258940632472765 ], [ 0.0007673516104169664, 3.158706165239768, 14.448155122507416 ], [ 1.3810855897062382, 0.8124665151993576, 14.39752157869125 ], [ 4.133995325427253, 0.7488839966220575, 14.419363259662482 ], [ 2.750843397493483, 3.16378834204147, 14.400106376323606 ], [ -1.3464459834715359, 3.1391389306297457, 15.671618213309392 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo3Tc9", "chemical_formula_reduced": "HMo3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MDE3NQ==", "lattice_vectors": [ [ 5.533253608428791, 0, 0 ], [ -2.7666268042143956, 4.791938660889352, 0 ], [ 0, 0, 24.51788126494553 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mo", "Tc", "Tc", "Tc", "Mo", "Tc", "Tc", "Tc", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27191.97054253304 ]
[]
[]
[]
[]
1,069
-0.403931
-27,175.107744
-16.458868
-27,191.970543
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.508615
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9312018633348293, 1.9312018633348293, 0 ], [ 1.9312018633348293, 0, 1.9370136629235462 ], [ 0, 1.9312018633348293, 1.9370136629235462 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Tc2", "chemical_formula_reduced": "OsTc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODU2NA==", "lattice_vectors": [ [ 3.8624037266696587, 0, 0 ], [ 0, 3.8624037266696587, 0 ], [ 0, 0, 3.874027725847064 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Os", "Os" ], "system_name": "bulk" } ]
[ -10208.640599631844 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.731133506726146, 0, 9.999999292331042 ], [ 1.3655668033630695, 2.369953832285712, 9.999999292331042 ], [ -1.3655668033630695, 2.369953832285712, 9.999999292331042 ], [ 2.731133506726146, 1.5736783886356576, 12.232179134366593 ], [ 0, 1.5736783886356576, 12.232179134366593 ], [ -1.3655668033630695, 3.94363222092137, 12.232179134366593 ], [ 1.3655668033630695, 3.94363222092137, 12.232179134366593 ], [ -9.999999292331041e-8, 3.154675276753408, 14.36949788311517 ], [ 2.731133806726125, 3.154674876753436, 14.369489183115784 ], [ 4.096706110088806, 0.7819361446648024, 14.359197883844068 ], [ 1.3655618033634234, 0.7819363446647882, 14.359202183843763 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Tc6", "chemical_formula_reduced": "OsTc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjQ2OA==", "lattice_vectors": [ [ 5.462266613452321, 0, 0 ], [ -2.731133806726125, 4.739907664571424, 0 ], [ 0, 0, 24.464358268733186 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Os", "Os", "Tc", "Tc", "Os", "Os", "Tc", "Tc", "Os", "Os" ], "system_name": "star" } ]
[ -30617.49293437329 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.3553481719989264, 0.7950844218194516, 9.999999319345282 ], [ 2.71887257550653, 3.161493254356033, 9.999999319345282 ], [ 5.454097381943147, 3.161493254356033, 9.999999319345282 ], [ 4.090572978435544, 0.7950844218194516, 9.999999319345282 ], [ 5.46227349740819, 1.5807466271780164, 12.232179134366593 ], [ 2.7270486909715737, 1.5807466271780164, 12.232179134366593 ], [ 6.825797900915793, 3.947155459714597, 12.232179134366593 ], [ 4.090573094479177, 3.947155459714597, 12.232179134366593 ], [ 2.7482530700521366, -0.010432261277243202, 14.383971025265511 ], [ -0.030058870690013874, -0.005022290991922031, 14.389692431340743 ], [ 1.3535865704934245, 2.387988583229431, 14.387108799392697 ], [ 4.088982418731845, 2.3717483548309573, 14.350868791379254 ], [ 1.4479906853101836, 0.7486054025813696, 15.469848404424253 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HOs6Tc6", "chemical_formula_reduced": "HOs6Tc6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MjIyMg==", "lattice_vectors": [ [ 5.470449612873234, 0, 0 ], [ 2.7270488070152075, 4.732817665073162, 0 ], [ 0, 0, 24.464358268733186 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Tc", "Tc", "Os", "Tc", "Os", "Tc", "Os", "Tc", "Tc", "Os", "H" ], "system_name": "Hstar" } ]
[ -30634.460416588954 ]
[]
[]
[]
[]
1,071
-0.508615
-30,617.492934
-16.458868
-30,634.460417
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.2633
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.013226857530175, 2.013226857530175 ], [ 2.013226857530175, 0, 2.013226857530175 ], [ 2.013226857530175, 2.013226857530175, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re3Sn", "chemical_formula_reduced": "Re3Sn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Re", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTA1Ng==", "lattice_vectors": [ [ 4.02645371506035, 0, 0 ], [ 0, 4.02645371506035, 0 ], [ 0, 0, 4.02645371506035 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn" ], "system_name": "bulk" } ]
[ -10029.151073227786 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4235663992586178, 2.465689225510815, 9.999999292331042 ], [ 1.4235663992586178, 2.465689225510815, 9.999999292331042 ], [ 2.847132698517243, 0, 9.999999292331042 ], [ 2.847132698517243, 1.6437928836738722, 12.324673427821057 ], [ 1.4235663992586178, 4.109482109184687, 12.324673427821057 ], [ -1.4235663992586178, 4.109482109184687, 12.324673427821057 ], [ 0, 1.6437928836738722, 12.324673427821057 ], [ -0.00002169999846435836, 3.4406874565132117, 14.46962587602942 ], [ 1.5561872898734483, 0.7453086472568169, 14.469638476028528 ], [ 4.138077807161059, 0.7453285472554086, 14.469603576031 ], [ 2.8470997985195714, 3.287600267346718, 15.07515883317773 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re9Sn3", "chemical_formula_reduced": "Re3Sn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTE1NA==", "lattice_vectors": [ [ 5.694265597034471, 0, 0 ], [ -2.8471327985172357, 4.931378651021616, 0 ], [ 0, 0, 24.649347255642088 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn" ], "system_name": "star" } ]
[ -30083.083984648594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999456088696 ], [ -1.4235663992586178, 2.465689325510808, 9.999999456088696 ], [ 1.4235663992586178, 2.465689325510808, 9.999999456088696 ], [ 2.8471327985172357, 0, 9.999999456088696 ], [ 2.8471328013643684, 1.6437928820300791, 12.324673627821044 ], [ 1.4235664021057506, 4.1094822075408866, 12.324673627821044 ], [ -1.423566396411485, 4.1094822075408866, 12.324673627821044 ], [ 2.8471327517820555e-9, 1.6437928820300791, 12.324673627821044 ], [ -0.13327090675196018, 3.175482030139069, 14.686011559102946 ], [ 1.410037823543676, 0.36303313941676285, 14.457736394453823 ], [ 4.143258114307732, 0.4439213105848076, 14.405234689812103 ], [ 2.6869453032816555, 2.912259871334517, 15.009227258862527 ], [ -0.27840865446674146, 2.3918376744319834, 16.186476558935336 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRe9Sn3", "chemical_formula_reduced": "HRe9Sn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re", "Sn" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MTg0OA==", "lattice_vectors": [ [ 5.694265597034471, 0, 0 ], [ -2.8471327985172357, 4.931378651021616, 0 ], [ 0, 0, 24.649347255642088 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "H" ], "system_name": "Hstar" } ]
[ -30099.806152156998 ]
[]
[]
[]
[]
1,073
-0.2633
-30,083.083985
-16.458868
-30,099.806152
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.633237
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.4681349253377407, 2.4681349253377407, 0 ], [ 2.4681349253377407, 0, 1.6706501817732642 ], [ 0, 2.4681349253377407, 1.6706501817732642 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi2Re2", "chemical_formula_reduced": "BiRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODIzNg==", "lattice_vectors": [ [ 4.936269650675496, 0, 0 ], [ 0, 4.936269650675496, 0 ], [ 0, 0, 3.3413007635465006 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "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", "Bi", "Bi" ], "system_name": "bulk" } ]
[ -10318.717710899078 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999404625477 ], [ 0.9364769337284298, 2.8294472997687836, 9.999999404625477 ], [ 2.9803962890865914, 0, 9.999999404625477 ], [ 3.9168732228150214, 2.8294472997687836, 9.999999404625477 ], [ 5.9607928113304816, 4.305921628063047, 12.41366812152318 ], [ 5.024315877602051, 1.4764743282942625, 12.41366812152318 ], [ 2.9803965222438897, 4.305921628063047, 12.41366812152318 ], [ 2.04391958851546, 1.4764743282942625, 12.41366812152318 ], [ 4.085484710178772, 2.951262702120485, 14.496486638415917 ], [ 3.108990674686799, 0.09282888615675243, 14.999419897597331 ], [ 1.0650017912625689, 2.92235122852682, 14.999413914209299 ], [ 0.168848018386088, 0.12194350840764584, 14.496468663424476 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi6Re6", "chemical_formula_reduced": "BiRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Bi", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIxMjU1MA==", "lattice_vectors": [ [ 5.960792578173183, 0, 0 ], [ 1.8729538674568595, 5.658894599537567, 0 ], [ 0, 0, 24.82733624304636 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "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", "Bi", "Bi", "Re", "Re", "Bi", "Bi", "Re", "Re", "Bi", "Bi", "Re" ], "system_name": "star" } ]
[ -30951.818210401183 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 7.662780491414143, 5.535393242717825, 9.999999404625477 ], [ 3.7459072685991215, 2.705945942949042, 9.999999404625477 ], [ 6.726303557685713, 2.705945942949042, 9.999999404625477 ], [ 4.682384202327551, 5.535393242717825, 9.999999404625477 ], [ 1.8729536342995607, 1.352972971474521, 12.41366812152318 ], [ 4.853349923386152, 1.352972971474521, 12.41366812152318 ], [ 2.8094305680279907, 4.182420271243305, 12.41366812152318 ], [ 5.789826857114582, 4.182420271243305, 12.41366812152318 ], [ 3.758841959475862, 2.7118741443425716, 15.006336396237266 ], [ 2.7144673881100787, -0.17868871911849313, 14.490710211056264 ], [ -0.18880706002538852, -0.1276294355466854, 15.007637472793084 ], [ 6.725257073674239, 2.68078463012428, 14.541342559216274 ], [ 6.761924225941329, 2.6506666632253104, 16.218710738909056 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HBi6Re6", "chemical_formula_reduced": "Bi6HRe6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "H", "Re" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MzQ2OQ==", "lattice_vectors": [ [ 5.960792578173183, 0, 0 ], [ 1.8729538674568595, 5.658894599537567, 0 ], [ 0, 0, 24.82733624304636 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "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": [ "Bi", "Bi", "Re", "Re", "Bi", "Re", "Re", "Bi", "Bi", "Re", "Bi", "Re", "H" ], "system_name": "Hstar" } ]
[ -30968.91031531267 ]
[]
[]
[]
[]
1,074
-0.633237
-30,951.81821
-16.458868
-30,968.910315
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.435214
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.960268761277855, 1.960268761277855 ], [ 1.960268761277855, 0, 1.960268761277855 ], [ 1.960268761277855, 1.960268761277855, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3W", "chemical_formula_reduced": "Tc3W", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEyNQ==", "lattice_vectors": [ [ 3.920537722555696, 0, 0 ], [ 0, 3.920537722555696, 0 ], [ 0, 0, 3.920537722555696 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W" ], "system_name": "bulk" } ]
[ -9339.68780442486 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3861193019086329, 2.400829130100763, 9.999999292331042 ], [ 1.3861193019086329, 2.400829130100763, 9.999999292331042 ], [ 2.772238703817259, 0, 9.999999292331042 ], [ 2.772238703817259, 1.6005527867338398, 12.263522732148502 ], [ 1.3861193019086329, 4.001381916834603, 12.263522732148502 ], [ -1.3861193019086329, 4.001381916834603, 12.263522732148502 ], [ 0, 1.6005527867338398, 12.263522732148502 ], [ -7.999999433864833e-7, 3.2042895732423577, 14.436009378408357 ], [ 1.388883601713012, 0.7986870434793932, 14.436007978408457 ], [ 4.155601905920932, 0.7986917434790606, 14.436003278408789 ], [ 2.7722403038171457, 3.201101673467955, 14.366265683343903 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9W3", "chemical_formula_reduced": "Tc3W", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTEzNw==", "lattice_vectors": [ [ 5.544477607634503, 0, 0 ], [ -2.7722388038172516, 4.801658660201498, 0 ], [ 0, 0, 24.52704526429702 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W" ], "system_name": "star" } ]
[ -28010.408959985416 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999228277755 ], [ 4.158358205725877, 2.400829330100749, 9.999999228277755 ], [ 1.3861194019086258, 2.400829330100749, 9.999999228277755 ], [ 2.7722388038172516, 0, 9.999999228277755 ], [ 2.7722388065894905, 1.6005528851332798, 12.26352263214851 ], [ 1.3861194046808647, 4.001382215234028, 12.26352263214851 ], [ -1.386119399136387, 4.001382215234028, 12.26352263214851 ], [ 2.7722387718753794e-9, 1.6005528851332798, 12.26352263214851 ], [ 0.0009714007935739399, 3.16213899938621, 14.466548312927618 ], [ 1.3883498981221174, 0.8245599117229755, 14.423364476358488 ], [ 4.153540240424843, 0.7457097333240442, 14.442594636400463 ], [ 2.761430413030123, 3.1708183431339476, 14.38934867761984 ], [ -1.374050745816804, 3.165197732779297, 15.680973687206574 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9W3", "chemical_formula_reduced": "HTc9W3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MjUxMA==", "lattice_vectors": [ [ 5.544477607634503, 0, 0 ], [ -2.7722388038172516, 4.801658660201498, 0 ], [ 0, 0, 24.52704526429702 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "H" ], "system_name": "Hstar" } ]
[ -28027.303041942127 ]
[]
[]
[]
[]
1,076
-0.435214
-28,010.40896
-16.458868
-28,027.303042
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.574649
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.009168657817361, 2.009168657817361 ], [ 2.009168657817361, 0, 2.009168657817361 ], [ 2.009168657817361, 2.009168657817361, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "InRe3", "chemical_formula_reduced": "InRe3", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY0NA==", "lattice_vectors": [ [ 4.0183377156346936, 0, 0 ], [ 0, 4.0183377156346936, 0 ], [ 0, 0, 4.0183377156346936 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "In" ], "system_name": "bulk" } ]
[ -9676.364689470925 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4206967994616906, 2.460719025862541, 9.999999292331042 ], [ 1.4206967994616906, 2.460719025862541, 9.999999292331042 ], [ 2.841393498923388, 0, 9.999999292331042 ], [ 2.841393498923388, 1.6404792839083653, 12.319987428152672 ], [ 1.4206967994616906, 4.101198309770906, 12.319987428152672 ], [ -1.4206967994616906, 4.101198309770906, 12.319987428152672 ], [ 0, 1.6404792839083653, 12.319987428152672 ], [ 0.000037799997325011335, 3.4492187559094782, 14.494806674247455 ], [ 1.5665519891399708, 0.7359688479177656, 14.494743974251891 ], [ 4.116278708703713, 0.7359510479190252, 14.494769274250102 ], [ 2.8414191989215696, 3.2807365678324407, 15.080905332771069 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "In3Re9", "chemical_formula_reduced": "InRe3", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Re" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDEyMQ==", "lattice_vectors": [ [ 5.682786597846805, 0, 0 ], [ -2.841393798923367, 4.92143765172511, 0 ], [ 0, 0, 24.639975256305313 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "In", "Re", "Re", "Re", "In", "Re", "Re", "Re", "In" ], "system_name": "star" } ]
[ -29024.64681126551 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999947278656 ], [ -1.4206968994616835, 2.460718825862555, 9.99999947278656 ], [ 1.420696399461719, 2.460718825862555, 9.99999947278656 ], [ 2.8413932989234025, 0, 9.99999947278656 ], [ 2.8413931350981407, 1.6404792156012242, 12.319987628152656 ], [ 1.4206962356364574, 4.101198041463779, 12.319987628152656 ], [ -1.4206970632869451, 4.101198041463779, 12.319987628152656 ], [ -1.6382526146774268e-7, 1.6404792156012242, 12.319987628152656 ], [ 0.0018926227928228734, 3.448560200157453, 14.514644401537701 ], [ 1.5687559621884928, 0.7347269439576493, 14.509302331702258 ], [ 4.117962309800967, 0.7347851547221939, 14.514455511487386 ], [ 2.847140252153271, 3.2776369923028, 15.021605190362914 ], [ -0.0005856102136241326, 1.6407771200651586, 15.383514510450173 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HIn3Re9", "chemical_formula_reduced": "HIn3Re9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "In", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwNDUxNg==", "lattice_vectors": [ [ 5.682786597846805, 0, 0 ], [ -2.841393798923367, 4.92143765172511, 0 ], [ 0, 0, 24.639975256305313 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "In", "Re", "Re", "Re", "In", "Re", "Re", "Re", "In", "H" ], "system_name": "Hstar" } ]
[ -29041.6803273464 ]
[]
[]
[]
[]
1,078
-0.574649
-29,024.646811
-16.458868
-29,041.680327
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.442421
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9314979633138751, 1.9314979633138751 ], [ 1.9314979633138751, 0, 1.9314979633138751 ], [ 1.9314979633138751, 1.9314979633138751, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3V", "chemical_formula_reduced": "Tc3V", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "V" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA0Ng==", "lattice_vectors": [ [ 3.8629957266277644, 0, 0 ], [ 0, 3.8629957266277644, 0 ], [ 0, 0, 3.8629957266277644 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V" ], "system_name": "bulk" } ]
[ -9139.970119351168 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3657753033483147, 2.3655922325943695, 9.999999292331042 ], [ 1.3657753033483147, 2.3655922325943695, 9.999999292331042 ], [ 2.7315506066966293, 0, 9.999999292331042 ], [ 2.7315506066966293, 1.5770614883962462, 12.230301034499501 ], [ 1.3657753033483147, 3.942653720990615, 12.230301034499501 ], [ -1.3657753033483147, 3.942653720990615, 12.230301034499501 ], [ 0, 1.5770614883962462, 12.230301034499501 ], [ 0.0000015999998867729666, 3.149079377149412, 14.375293982704996 ], [ 1.3614201036565186, 0.791048844019925, 14.375301182704488 ], [ 4.101681709736698, 0.7910473440200311, 14.375302382704403 ], [ 2.7315513066965798, 3.154124576792379, 14.321614286503742 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9V3", "chemical_formula_reduced": "Tc3V", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "V" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODk5MQ==", "lattice_vectors": [ [ 5.46310161339323, 0, 0 ], [ -2.731550806696615, 4.731184665188724, 0 ], [ 0, 0, 24.460602268998986 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V" ], "system_name": "star" } ]
[ -27412.39483914083 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999367924845 ], [ -1.3657754033483076, 2.365592332594362, 9.999999367924845 ], [ 1.3657754033483076, 2.365592332594362, 9.999999367924845 ], [ 2.731550806696615, 0, 9.999999367924845 ], [ 2.7315508094281657, 1.5770615534858465, 12.230301134499493 ], [ 1.3657754060798584, 3.9426538860802087, 12.230301134499493 ], [ -1.3657754006167568, 3.9426538860802087, 12.230301134499493 ], [ 2.7315507633574043e-9, 1.5770615534858465, 12.230301134499493 ], [ -0.002118975954337632, 3.0748650760836234, 14.424245493521978 ], [ 1.3297344042036814, 0.8469979407059708, 14.367810114269956 ], [ 4.039274571171594, 0.6978313432693587, 14.38407081330092 ], [ 2.748859357598221, 3.1445880997631512, 14.3136188485125 ], [ -1.3605807831321537, 3.1080572036078293, 15.5905976274666 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9V3", "chemical_formula_reduced": "HTc9V3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "V" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4NzcxMQ==", "lattice_vectors": [ [ 5.46310161339323, 0, 0 ], [ -2.731550806696615, 4.731184665188724, 0 ], [ 0, 0, 24.460602268998986 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "H" ], "system_name": "Hstar" } ]
[ -27429.29612816861 ]
[]
[]
[]
[]
1,080
-0.442421
-27,412.394839
-16.458868
-27,429.296128
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.650231
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.960268761277855, 1.960268761277855 ], [ 1.960268761277855, 0, 1.960268761277855 ], [ 1.960268761277855, 1.960268761277855, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3W", "chemical_formula_reduced": "Tc3W", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEyNQ==", "lattice_vectors": [ [ 3.920537722555696, 0, 0 ], [ 0, 3.920537722555696, 0 ], [ 0, 0, 3.920537722555696 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W" ], "system_name": "bulk" } ]
[ -9339.68780442486 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3861193019086329, 2.400829130100763, 9.999999292331042 ], [ 1.3861193019086329, 2.400829130100763, 9.999999292331042 ], [ 2.772238703817259, 0, 9.999999292331042 ], [ 2.772238703817259, 1.6005527867338398, 12.263522732148502 ], [ 1.3861193019086329, 4.001381916834603, 12.263522732148502 ], [ -1.3861193019086329, 4.001381916834603, 12.263522732148502 ], [ 0, 1.6005527867338398, 12.263522732148502 ], [ -7.999999433864833e-7, 3.2042895732423577, 14.436009378408357 ], [ 1.388883601713012, 0.7986870434793932, 14.436007978408457 ], [ 4.155601905920932, 0.7986917434790606, 14.436003278408789 ], [ 2.7722403038171457, 3.201101673467955, 14.366265683343903 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9W3", "chemical_formula_reduced": "Tc3W", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTEzNw==", "lattice_vectors": [ [ 5.544477607634503, 0, 0 ], [ -2.7722388038172516, 4.801658660201498, 0 ], [ 0, 0, 24.52704526429702 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W" ], "system_name": "star" } ]
[ -28010.408959985416 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999228277755 ], [ 4.158358205725877, 2.400829330100749, 9.999999228277755 ], [ 1.3861194019086258, 2.400829330100749, 9.999999228277755 ], [ 2.7722388038172516, 0, 9.999999228277755 ], [ 2.7722388065894905, 1.6005528851332798, 12.26352263214851 ], [ 1.3861194046808647, 4.001382215234028, 12.26352263214851 ], [ -1.386119399136387, 4.001382215234028, 12.26352263214851 ], [ 2.7722387718753794e-9, 1.6005528851332798, 12.26352263214851 ], [ 0.02798316977020887, 3.235390069257971, 14.456974769457785 ], [ 1.3738728845196289, 0.8075936637897982, 14.408996067228804 ], [ 4.142806109598553, 0.7592504683657164, 14.456947568964589 ], [ 2.753178658490561, 3.2124065891631517, 14.380155646730238 ], [ -1.3625539111063296, 2.3874280592348622, 15.469403713608335 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9W3", "chemical_formula_reduced": "HTc9W3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwMjQ0Mw==", "lattice_vectors": [ [ 5.544477607634503, 0, 0 ], [ -2.7722388038172516, 4.801658660201498, 0 ], [ 0, 0, 24.52704526429702 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "H" ], "system_name": "Hstar" } ]
[ -28027.518058678244 ]
[]
[]
[]
[]
1,082
-0.650231
-28,010.40896
-16.458868
-28,027.518059
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.667236
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9314979633138751, 1.9314979633138751 ], [ 1.9314979633138751, 0, 1.9314979633138751 ], [ 1.9314979633138751, 1.9314979633138751, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3V", "chemical_formula_reduced": "Tc3V", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "V" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA0Ng==", "lattice_vectors": [ [ 3.8629957266277644, 0, 0 ], [ 0, 3.8629957266277644, 0 ], [ 0, 0, 3.8629957266277644 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V" ], "system_name": "bulk" } ]
[ -9139.970119351168 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3657753033483147, 2.3655922325943695, 9.999999292331042 ], [ 1.3657753033483147, 2.3655922325943695, 9.999999292331042 ], [ 2.7315506066966293, 0, 9.999999292331042 ], [ 2.7315506066966293, 1.5770614883962462, 12.230301034499501 ], [ 1.3657753033483147, 3.942653720990615, 12.230301034499501 ], [ -1.3657753033483147, 3.942653720990615, 12.230301034499501 ], [ 0, 1.5770614883962462, 12.230301034499501 ], [ 0.0000015999998867729666, 3.149079377149412, 14.375293982704996 ], [ 1.3614201036565186, 0.791048844019925, 14.375301182704488 ], [ 4.101681709736698, 0.7910473440200311, 14.375302382704403 ], [ 2.7315513066965798, 3.154124576792379, 14.321614286503742 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9V3", "chemical_formula_reduced": "Tc3V", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "V" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODk5MQ==", "lattice_vectors": [ [ 5.46310161339323, 0, 0 ], [ -2.731550806696615, 4.731184665188724, 0 ], [ 0, 0, 24.460602268998986 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V" ], "system_name": "star" } ]
[ -27412.39483914083 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999367924845 ], [ -1.3657754033483076, 2.365592332594362, 9.999999367924845 ], [ 1.3657754033483076, 2.365592332594362, 9.999999367924845 ], [ 2.731550806696615, 0, 9.999999367924845 ], [ 2.7315508094281657, 1.5770615534858465, 12.230301134499493 ], [ 1.3657754060798584, 3.9426538860802087, 12.230301134499493 ], [ -1.3657754006167568, 3.9426538860802087, 12.230301134499493 ], [ 2.7315507633574043e-9, 1.5770615534858465, 12.230301134499493 ], [ 0.03314342741144971, 3.203675514939028, 14.416110068431525 ], [ 1.317205163070477, 0.816575325673965, 14.341316566885776 ], [ 4.070965261528213, 0.7350531485148918, 14.416112098661513 ], [ 2.7421696039271675, 3.1480051032638903, 14.313570563283621 ], [ -1.3616855725136763, 2.363235994458973, 15.403532309723966 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9V3", "chemical_formula_reduced": "HTc9V3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "V" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4NzcwNw==", "lattice_vectors": [ [ 5.46310161339323, 0, 0 ], [ -2.731550806696615, 4.731184665188724, 0 ], [ 0, 0, 24.460602268998986 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "Tc", "Tc", "Tc", "V", "H" ], "system_name": "Hstar" } ]
[ -27429.520942635605 ]
[]
[]
[]
[]
1,089
-0.667236
-27,412.394839
-16.458868
-27,429.520943
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.638879
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.960268761277855, 1.960268761277855 ], [ 1.960268761277855, 0, 1.960268761277855 ], [ 1.960268761277855, 1.960268761277855, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3W", "chemical_formula_reduced": "Tc3W", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEyNQ==", "lattice_vectors": [ [ 3.920537722555696, 0, 0 ], [ 0, 3.920537722555696, 0 ], [ 0, 0, 3.920537722555696 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W" ], "system_name": "bulk" } ]
[ -9339.68780442486 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3861193019086329, 2.400829130100763, 9.999999292331042 ], [ 1.3861193019086329, 2.400829130100763, 9.999999292331042 ], [ 2.772238703817259, 0, 9.999999292331042 ], [ 2.772238703817259, 1.6005527867338398, 12.263522732148502 ], [ 1.3861193019086329, 4.001381916834603, 12.263522732148502 ], [ -1.3861193019086329, 4.001381916834603, 12.263522732148502 ], [ 0, 1.6005527867338398, 12.263522732148502 ], [ -7.999999433864833e-7, 3.2042895732423577, 14.436009378408357 ], [ 1.388883601713012, 0.7986870434793932, 14.436007978408457 ], [ 4.155601905920932, 0.7986917434790606, 14.436003278408789 ], [ 2.7722403038171457, 3.201101673467955, 14.366265683343903 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9W3", "chemical_formula_reduced": "Tc3W", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTEzNw==", "lattice_vectors": [ [ 5.544477607634503, 0, 0 ], [ -2.7722388038172516, 4.801658660201498, 0 ], [ 0, 0, 24.52704526429702 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W" ], "system_name": "star" } ]
[ -28010.408959985416 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999228277755 ], [ 4.158358205725877, 2.400829330100749, 9.999999228277755 ], [ 1.3861194019086258, 2.400829330100749, 9.999999228277755 ], [ 2.7722388038172516, 0, 9.999999228277755 ], [ 2.7722388065894905, 1.6005528851332798, 12.26352263214851 ], [ 1.3861194046808647, 4.001382215234028, 12.26352263214851 ], [ -1.386119399136387, 4.001382215234028, 12.26352263214851 ], [ 2.7722387718753794e-9, 1.6005528851332798, 12.26352263214851 ], [ 0.04078446758862553, 3.169428805539248, 14.446889518242603 ], [ 1.3790796369072273, 0.851437215280088, 14.446894374597568 ], [ 4.142034060497361, 0.7908559508005533, 14.439724407982501 ], [ 2.7602375990677652, 3.194177408969168, 14.364102646550666 ], [ -1.361628371459287, 4.015525952173566, 15.473538826277624 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9W3", "chemical_formula_reduced": "HTc9W3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwMDgxNQ==", "lattice_vectors": [ [ 5.544477607634503, 0, 0 ], [ -2.7722388038172516, 4.801658660201498, 0 ], [ 0, 0, 24.52704526429702 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "Tc", "Tc", "Tc", "W", "H" ], "system_name": "Hstar" } ]
[ -28027.50670690524 ]
[]
[]
[]
[]
1,090
-0.638879
-28,010.40896
-16.458868
-28,027.506707
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.308476
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9312018633348293, 1.9312018633348293, 0 ], [ 1.9312018633348293, 0, 1.9370136629235462 ], [ 0, 1.9312018633348293, 1.9370136629235462 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2Tc2", "chemical_formula_reduced": "OsTc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODU2NA==", "lattice_vectors": [ [ 3.8624037266696587, 0, 0 ], [ 0, 3.8624037266696587, 0 ], [ 0, 0, 3.874027725847064 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Os", "Os" ], "system_name": "bulk" } ]
[ -10208.640599631844 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.731133506726146, 0, 9.999999292331042 ], [ 1.3655668033630695, 2.369953832285712, 9.999999292331042 ], [ -1.3655668033630695, 2.369953832285712, 9.999999292331042 ], [ 2.731133506726146, 1.5736783886356576, 12.232179134366593 ], [ 0, 1.5736783886356576, 12.232179134366593 ], [ -1.3655668033630695, 3.94363222092137, 12.232179134366593 ], [ 1.3655668033630695, 3.94363222092137, 12.232179134366593 ], [ -9.999999292331041e-8, 3.154675276753408, 14.36949788311517 ], [ 2.731133806726125, 3.154674876753436, 14.369489183115784 ], [ 4.096706110088806, 0.7819361446648024, 14.359197883844068 ], [ 1.3655618033634234, 0.7819363446647882, 14.359202183843763 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6Tc6", "chemical_formula_reduced": "OsTc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjQ2OA==", "lattice_vectors": [ [ 5.462266613452321, 0, 0 ], [ -2.731133806726125, 4.739907664571424, 0 ], [ 0, 0, 24.464358268733186 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Os", "Os", "Tc", "Tc", "Os", "Os", "Tc", "Tc", "Os", "Os" ], "system_name": "star" } ]
[ -30617.49293437329 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.3553481719989264, 0.7950844218194516, 9.999999319345282 ], [ 2.71887257550653, 3.161493254356033, 9.999999319345282 ], [ 5.454097381943147, 3.161493254356033, 9.999999319345282 ], [ 4.090572978435544, 0.7950844218194516, 9.999999319345282 ], [ 5.46227349740819, 1.5807466271780164, 12.232179134366593 ], [ 2.7270486909715737, 1.5807466271780164, 12.232179134366593 ], [ 6.825797900915793, 3.947155459714597, 12.232179134366593 ], [ 4.090573094479177, 3.947155459714597, 12.232179134366593 ], [ 2.7257096394990694, -0.03320352721418128, 14.396145737622303 ], [ 0.005597585720521206, -0.0032237350884762586, 14.362769502923436 ], [ 1.3604858940084468, 2.368160131255641, 14.3574807979529 ], [ 4.1227014313959724, 2.3912924449209765, 14.396147132090723 ], [ 3.424538552672547, 1.178855538970661, 15.575561073831336 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HOs6Tc6", "chemical_formula_reduced": "HOs6Tc6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3NDAyNg==", "lattice_vectors": [ [ 5.470449612873234, 0, 0 ], [ 2.7270488070152075, 4.732817665073162, 0 ], [ 0, 0, 24.464358268733186 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Tc", "Tc", "Os", "Tc", "Os", "Tc", "Os", "Tc", "Tc", "Os", "H" ], "system_name": "Hstar" } ]
[ -30634.260277813017 ]
[]
[]
[]
[]
1,096
-0.308476
-30,617.492934
-16.458868
-30,634.260278
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.395932
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.1487200479417417, 2.1487200479417417 ], [ 2.1487200479417417, 0, 2.1487200479417417 ], [ 2.1487200479417417, 2.1487200479417417, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au4", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYyMA==", "lattice_vectors": [ [ 4.2974396958835115, 0, 0 ], [ 0, 4.2974396958835115, 0 ], [ 0, 0, 4.2974396958835115 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au" ], "system_name": "bulk" } ]
[ -6352.127812955202 ]
[ { "cartesian_site_positions": [ [ 1.487736397692979, 0.8589451075996738, 9.999999135712171 ], [ 4.463209187127991, 0.8589451075996738, 9.999999135712171 ], [ 2.975472792410485, 3.435780425245025, 9.999999135712171 ], [ 5.950945581845497, 3.435780425245025, 9.999999135712171 ], [ 5.950945575894552, 1.7178902100456772, 12.429462620405452 ], [ 2.9754727864595396, 1.7178902100456772, 12.429462620405452 ], [ 7.438681970612058, 4.294725527691028, 12.429462620405452 ], [ 4.463209181177046, 4.294725527691028, 12.429462620405452 ], [ -0.0000014073986294027609, -0.0000014791034723284316, 14.874775782948397 ], [ 2.975471504030767, -6.905918651289541e-7, 14.874771581790032 ], [ 1.4877358859116592, 2.5768344466750137, 14.874767529785217 ], [ 4.463209371607304, 2.5768339931519977, 14.874777050753584 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au12", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIxMDY1Ng==", "lattice_vectors": [ [ 5.950945578870025, 0, 0 ], [ 2.9754727894350124, 5.153670635290702, 0 ], [ 0, 0, 24.858925240810905 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "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" ], "system_name": "star" } ]
[ -19054.330114098462 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.487736397692979, 0.8589451075996738, 9.999999135712171 ], [ 4.463209187127991, 0.8589451075996738, 9.999999135712171 ], [ 2.975472792410485, 3.435780425245025, 9.999999135712171 ], [ 5.950945581845497, 3.435780425245025, 9.999999135712171 ], [ 5.950945575894552, 1.7178902100456772, 12.429462620405452 ], [ 2.9754727864595396, 1.7178902100456772, 12.429462620405452 ], [ 7.438681970612058, 4.294725527691028, 12.429462620405452 ], [ 4.463209181177046, 4.294725527691028, 12.429462620405452 ], [ -0.03570842281007759, -0.016190349066837174, 14.979864030627523 ], [ 3.0111875172719307, -0.016201207850865734, 14.97986027692981 ], [ 1.4877405425265744, 2.615666463326909, 14.867287628333807 ], [ 4.463206964449817, 2.5264109074109764, 14.844261924534882 ], [ 1.4877416255986697, 0.015507889693970711, 15.91512197828881 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HAu12", "chemical_formula_reduced": "Au12H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H" ], "elements_ratios": [ 0.9230769230769231, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTk5NQ==", "lattice_vectors": [ [ 5.950945578870025, 0, 0 ], [ 2.9754727894350124, 5.153670635290702, 0 ], [ 0, 0, 24.858925240810905 ] ], "nelements": 2, "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": [ "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", "H" ], "system_name": "Hstar" } ]
[ -19070.39304964158 ]
[]
[]
[]
[]
1,097
0.395932
-19,054.330114
-16.458868
-19,070.39305
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.358589
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9382497628360713, 1.9382497628360713 ], [ 1.9382497628360713, 0, 1.9382497628360713 ], [ 1.9382497628360713, 1.9382497628360713, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsTc3", "chemical_formula_reduced": "OsTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk5NA==", "lattice_vectors": [ [ 3.8764997256721285, 0, 0 ], [ 0, 3.8764997256721285, 0 ], [ 0, 0, 3.8764997256721285 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Os" ], "system_name": "bulk" } ]
[ -9875.22795164933 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3705495030104593, 2.3738614320091838, 9.999999292331042 ], [ 1.3705495030104593, 2.3738614320091838, 9.999999292331042 ], [ 2.741099106020912, 0, 9.999999292331042 ], [ 2.741099106020912, 1.5825742880061222, 12.23809733394778 ], [ 1.3705495030104593, 3.956435720015306, 12.23809733394778 ], [ -1.3705495030104593, 3.956435720015306, 12.23809733394778 ], [ 0, 1.5825742880061222, 12.23809733394778 ], [ -0.000003299999766469244, 3.161204876291328, 14.367057383287875 ], [ 1.3671338032521778, 0.7932566438636858, 14.367052183288244 ], [ 4.11506490878961, 0.7932602438634311, 14.367054583288073 ], [ 2.7411008060207913, 3.165146676012379, 14.360063483782811 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Tc9", "chemical_formula_reduced": "OsTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAzMg==", "lattice_vectors": [ [ 5.4821986120417945, 0, 0 ], [ -2.7410988060209327, 4.747722664018381, 0 ], [ 0, 0, 24.47619426789559 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os" ], "system_name": "star" } ]
[ -29617.45544512585 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999143520801 ], [ -1.3705494030104663, 2.3738613320091906, 9.999999143520801 ], [ 1.370549903010431, 2.3738613320091906, 9.999999143520801 ], [ 4.999999645427522e-7, 4.747722664018381, 9.999999143520801 ], [ 2.741099475428651, 1.5825742197568862, 12.238097133947795 ], [ 1.3705500724181845, 3.9564355517660768, 12.238097133947795 ], [ -1.3705492336027125, 3.9564355517660768, 12.238097133947795 ], [ 1.6940775393603502e-7, 1.5825742197568862, 12.238097133947795 ], [ 0.04365117568317145, 3.1473690252498763, 14.395199285541684 ], [ 1.376656017219215, 0.7887974017395706, 14.353306786004332 ], [ 4.129131106380647, 0.7792212783603041, 14.364761595969318 ], [ 2.7278736241500834, 3.139235122331981, 14.404424338685061 ], [ -1.432810760690888, 3.1226666004903754, 15.60353622587285 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HOs3Tc9", "chemical_formula_reduced": "HOs3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0ODI5MQ==", "lattice_vectors": [ [ 5.4821986120417945, 0, 0 ], [ -2.7410988060209327, 4.747722664018381, 0 ], [ 0, 0, 24.47619426789559 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os", "H" ], "system_name": "Hstar" } ]
[ -29634.27290132222 ]
[]
[]
[]
[]
1,101
-0.358589
-29,617.455445
-16.458868
-29,634.272901
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.750802
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.013352157521308, 2.013352157521308 ], [ 2.013352157521308, 0, 2.013352157521308 ], [ 2.013352157521308, 2.013352157521308, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3Zr", "chemical_formula_reduced": "Tc3Zr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "Zr" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAzMw==", "lattice_vectors": [ [ 4.0267047150425865, 0, 0 ], [ 0, 4.0267047150425865, 0 ], [ 0, 0, 4.0267047150425865 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Zr" ], "system_name": "bulk" } ]
[ -8513.593622083992 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.423654999252348, 2.4658427254999524, 9.999999292331042 ], [ 1.423654999252348, 2.4658427254999524, 9.999999292331042 ], [ 2.8473098985047027, 0, 9.999999292331042 ], [ 2.8473098985047027, 1.6438951836666327, 12.324818127810818 ], [ 1.423654999252348, 4.109737909166585, 12.324818127810818 ], [ -1.423654999252348, 4.109737909166585, 12.324818127810818 ], [ 0, 1.6438951836666327, 12.324818127810818 ], [ 0.00002149999847851174, 3.3876487602665963, 14.459894176718104 ], [ 1.5102695931229015, 0.7719585453708863, 14.459860776720468 ], [ 4.184444003879866, 0.7719870453688694, 14.459878776719192 ], [ 2.847319398504031, 3.2878168673313897, 14.828652550622216 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9Zr3", "chemical_formula_reduced": "Tc3Zr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "Zr" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTExMA==", "lattice_vectors": [ [ 5.694619597009419, 0, 0 ], [ -2.8473097985047096, 4.931685650999891, 0 ], [ 0, 0, 24.649636255621637 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Zr", "Tc", "Tc", "Tc", "Zr", "Tc", "Tc", "Tc", "Zr" ], "system_name": "star" } ]
[ -25533.89953816464 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999318990175 ], [ -1.4236548992523548, 2.4658428254999456, 9.999999318990175 ], [ 1.4236548992523548, 2.4658428254999456, 9.999999318990175 ], [ 2.8473097985047096, 0, 9.999999318990175 ], [ 2.847309801352019, 1.6438952153560686, 12.324818127810818 ], [ 1.4236549020996643, 4.109738040856014, 12.324818127810818 ], [ -1.4236548964050453, 4.109738040856014, 12.324818127810818 ], [ 2.8473097213321807e-9, 1.6438952153560686, 12.324818127810818 ], [ -0.3143867990742406, 3.3997510378668316, 14.597010308320616 ], [ 1.5559653566455038, 0.7456094857398856, 14.532459221274026 ], [ 4.016803022449158, 1.0382582915418146, 14.59694397614945 ], [ 2.4796551290966713, 3.499987489543177, 14.705792653365021 ], [ -1.338037073774203, 2.4164979866055627, 15.791579033219287 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9Zr3", "chemical_formula_reduced": "HTc9Zr3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MzM1Mw==", "lattice_vectors": [ [ 5.694619597009419, 0, 0 ], [ -2.8473097985047096, 4.931685650999891, 0 ], [ 0, 0, 24.649636255621637 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Zr", "Tc", "Tc", "Tc", "Zr", "Tc", "Tc", "Tc", "Zr", "H" ], "system_name": "Hstar" } ]
[ -25551.109208091377 ]
[]
[]
[]
[]
1,107
-0.750802
-25,533.899538
-16.458868
-25,551.109208
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.322403
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.1487200479417417, 2.1487200479417417 ], [ 2.1487200479417417, 0, 2.1487200479417417 ], [ 2.1487200479417417, 2.1487200479417417, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au4", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYyMA==", "lattice_vectors": [ [ 4.2974396958835115, 0, 0 ], [ 0, 4.2974396958835115, 0 ], [ 0, 0, 4.2974396958835115 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au" ], "system_name": "bulk" } ]
[ -6352.127812955202 ]
[ { "cartesian_site_positions": [ [ 1.487736397692979, 0.8589451075996738, 9.999999135712171 ], [ 4.463209187127991, 0.8589451075996738, 9.999999135712171 ], [ 2.975472792410485, 3.435780425245025, 9.999999135712171 ], [ 5.950945581845497, 3.435780425245025, 9.999999135712171 ], [ 5.950945575894552, 1.7178902100456772, 12.429462620405452 ], [ 2.9754727864595396, 1.7178902100456772, 12.429462620405452 ], [ 7.438681970612058, 4.294725527691028, 12.429462620405452 ], [ 4.463209181177046, 4.294725527691028, 12.429462620405452 ], [ -0.0000014073986294027609, -0.0000014791034723284316, 14.874775782948397 ], [ 2.975471504030767, -6.905918651289541e-7, 14.874771581790032 ], [ 1.4877358859116592, 2.5768344466750137, 14.874767529785217 ], [ 4.463209371607304, 2.5768339931519977, 14.874777050753584 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au12", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIxMDY1Ng==", "lattice_vectors": [ [ 5.950945578870025, 0, 0 ], [ 2.9754727894350124, 5.153670635290702, 0 ], [ 0, 0, 24.858925240810905 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "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" ], "system_name": "star" } ]
[ -19054.330114098462 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.487736397692979, 0.8589451075996738, 9.999999135712171 ], [ 4.463209187127991, 0.8589451075996738, 9.999999135712171 ], [ 2.975472792410485, 3.435780425245025, 9.999999135712171 ], [ 5.950945581845497, 3.435780425245025, 9.999999135712171 ], [ 5.950945575894552, 1.7178902100456772, 12.429462620405452 ], [ 2.9754727864595396, 1.7178902100456772, 12.429462620405452 ], [ 7.438681970612058, 4.294725527691028, 12.429462620405452 ], [ 4.463209181177046, 4.294725527691028, 12.429462620405452 ], [ -0.05395225452405615, -0.03113599390918021, 14.986355715223832 ], [ 3.0294105682839483, -0.031142368999756066, 14.986360736726732 ], [ 1.4877294886451617, 2.639123503450518, 14.98635902146089 ], [ 4.4632001089605104, 2.5768399868709464, 14.84409686127128 ], [ 1.4877402777094966, 0.858944654076658, 15.647792203614785 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HAu12", "chemical_formula_reduced": "Au12H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H" ], "elements_ratios": [ 0.9230769230769231, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTk5Mw==", "lattice_vectors": [ [ 5.950945578870025, 0, 0 ], [ 2.9754727894350124, 5.153670635290702, 0 ], [ 0, 0, 24.858925240810905 ] ], "nelements": 2, "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": [ "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", "H" ], "system_name": "Hstar" } ]
[ -19070.466578474327 ]
[]
[]
[]
[]
1,109
0.322403
-19,054.330114
-16.458868
-19,070.466578
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.371107
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.1487200479417417, 2.1487200479417417 ], [ 2.1487200479417417, 0, 2.1487200479417417 ], [ 2.1487200479417417, 2.1487200479417417, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au4", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYyMA==", "lattice_vectors": [ [ 4.2974396958835115, 0, 0 ], [ 0, 4.2974396958835115, 0 ], [ 0, 0, 4.2974396958835115 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au" ], "system_name": "bulk" } ]
[ -6352.127812955202 ]
[ { "cartesian_site_positions": [ [ 1.487736397692979, 0.8589451075996738, 9.999999135712171 ], [ 4.463209187127991, 0.8589451075996738, 9.999999135712171 ], [ 2.975472792410485, 3.435780425245025, 9.999999135712171 ], [ 5.950945581845497, 3.435780425245025, 9.999999135712171 ], [ 5.950945575894552, 1.7178902100456772, 12.429462620405452 ], [ 2.9754727864595396, 1.7178902100456772, 12.429462620405452 ], [ 7.438681970612058, 4.294725527691028, 12.429462620405452 ], [ 4.463209181177046, 4.294725527691028, 12.429462620405452 ], [ -0.0000014073986294027609, -0.0000014791034723284316, 14.874775782948397 ], [ 2.975471504030767, -6.905918651289541e-7, 14.874771581790032 ], [ 1.4877358859116592, 2.5768344466750137, 14.874767529785217 ], [ 4.463209371607304, 2.5768339931519977, 14.874777050753584 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au12", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIxMDY1Ng==", "lattice_vectors": [ [ 5.950945578870025, 0, 0 ], [ 2.9754727894350124, 5.153670635290702, 0 ], [ 0, 0, 24.858925240810905 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "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" ], "system_name": "star" } ]
[ -19054.330114098462 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.487736397692979, 0.8589451075996738, 9.999999135712171 ], [ 4.463209187127991, 0.8589451075996738, 9.999999135712171 ], [ 2.975472792410485, 3.435780425245025, 9.999999135712171 ], [ 5.950945581845497, 3.435780425245025, 9.999999135712171 ], [ 5.950945575894552, 1.7178902100456772, 12.429462620405452 ], [ 2.9754727864595396, 1.7178902100456772, 12.429462620405452 ], [ 7.438681970612058, 4.294725527691028, 12.429462620405452 ], [ 4.463209181177046, 4.294725527691028, 12.429462620405452 ], [ 0.000005936068214922849, -0.000003911636012185642, 14.872104069958139 ], [ 2.9754781125558325, -0.04819155666328189, 14.980629039192882 ], [ 1.4459756787498776, 2.6009543982987693, 14.980623421075778 ], [ 4.504970367269375, 2.600930325503232, 14.980621034618954 ], [ 2.975475137083043, 1.7178976931754395, 15.679009097293035 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HAu12", "chemical_formula_reduced": "Au12H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H" ], "elements_ratios": [ 0.9230769230769231, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTk5MQ==", "lattice_vectors": [ [ 5.950945578870025, 0, 0 ], [ 2.9754727894350124, 5.153670635290702, 0 ], [ 0, 0, 24.858925240810905 ] ], "nelements": 2, "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": [ "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", "H" ], "system_name": "Hstar" } ]
[ -19070.417874995255 ]
[]
[]
[]
[]
1,110
0.371107
-19,054.330114
-16.458868
-19,070.417875
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.534248
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.1487200479417417, 2.1487200479417417 ], [ 2.1487200479417417, 0, 2.1487200479417417 ], [ 2.1487200479417417, 2.1487200479417417, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au4", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYyMA==", "lattice_vectors": [ [ 4.2974396958835115, 0, 0 ], [ 0, 4.2974396958835115, 0 ], [ 0, 0, 4.2974396958835115 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au" ], "system_name": "bulk" } ]
[ -6352.127812955202 ]
[ { "cartesian_site_positions": [ [ 1.487736397692979, 0.8589451075996738, 9.999999135712171 ], [ 4.463209187127991, 0.8589451075996738, 9.999999135712171 ], [ 2.975472792410485, 3.435780425245025, 9.999999135712171 ], [ 5.950945581845497, 3.435780425245025, 9.999999135712171 ], [ 5.950945575894552, 1.7178902100456772, 12.429462620405452 ], [ 2.9754727864595396, 1.7178902100456772, 12.429462620405452 ], [ 7.438681970612058, 4.294725527691028, 12.429462620405452 ], [ 4.463209181177046, 4.294725527691028, 12.429462620405452 ], [ -0.0000014073986294027609, -0.0000014791034723284316, 14.874775782948397 ], [ 2.975471504030767, -6.905918651289541e-7, 14.874771581790032 ], [ 1.4877358859116592, 2.5768344466750137, 14.874767529785217 ], [ 4.463209371607304, 2.5768339931519977, 14.874777050753584 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Au12", "chemical_formula_reduced": "Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIxMDY1Ng==", "lattice_vectors": [ [ 5.950945578870025, 0, 0 ], [ 2.9754727894350124, 5.153670635290702, 0 ], [ 0, 0, 24.858925240810905 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "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" ], "system_name": "star" } ]
[ -19054.330114098462 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.487736397692979, 0.8589451075996738, 9.999999135712171 ], [ 4.463209187127991, 0.8589451075996738, 9.999999135712171 ], [ 2.975472792410485, 3.435780425245025, 9.999999135712171 ], [ 5.950945581845497, 3.435780425245025, 9.999999135712171 ], [ 5.950945575894552, 1.7178902100456772, 12.429462620405452 ], [ 2.9754727864595396, 1.7178902100456772, 12.429462620405452 ], [ 7.438681970612058, 4.294725527691028, 12.429462620405452 ], [ 4.463209181177046, 4.294725527691028, 12.429462620405452 ], [ -0.000002567833017282415, 0.0000030664340279979677, 14.916372172835995 ], [ 2.975468567239124, 0.007277585916494801, 14.864400761345593 ], [ 1.49403611033939, 2.5731990061795145, 14.864398350029843 ], [ 4.45690438642311, 2.5732020571525305, 14.86440359526307 ], [ 0.000002163168717919254, 0.0000010461951389640124, 16.521018382458564 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HAu12", "chemical_formula_reduced": "Au12H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H" ], "elements_ratios": [ 0.9230769230769231, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwOTk5Nw==", "lattice_vectors": [ [ 5.950945578870025, 0, 0 ], [ 2.9754727894350124, 5.153670635290702, 0 ], [ 0, 0, 24.858925240810905 ] ], "nelements": 2, "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": [ "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", "H" ], "system_name": "Hstar" } ]
[ -19070.25473349711 ]
[]
[]
[]
[]
1,112
0.534248
-19,054.330114
-16.458868
-19,070.254733
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.568389
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9382497628360713, 1.9382497628360713 ], [ 1.9382497628360713, 0, 1.9382497628360713 ], [ 1.9382497628360713, 1.9382497628360713, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsTc3", "chemical_formula_reduced": "OsTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk5NA==", "lattice_vectors": [ [ 3.8764997256721285, 0, 0 ], [ 0, 3.8764997256721285, 0 ], [ 0, 0, 3.8764997256721285 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Os" ], "system_name": "bulk" } ]
[ -9875.22795164933 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3705495030104593, 2.3738614320091838, 9.999999292331042 ], [ 1.3705495030104593, 2.3738614320091838, 9.999999292331042 ], [ 2.741099106020912, 0, 9.999999292331042 ], [ 2.741099106020912, 1.5825742880061222, 12.23809733394778 ], [ 1.3705495030104593, 3.956435720015306, 12.23809733394778 ], [ -1.3705495030104593, 3.956435720015306, 12.23809733394778 ], [ 0, 1.5825742880061222, 12.23809733394778 ], [ -0.000003299999766469244, 3.161204876291328, 14.367057383287875 ], [ 1.3671338032521778, 0.7932566438636858, 14.367052183288244 ], [ 4.11506490878961, 0.7932602438634311, 14.367054583288073 ], [ 2.7411008060207913, 3.165146676012379, 14.360063483782811 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Tc9", "chemical_formula_reduced": "OsTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAzMg==", "lattice_vectors": [ [ 5.4821986120417945, 0, 0 ], [ -2.7410988060209327, 4.747722664018381, 0 ], [ 0, 0, 24.47619426789559 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os" ], "system_name": "star" } ]
[ -29617.45544512585 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999143520801 ], [ -1.3705494030104663, 2.3738613320091906, 9.999999143520801 ], [ 1.370549903010431, 2.3738613320091906, 9.999999143520801 ], [ 4.999999645427522e-7, 4.747722664018381, 9.999999143520801 ], [ 2.741099475428651, 1.5825742197568862, 12.238097133947795 ], [ 1.3705500724181845, 3.9564355517660768, 12.238097133947795 ], [ -1.3705492336027125, 3.9564355517660768, 12.238097133947795 ], [ 1.6940775393603502e-7, 1.5825742197568862, 12.238097133947795 ], [ -0.010760120882214341, 3.1366326059287504, 14.392883445944834 ], [ 1.3404745789303416, 0.7962111938224005, 14.392895096613305 ], [ 4.122680832925824, 0.7976445930150622, 14.393182104467291 ], [ 2.7320287408992536, 3.1599204229818936, 14.342677411214835 ], [ -0.010552335513176914, 4.741604174119085, 15.458194185643046 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HOs3Tc9", "chemical_formula_reduced": "HOs3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0ODI5Mw==", "lattice_vectors": [ [ 5.4821986120417945, 0, 0 ], [ -2.7410988060209327, 4.747722664018381, 0 ], [ 0, 0, 24.47619426789559 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os", "H" ], "system_name": "Hstar" } ]
[ -29634.482701908164 ]
[]
[]
[]
[]
1,113
-0.568389
-29,617.455445
-16.458868
-29,634.482702
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.150029
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9896785591966148, 1.9896785591966148 ], [ 1.9896785591966148, 0, 1.9896785591966148 ], [ 1.9896785591966148, 1.9896785591966148, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Mo4", "chemical_formula_reduced": "Mo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODYxNw==", "lattice_vectors": [ [ 3.979356718393258, 0, 0 ], [ 0, 3.979356718393258, 0 ], [ 0, 0, 3.979356718393258 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo" ], "system_name": "bulk" } ]
[ -7618.298489712592 ]
[ { "cartesian_site_positions": [ [ 1.4069152004369716, 0.8122828425172607, 9.999999292331042 ], [ 4.220745601310915, 0.8122828425172607, 9.999999292331042 ], [ 2.813830400873943, 3.2491314700690355, 9.999999292331042 ], [ 5.627660801747886, 3.2491314700690355, 9.999999292331042 ], [ 5.627660801747886, 1.6245656850345214, 12.297482229745293 ], [ 2.813830400873943, 1.6245656850345214, 12.297482229745293 ], [ 7.034576002184858, 4.0614143125862965, 12.297482229745293 ], [ 4.220745601310915, 4.0614143125862965, 12.297482229745293 ], [ 0.000006599999532938488, 0.000008699999384328007, 14.605655966402994 ], [ 2.8138262008742405, 0.000008799999377251318, 14.605643666403862 ], [ 1.4069144004370282, 2.436840227552369, 14.605627066405038 ], [ 4.22074610131088, 2.4368427275521922, 14.605615366405868 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Mo12", "chemical_formula_reduced": "Mo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODg2Mg==", "lattice_vectors": [ [ 5.6276606017479, 0, 0 ], [ 2.813830800873915, 4.873697655103522, 0 ], [ 0, 0, 24.594964259490602 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 12, "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" ], "system_name": "star" } ]
[ -22846.812049596225 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.4069152004369716, 0.8122828425172607, 9.999999292331042 ], [ 4.220745601310915, 0.8122828425172607, 9.999999292331042 ], [ 2.813830400873943, 3.2491314700690355, 9.999999292331042 ], [ 5.627660801747886, 3.2491314700690355, 9.999999292331042 ], [ 5.627660801747886, 1.6245656850345214, 12.297482229745293 ], [ 2.813830400873943, 1.6245656850345214, 12.297482229745293 ], [ 7.034576002184858, 4.0614143125862965, 12.297482229745293 ], [ 4.220745601310915, 4.0614143125862965, 12.297482229745293 ], [ 5.627605301751814, 0.000024299998280364435, 14.785123553702627 ], [ 5.627643101749139, 4.8648298557310685, 14.576752568448397 ], [ 7.026956102724094, 2.4412158272427216, 14.57674376844902 ], [ 4.228452200765543, 2.4413293272346897, 14.57668836845294 ], [ 2.8138394008733063, 4.87367915510483, 16.535026629867414 ] ], "chemical_formula_anonymous": "AB12", "chemical_formula_descriptive": "HMo12", "chemical_formula_reduced": "HMo12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.9230769230769231 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0MjgwMQ==", "lattice_vectors": [ [ 5.6276606017479, 0, 0 ], [ 2.813830800873915, 4.873697655103522, 0 ], [ 0, 0, 24.594964259490602 ] ], "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": [ "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", "H" ], "system_name": "Hstar" } ]
[ -22863.120887748548 ]
[]
[]
[]
[]
1,114
0.150029
-22,846.81205
-16.458868
-22,863.120888
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.884091
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.056548054464468, 2.056548054464468 ], [ 2.056548054464468, 0, 2.056548054464468 ], [ 2.056548054464468, 2.056548054464468, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3Y", "chemical_formula_reduced": "Tc3Y", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "Y" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzU1OA==", "lattice_vectors": [ [ 4.113095708928964, 0, 0 ], [ 0, 4.113095708928964, 0 ], [ 0, 0, 4.113095708928964 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Y" ], "system_name": "bulk" } ]
[ -8429.56810808632 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4541990970908367, 2.518746721756101, 9.999999292331042 ], [ 1.4541990970908367, 2.518746721756101, 9.999999292331042 ], [ 2.9083980941816807, 0, 9.999999292331042 ], [ 2.9083980941816807, 1.6791644811707338, 12.374696424281085 ], [ 1.4541990970908367, 4.197911102926841, 12.374696424281085 ], [ -1.4541990970908367, 4.197911102926841, 12.374696424281085 ], [ 0, 1.6791644811707338, 12.374696424281085 ], [ 0.000001699999879696277, 3.5502777487578467, 14.418039579680023 ], [ 1.620452085325628, 0.7436367473751321, 14.418110379675014 ], [ 4.196367403036084, 0.7436770473722801, 14.418107679675204 ], [ 2.9083785941830604, 3.358444762333273, 15.213954823355568 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9Y3", "chemical_formula_reduced": "Tc3Y", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "Y" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTk2MA==", "lattice_vectors": [ [ 5.816796588363333, 0, 0 ], [ -2.908397794181702, 5.037493643512187, 0 ], [ 0, 0, 24.749393248562143 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Y", "Tc", "Tc", "Tc", "Y", "Tc", "Tc", "Tc", "Y" ], "system_name": "star" } ]
[ -25284.133350146774 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999445157396 ], [ -1.454198897090851, 2.5187468217560935, 9.999999445157396 ], [ 1.4541993970908156, 2.5187468217560935, 9.999999445157396 ], [ 2.9083982941816666, 0, 9.999999445157396 ], [ 2.9083984637567193, 1.6791645461582312, 12.374696624281071 ], [ 1.4541995666658685, 4.197911367914325, 12.374696624281071 ], [ -1.4541987275157982, 4.197911367914325, 12.374696624281071 ], [ 1.6957505288850427e-7, 1.6791645461582312, 12.374696624281071 ], [ -0.4550325026248665, 3.6480168691906703, 14.453993658378758 ], [ 1.467851213381833, 0.831259943174276, 14.67638242508787 ], [ 3.883774879433113, 1.088502523163982, 14.453739432611311 ], [ 2.4433964922658595, 3.6264838003618585, 15.151063883137141 ], [ -1.3239639235046154, 2.443270709369524, 15.564358728128989 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9Y3", "chemical_formula_reduced": "HTc9Y3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "Y" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNjE0OQ==", "lattice_vectors": [ [ 5.816796588363333, 0, 0 ], [ -2.908397794181702, 5.037493643512187, 0 ], [ 0, 0, 24.749393248562143 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Y", "Tc", "Tc", "Tc", "Y", "Tc", "Tc", "Tc", "Y", "H" ], "system_name": "Hstar" } ]
[ -25301.476308370595 ]
[]
[]
[]
[]
1,115
-0.884091
-25,284.13335
-16.458868
-25,301.476308
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.624241
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.013352157521308, 2.013352157521308 ], [ 2.013352157521308, 0, 2.013352157521308 ], [ 2.013352157521308, 2.013352157521308, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3Zr", "chemical_formula_reduced": "Tc3Zr", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "Zr" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAzMw==", "lattice_vectors": [ [ 4.0267047150425865, 0, 0 ], [ 0, 4.0267047150425865, 0 ], [ 0, 0, 4.0267047150425865 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Zr" ], "system_name": "bulk" } ]
[ -8513.593622083992 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.423654999252348, 2.4658427254999524, 9.999999292331042 ], [ 1.423654999252348, 2.4658427254999524, 9.999999292331042 ], [ 2.8473098985047027, 0, 9.999999292331042 ], [ 2.8473098985047027, 1.6438951836666327, 12.324818127810818 ], [ 1.423654999252348, 4.109737909166585, 12.324818127810818 ], [ -1.423654999252348, 4.109737909166585, 12.324818127810818 ], [ 0, 1.6438951836666327, 12.324818127810818 ], [ 0.00002149999847851174, 3.3876487602665963, 14.459894176718104 ], [ 1.5102695931229015, 0.7719585453708863, 14.459860776720468 ], [ 4.184444003879866, 0.7719870453688694, 14.459878776719192 ], [ 2.847319398504031, 3.2878168673313897, 14.828652550622216 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9Zr3", "chemical_formula_reduced": "Tc3Zr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "Zr" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTExMA==", "lattice_vectors": [ [ 5.694619597009419, 0, 0 ], [ -2.8473097985047096, 4.931685650999891, 0 ], [ 0, 0, 24.649636255621637 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Zr", "Tc", "Tc", "Tc", "Zr", "Tc", "Tc", "Tc", "Zr" ], "system_name": "star" } ]
[ -25533.89953816464 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999318990175 ], [ -1.4236548992523548, 2.4658428254999456, 9.999999318990175 ], [ 1.4236548992523548, 2.4658428254999456, 9.999999318990175 ], [ 2.8473097985047096, 0, 9.999999318990175 ], [ 2.847309801352019, 1.6438952153560686, 12.324818127810818 ], [ 1.4236549020996643, 4.109738040856014, 12.324818127810818 ], [ -1.4236548964050453, 4.109738040856014, 12.324818127810818 ], [ 2.8473097213321807e-9, 1.6438952153560686, 12.324818127810818 ], [ 0.19672406783430718, 3.233343467110656, 14.649114191795388 ], [ 1.4747973980343687, 1.0196441125622524, 14.649147468804333 ], [ 4.034243945278159, 0.6853941316315415, 14.443491165888428 ], [ 3.054946440246978, 3.407767409053876, 14.681541108734928 ], [ -1.0295415010385587, 4.337338514586904, 15.718239019767207 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9Zr3", "chemical_formula_reduced": "HTc9Zr3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "Zr" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MzM1Nw==", "lattice_vectors": [ [ 5.694619597009419, 0, 0 ], [ -2.8473097985047096, 4.931685650999891, 0 ], [ 0, 0, 24.649636255621637 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Zr", "Tc", "Tc", "Tc", "Zr", "Tc", "Tc", "Tc", "Zr", "H" ], "system_name": "Hstar" } ]
[ -25550.982646448392 ]
[]
[]
[]
[]
1,117
-0.624241
-25,533.899538
-16.458868
-25,550.982646
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.220556
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8856365665593442, 1.8856365665593442, 0 ], [ 1.8856365665593442, 0, 2.2659474396459225 ], [ 0, 1.8856365665593442, 2.2659474396459225 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Ru2", "chemical_formula_reduced": "AgRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODIzMw==", "lattice_vectors": [ [ 3.7712727331187166, 0, 0 ], [ 0, 3.7712727331187166, 0 ], [ 0, 0, 4.531894679291859 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -13380.722737643076 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.6666928112864143, 0, 9.999999292331042 ], [ 1.3333464056432072, 2.6291311139445392, 9.999999292331042 ], [ -1.3333464056432072, 2.6291311139445392, 9.999999292331042 ], [ 2.6666928112864143, 1.3523956042951544, 12.298319729686028 ], [ 0, 1.3523956042951544, 12.298319729686028 ], [ -1.3333464056432072, 3.9815267182396936, 12.298319729686028 ], [ 1.3333464056432072, 3.9815267182396936, 12.298319729686028 ], [ -0.0000718999949118602, 2.255834340361595, 14.411505080142451 ], [ 2.666620211291552, 2.2558281403620337, 14.411475880144517 ], [ 1.3330280056657393, 4.9642733486937605, 14.902245045414302 ], [ -1.3334493056359251, 4.964273948693718, 14.902244045414374 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Ru6", "chemical_formula_reduced": "AgRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg2Ng==", "lattice_vectors": [ [ 5.333385622572829, 0, 0 ], [ -2.6666928112864143, 5.25826262788905, 0 ], [ 0, 0, 24.596639259372072 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ag", "Ag", "Ru", "Ru", "Ag", "Ag", "Ru", "Ru", "Ag", "Ag" ], "system_name": "star" } ]
[ -40138.166988731566 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.6705553011327734, 1.1549428370942185, 9.999999203718625 ], [ 3.6184600925186876, 1.1549428370942185, 9.999999203718625 ], [ 4.824613507162948, 3.533271168787293, 9.999999203718625 ], [ 1.8767087157770344, 3.533271168787293, 9.999999203718625 ], [ 2.4123067565293788, 1.7666355843936465, 12.298319629686036 ], [ 5.360211547915293, 1.7666355843936465, 12.298319629686036 ], [ 6.566364962559555, 4.144963916086722, 12.298319629686036 ], [ 3.6184601711736404, 4.144963916086722, 12.298319629686036 ], [ 3.252479050080908, -0.1781094412679968, 14.910629044438304 ], [ 0.3501422847136377, -0.10890215120472024, 14.431406400411669 ], [ 1.4881181841894142, 2.1304056213295124, 14.427746740246183 ], [ 4.381738871096766, 2.2347385899799206, 14.844336846415706 ], [ 8.311113072623353, 3.2458352159470087, 15.527053537808383 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAg6Ru6", "chemical_formula_reduced": "Ag6HRu6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ru" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NDA2NQ==", "lattice_vectors": [ [ 5.895809582771828, 0, 0 ], [ 2.412306829288522, 4.756656663386149, 0 ], [ 0, 0, 24.596639259372072 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ru", "Ru", "Ag", "Ru", "Ag", "Ag", "Ru", "Ag", "Ru", "Ru", "Ag", "H" ], "system_name": "Hstar" } ]
[ -40154.84641273425 ]
[]
[]
[]
[]
1,118
-0.220556
-40,138.166989
-16.458868
-40,154.846413
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.533218
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9382497628360713, 1.9382497628360713 ], [ 1.9382497628360713, 0, 1.9382497628360713 ], [ 1.9382497628360713, 1.9382497628360713, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsTc3", "chemical_formula_reduced": "OsTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk5NA==", "lattice_vectors": [ [ 3.8764997256721285, 0, 0 ], [ 0, 3.8764997256721285, 0 ], [ 0, 0, 3.8764997256721285 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Os" ], "system_name": "bulk" } ]
[ -9875.22795164933 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3705495030104593, 2.3738614320091838, 9.999999292331042 ], [ 1.3705495030104593, 2.3738614320091838, 9.999999292331042 ], [ 2.741099106020912, 0, 9.999999292331042 ], [ 2.741099106020912, 1.5825742880061222, 12.23809733394778 ], [ 1.3705495030104593, 3.956435720015306, 12.23809733394778 ], [ -1.3705495030104593, 3.956435720015306, 12.23809733394778 ], [ 0, 1.5825742880061222, 12.23809733394778 ], [ -0.000003299999766469244, 3.161204876291328, 14.367057383287875 ], [ 1.3671338032521778, 0.7932566438636858, 14.367052183288244 ], [ 4.11506490878961, 0.7932602438634311, 14.367054583288073 ], [ 2.7411008060207913, 3.165146676012379, 14.360063483782811 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Tc9", "chemical_formula_reduced": "OsTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAzMg==", "lattice_vectors": [ [ 5.4821986120417945, 0, 0 ], [ -2.7410988060209327, 4.747722664018381, 0 ], [ 0, 0, 24.47619426789559 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os" ], "system_name": "star" } ]
[ -29617.45544512585 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999143520801 ], [ -1.3705494030104663, 2.3738613320091906, 9.999999143520801 ], [ 1.370549903010431, 2.3738613320091906, 9.999999143520801 ], [ 4.999999645427522e-7, 4.747722664018381, 9.999999143520801 ], [ 2.741099475428651, 1.5825742197568862, 12.238097133947795 ], [ 1.3705500724181845, 3.9564355517660768, 12.238097133947795 ], [ -1.3705492336027125, 3.9564355517660768, 12.238097133947795 ], [ 1.6940775393603502e-7, 1.5825742197568862, 12.238097133947795 ], [ -0.0009748416651393921, 3.2028725144397163, 14.38175468336369 ], [ 1.400596692023102, 0.7739767065194962, 14.387814744302478 ], [ 4.078457748764786, 0.7732846262390395, 14.381797663560823 ], [ 2.740589921012176, 3.165512314474188, 14.359633515079668 ], [ 0.0010548484213666054, 1.5819962462429367, 15.442886602414545 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HOs3Tc9", "chemical_formula_reduced": "HOs3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0ODI4OQ==", "lattice_vectors": [ [ 5.4821986120417945, 0, 0 ], [ -2.7410988060209327, 4.747722664018381, 0 ], [ 0, 0, 24.47619426789559 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "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", "Os", "Tc", "Tc", "Tc", "Os", "Tc", "Tc", "Tc", "Os", "H" ], "system_name": "Hstar" } ]
[ -29634.447530242116 ]
[]
[]
[]
[]
1,119
-0.533218
-29,617.455445
-16.458868
-29,634.44753
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.120027
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.951412261904602, 1.951412261904602 ], [ 1.951412261904602, 0, 1.951412261904602 ], [ 1.951412261904602, 1.951412261904602, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuRu3", "chemical_formula_reduced": "AuRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA4OA==", "lattice_vectors": [ [ 3.9028247238091898, 0, 0 ], [ 0, 3.9028247238091898, 0 ], [ 0, 0, 3.9028247238091898 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Au" ], "system_name": "bulk" } ]
[ -9551.957281132802 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3798568023518105, 2.3899821308683715, 9.999999292331042 ], [ 1.3798568023518105, 2.3899821308683715, 9.999999292331042 ], [ 2.7597137047036138, 0, 9.999999292331042 ], [ 2.7597137047036138, 1.5933214872455763, 12.253296132872208 ], [ 1.3798568023518105, 3.9833036181139483, 12.253296132872208 ], [ -1.3798568023518105, 3.9833036181139483, 12.253296132872208 ], [ 0, 1.5933214872455763, 12.253296132872208 ], [ -0.000015199998924343184, 3.297583966640203, 14.42032417951835 ], [ 1.4759140955541337, 0.7412306475454044, 14.420313979519072 ], [ 4.0435142138530304, 0.7412494475440738, 14.42032557951825 ], [ 2.759691404705192, 3.1866887744879113, 14.623620965131666 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Ru9", "chemical_formula_reduced": "AuRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTA2Mw==", "lattice_vectors": [ [ 5.519427609407214, 0, 0 ], [ -2.759713804703607, 4.779964661736715, 0 ], [ 0, 0, 24.506592265744416 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Au", "Ru", "Ru", "Ru", "Au", "Ru", "Ru", "Ru", "Au" ], "system_name": "star" } ]
[ -28650.447011707427 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999325727588 ], [ -1.3798569023518035, 2.3899823308683574, 9.999999325727588 ], [ 1.3798569023518035, 2.3899823308683574, 9.999999325727588 ], [ 2.759713804703607, 0, 9.999999325727588 ], [ 2.7597138074633207, 1.5933215523189168, 12.253296132872208 ], [ 1.3798569051115175, 3.9833038831872742, 12.253296132872208 ], [ -1.3798568995920897, 3.9833038831872742, 12.253296132872208 ], [ 2.759713679800768e-9, 1.5933215523189168, 12.253296132872208 ], [ -0.10952843770605991, 3.216745151973495, 14.499211480906611 ], [ 1.433584992176285, 0.724738691329199, 14.413980812383121 ], [ 3.9874782043230095, 0.7381284908584543, 14.40117427992985 ], [ 2.6488561536032247, 3.183623548381403, 14.652975962004495 ], [ -1.26054778226849, 3.1934175716942206, 15.768654724746812 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAu3Ru9", "chemical_formula_reduced": "Au3HRu9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Ru" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1NDA3OQ==", "lattice_vectors": [ [ 5.519427609407214, 0, 0 ], [ -2.759713804703607, 4.779964661736715, 0 ], [ 0, 0, 24.506592265744416 ] ], "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": [ "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", "Au", "Ru", "Ru", "Ru", "Au", "Ru", "Ru", "Ru", "Au", "H" ], "system_name": "Hstar" } ]
[ -28666.785852179208 ]
[]
[]
[]
[]
1,130
0.120027
-28,650.447012
-16.458868
-28,666.785852
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.340182
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9329408632117657, 1.9329408632117657 ], [ 1.9329408632117657, 0, 1.9329408632117657 ], [ 1.9329408632117657, 1.9329408632117657, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "RuTc3", "chemical_formula_reduced": "RuTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzAwMQ==", "lattice_vectors": [ [ 3.8658817264235315, 0, 0 ], [ 0, 3.8658817264235315, 0 ], [ 0, 0, 3.8658817264235315 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ru" ], "system_name": "bulk" } ]
[ -9811.530635300538 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.366795603276111, 2.3673594324693097, 9.999999292331042 ], [ 1.366795603276111, 2.3673594324693097, 9.999999292331042 ], [ 2.733591206552222, 0, 9.999999292331042 ], [ 2.733591206552222, 1.5782395883128755, 12.231967134381595 ], [ 1.366795603276111, 3.9455990207821854, 12.231967134381595 ], [ -1.366795603276111, 3.9455990207821854, 12.231967134381595 ], [ 0, 1.5782395883128755, 12.231967134381595 ], [ -0.000002699999808929381, 3.158765276463971, 14.345505484813037 ], [ 1.3687672031365872, 0.7879799442371015, 14.345503584813171 ], [ 4.098410109968218, 0.7879812442370094, 14.345504384813115 ], [ 2.733590506552272, 3.1564801766256805, 14.37740538255558 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ru3Tc9", "chemical_formula_reduced": "RuTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODkxMQ==", "lattice_vectors": [ [ 5.4671826131044305, 0, 0 ], [ -2.7335908065522507, 4.734718664938634, 0 ], [ 0, 0, 24.46393426876319 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ru", "Tc", "Tc", "Tc", "Ru", "Tc", "Tc", "Tc", "Ru" ], "system_name": "star" } ]
[ -29426.6249479537 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999284061154 ], [ -1.3667954032761254, 2.367359332469317, 9.999999284061154 ], [ 1.36679590327609, 2.367359332469317, 9.999999284061154 ], [ 2.7335913065522153, 0, 9.999999284061154 ], [ 2.733591475952461, 1.5782395534013052, 12.231967134381595 ], [ 1.3667960726763355, 3.945598885870622, 12.231967134381595 ], [ -1.3667952338758795, 3.945598885870622, 12.231967134381595 ], [ 1.694002459418087e-7, 1.5782395534013052, 12.231967134381595 ], [ 0.05018108188766557, 3.127940717887096, 14.3828112820783 ], [ 1.3660013263468627, 0.7768760286016951, 14.337802095459812 ], [ 4.090630837975941, 0.775757669114162, 14.346887976183298 ], [ 2.7220021186321626, 3.140704018501954, 14.404897884606628 ], [ -1.3735360181661198, 3.1208713946734123, 15.572055137207133 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRu3Tc9", "chemical_formula_reduced": "HRu3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzOTk5MQ==", "lattice_vectors": [ [ 5.4671826131044305, 0, 0 ], [ -2.7335908065522507, 4.734718664938634, 0 ], [ 0, 0, 24.46393426876319 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ru", "Tc", "Tc", "Tc", "Ru", "Tc", "Tc", "Tc", "Ru", "H" ], "system_name": "Hstar" } ]
[ -29443.423997417627 ]
[]
[]
[]
[]
1,146
-0.340182
-29,426.624948
-16.458868
-29,443.423997
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.341547
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9458791622961624, 1.9458791622961624 ], [ 1.9458791622961624, 0, 1.9458791622961624 ], [ 1.9458791622961624, 1.9458791622961624, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "ReTc3", "chemical_formula_reduced": "ReTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Re", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyMA==", "lattice_vectors": [ [ 3.891758724592296, 0, 0 ], [ 0, 3.891758724592296, 0 ], [ 0, 0, 3.891758724592296 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re" ], "system_name": "bulk" } ]
[ -9771.406087180718 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3759443026286862, 2.383205531347931, 9.999999292331042 ], [ 1.3759443026286862, 2.383205531347931, 9.999999292331042 ], [ 2.751888705257365, 0, 9.999999292331042 ], [ 2.751888705257365, 1.5888036875652871, 12.246907033324344 ], [ 1.3759443026286862, 3.9720092189132177, 12.246907033324344 ], [ -1.3759443026286862, 3.9720092189132177, 12.246907033324344 ], [ 0, 1.5888036875652871, 12.246907033324344 ], [ 0.000006499999540015177, 3.1730925754500725, 14.388015881804707 ], [ 1.3720292029057455, 0.7966615436227316, 14.388011781804998 ], [ 4.131747907609006, 0.7966657436224344, 14.388012081804977 ], [ 2.7518892052573296, 3.1776096751304115, 14.345780784793554 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re3Tc9", "chemical_formula_reduced": "ReTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg5NQ==", "lattice_vectors": [ [ 5.503777610514716, 0, 0 ], [ -2.751888805257358, 4.766410662695889, 0 ], [ 0, 0, 24.493814266648673 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Tc", "Tc", "Tc", "Re", "Tc", "Tc", "Tc", "Re" ], "system_name": "star" } ]
[ -29305.898193166704 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999413408153 ], [ -1.375944402628679, 2.3832053313479444, 9.999999413408153 ], [ 1.375944402628679, 2.3832053313479444, 9.999999413408153 ], [ 2.751888805257358, 0, 9.999999413408153 ], [ 2.7518888080092463, 1.5888035526431594, 12.246907133324337 ], [ 1.3759444053805678, 3.972008883991104, 12.246907133324337 ], [ -1.37594439987679, 3.972008883991104, 12.246907133324337 ], [ 2.7518887169009076e-9, 1.5888035526431594, 12.246907133324337 ], [ -0.013717747407109293, 3.2014111035066373, 14.419867709549923 ], [ 1.371110682423356, 0.7971882748087143, 14.374162570547941 ], [ 4.100340583860221, 0.7943652251014128, 14.419873588065347 ], [ 2.723276203766134, 3.1941190433299393, 14.342567485155293 ], [ -0.7179089263901002, 2.0032765391276857, 15.638676502818178 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRe3Tc9", "chemical_formula_reduced": "HRe3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzOTI2Mw==", "lattice_vectors": [ [ 5.503777610514716, 0, 0 ], [ -2.751888805257358, 4.766410662695889, 0 ], [ 0, 0, 24.493814266648673 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Tc", "Tc", "Tc", "Re", "Tc", "Tc", "Tc", "Re", "H" ], "system_name": "Hstar" } ]
[ -29322.698608097875 ]
[]
[]
[]
[]
1,149
-0.341547
-29,305.898193
-16.458868
-29,322.698608
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.133539
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9329408632117657, 1.9329408632117657 ], [ 1.9329408632117657, 0, 1.9329408632117657 ], [ 1.9329408632117657, 1.9329408632117657, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "RuTc3", "chemical_formula_reduced": "RuTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzAwMQ==", "lattice_vectors": [ [ 3.8658817264235315, 0, 0 ], [ 0, 3.8658817264235315, 0 ], [ 0, 0, 3.8658817264235315 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ru" ], "system_name": "bulk" } ]
[ -9811.530635300538 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.366795603276111, 2.3673594324693097, 9.999999292331042 ], [ 1.366795603276111, 2.3673594324693097, 9.999999292331042 ], [ 2.733591206552222, 0, 9.999999292331042 ], [ 2.733591206552222, 1.5782395883128755, 12.231967134381595 ], [ 1.366795603276111, 3.9455990207821854, 12.231967134381595 ], [ -1.366795603276111, 3.9455990207821854, 12.231967134381595 ], [ 0, 1.5782395883128755, 12.231967134381595 ], [ -0.000002699999808929381, 3.158765276463971, 14.345505484813037 ], [ 1.3687672031365872, 0.7879799442371015, 14.345503584813171 ], [ 4.098410109968218, 0.7879812442370094, 14.345504384813115 ], [ 2.733590506552272, 3.1564801766256805, 14.37740538255558 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ru3Tc9", "chemical_formula_reduced": "RuTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODkxMQ==", "lattice_vectors": [ [ 5.4671826131044305, 0, 0 ], [ -2.7335908065522507, 4.734718664938634, 0 ], [ 0, 0, 24.46393426876319 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ru", "Tc", "Tc", "Tc", "Ru", "Tc", "Tc", "Tc", "Ru" ], "system_name": "star" } ]
[ -29426.6249479537 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.366795603276111, 2.3673594324693097, 9.999999292331042 ], [ 1.366795603276111, 2.3673594324693097, 9.999999292331042 ], [ 2.733591206552222, 0, 9.999999292331042 ], [ 2.733591206552222, 1.5782395883128755, 12.231967134381595 ], [ 1.366795603276111, 3.9455990207821854, 12.231967134381595 ], [ -1.366795603276111, 3.9455990207821854, 12.231967134381595 ], [ 0, 1.5782395883128755, 12.231967134381595 ], [ 0.00008589999392112365, 3.162979876165717, 14.334961185559223 ], [ 1.372174702895449, 0.7856721444004173, 14.334926085561708 ], [ 4.09503831020683, 0.7857155443973459, 14.334932285561269 ], [ 2.7335140065576855, 3.156853476599263, 14.442638177939257 ], [ 2.733574406553411, 3.15643807662866, 16.097331260841756 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRu3Tc9", "chemical_formula_reduced": "HRu3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTY3Mw==", "lattice_vectors": [ [ 5.4671826131044305, 0, 0 ], [ -2.7335908065522507, 4.734718664938634, 0 ], [ 0, 0, 24.46393426876319 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ru", "Tc", "Tc", "Tc", "Ru", "Tc", "Tc", "Tc", "Ru", "H" ], "system_name": "Hstar" } ]
[ -29442.950277020995 ]
[]
[]
[]
[]
1,150
0.133539
-29,426.624948
-16.458868
-29,442.950277
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.401869
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9458791622961624, 1.9458791622961624 ], [ 1.9458791622961624, 0, 1.9458791622961624 ], [ 1.9458791622961624, 1.9458791622961624, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "ReTc3", "chemical_formula_reduced": "ReTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Re", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyMA==", "lattice_vectors": [ [ 3.891758724592296, 0, 0 ], [ 0, 3.891758724592296, 0 ], [ 0, 0, 3.891758724592296 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re" ], "system_name": "bulk" } ]
[ -9771.406087180718 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3759443026286862, 2.383205531347931, 9.999999292331042 ], [ 1.3759443026286862, 2.383205531347931, 9.999999292331042 ], [ 2.751888705257365, 0, 9.999999292331042 ], [ 2.751888705257365, 1.5888036875652871, 12.246907033324344 ], [ 1.3759443026286862, 3.9720092189132177, 12.246907033324344 ], [ -1.3759443026286862, 3.9720092189132177, 12.246907033324344 ], [ 0, 1.5888036875652871, 12.246907033324344 ], [ 0.000006499999540015177, 3.1730925754500725, 14.388015881804707 ], [ 1.3720292029057455, 0.7966615436227316, 14.388011781804998 ], [ 4.131747907609006, 0.7966657436224344, 14.388012081804977 ], [ 2.7518892052573296, 3.1776096751304115, 14.345780784793554 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re3Tc9", "chemical_formula_reduced": "ReTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg5NQ==", "lattice_vectors": [ [ 5.503777610514716, 0, 0 ], [ -2.751888805257358, 4.766410662695889, 0 ], [ 0, 0, 24.493814266648673 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Tc", "Tc", "Tc", "Re", "Tc", "Tc", "Tc", "Re" ], "system_name": "star" } ]
[ -29305.898193166704 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999413408153 ], [ -1.375944402628679, 2.3832053313479444, 9.999999413408153 ], [ 1.375944402628679, 2.3832053313479444, 9.999999413408153 ], [ 2.751888805257358, 0, 9.999999413408153 ], [ 2.7518888080092463, 1.5888035526431594, 12.246907133324337 ], [ 1.3759444053805678, 3.972008883991104, 12.246907133324337 ], [ -1.37594439987679, 3.972008883991104, 12.246907133324337 ], [ 2.7518887169009076e-9, 1.5888035526431594, 12.246907133324337 ], [ 0.018065998652629922, 3.154618644696798, 14.41510878188224 ], [ 1.3790721829334016, 0.8024273322855444, 14.371267818096467 ], [ 4.145386540661803, 0.7708824781933491, 14.389245249027988 ], [ 2.7275726974870054, 3.140959660820977, 14.386888380737808 ], [ -1.4134891398417833, 3.13554484195096, 15.623482450964662 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRe3Tc9", "chemical_formula_reduced": "HRe3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzOTI2NQ==", "lattice_vectors": [ [ 5.503777610514716, 0, 0 ], [ -2.751888805257358, 4.766410662695889, 0 ], [ 0, 0, 24.493814266648673 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Tc", "Tc", "Tc", "Re", "Tc", "Tc", "Tc", "Re", "H" ], "system_name": "Hstar" } ]
[ -29322.758929341227 ]
[]
[]
[]
[]
1,152
-0.401869
-29,305.898193
-16.458868
-29,322.758929
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.134184
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.013226857530175, 2.013226857530175 ], [ 2.013226857530175, 0, 2.013226857530175 ], [ 2.013226857530175, 2.013226857530175, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re3Sn", "chemical_formula_reduced": "Re3Sn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Re", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTA1Ng==", "lattice_vectors": [ [ 4.02645371506035, 0, 0 ], [ 0, 4.02645371506035, 0 ], [ 0, 0, 4.02645371506035 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn" ], "system_name": "bulk" } ]
[ -10029.151073227786 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4235663992586178, 2.465689225510815, 9.999999292331042 ], [ 1.4235663992586178, 2.465689225510815, 9.999999292331042 ], [ 2.847132698517243, 0, 9.999999292331042 ], [ 2.847132698517243, 1.6437928836738722, 12.324673427821057 ], [ 1.4235663992586178, 4.109482109184687, 12.324673427821057 ], [ -1.4235663992586178, 4.109482109184687, 12.324673427821057 ], [ 0, 1.6437928836738722, 12.324673427821057 ], [ -0.00002169999846435836, 3.4406874565132117, 14.46962587602942 ], [ 1.5561872898734483, 0.7453086472568169, 14.469638476028528 ], [ 4.138077807161059, 0.7453285472554086, 14.469603576031 ], [ 2.8470997985195714, 3.287600267346718, 15.07515883317773 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re9Sn3", "chemical_formula_reduced": "Re3Sn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTE1NA==", "lattice_vectors": [ [ 5.694265597034471, 0, 0 ], [ -2.8471327985172357, 4.931378651021616, 0 ], [ 0, 0, 24.649347255642088 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn" ], "system_name": "star" } ]
[ -30083.083984648594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999456088696 ], [ -1.4235663992586178, 2.465689325510808, 9.999999456088696 ], [ 1.4235663992586178, 2.465689325510808, 9.999999456088696 ], [ 2.8471327985172357, 0, 9.999999456088696 ], [ 2.8471328013643684, 1.6437928820300791, 12.324673627821044 ], [ 1.4235664021057506, 4.1094822075408866, 12.324673627821044 ], [ -1.423566396411485, 4.1094822075408866, 12.324673627821044 ], [ 2.8471327517820555e-9, 1.6437928820300791, 12.324673627821044 ], [ -0.34281656950738415, 3.281124484359201, 14.52555047080553 ], [ 1.2363103042721713, 0.5343608372872196, 14.530381841465026 ], [ 4.109996388586538, 0.7207292992198361, 14.429520040156818 ], [ 2.486642919793539, 3.074098107404056, 15.034939436673138 ], [ -0.13946222479295978, 4.852542155284436, 15.5741448938642 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRe9Sn3", "chemical_formula_reduced": "HRe9Sn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re", "Sn" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MTg1MA==", "lattice_vectors": [ [ 5.694265597034471, 0, 0 ], [ -2.8471327985172357, 4.931378651021616, 0 ], [ 0, 0, 24.649347255642088 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "Re", "Re", "Re", "Sn", "H" ], "system_name": "Hstar" } ]
[ -30099.6770359093 ]
[]
[]
[]
[]
1,155
-0.134184
-30,083.083985
-16.458868
-30,099.677036
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.575581
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9458791622961624, 1.9458791622961624 ], [ 1.9458791622961624, 0, 1.9458791622961624 ], [ 1.9458791622961624, 1.9458791622961624, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "ReTc3", "chemical_formula_reduced": "ReTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Re", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyMA==", "lattice_vectors": [ [ 3.891758724592296, 0, 0 ], [ 0, 3.891758724592296, 0 ], [ 0, 0, 3.891758724592296 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re" ], "system_name": "bulk" } ]
[ -9771.406087180718 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3759443026286862, 2.383205531347931, 9.999999292331042 ], [ 1.3759443026286862, 2.383205531347931, 9.999999292331042 ], [ 2.751888705257365, 0, 9.999999292331042 ], [ 2.751888705257365, 1.5888036875652871, 12.246907033324344 ], [ 1.3759443026286862, 3.9720092189132177, 12.246907033324344 ], [ -1.3759443026286862, 3.9720092189132177, 12.246907033324344 ], [ 0, 1.5888036875652871, 12.246907033324344 ], [ 0.000006499999540015177, 3.1730925754500725, 14.388015881804707 ], [ 1.3720292029057455, 0.7966615436227316, 14.388011781804998 ], [ 4.131747907609006, 0.7966657436224344, 14.388012081804977 ], [ 2.7518892052573296, 3.1776096751304115, 14.345780784793554 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re3Tc9", "chemical_formula_reduced": "ReTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg5NQ==", "lattice_vectors": [ [ 5.503777610514716, 0, 0 ], [ -2.751888805257358, 4.766410662695889, 0 ], [ 0, 0, 24.493814266648673 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Tc", "Tc", "Tc", "Re", "Tc", "Tc", "Tc", "Re" ], "system_name": "star" } ]
[ -29305.898193166704 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999413408153 ], [ -1.375944402628679, 2.3832053313479444, 9.999999413408153 ], [ 1.375944402628679, 2.3832053313479444, 9.999999413408153 ], [ 2.751888805257358, 0, 9.999999413408153 ], [ 2.7518888080092463, 1.5888035526431594, 12.246907133324337 ], [ 1.3759444053805678, 3.972008883991104, 12.246907133324337 ], [ -1.37594439987679, 3.972008883991104, 12.246907133324337 ], [ 2.7518887169009076e-9, 1.5888035526431594, 12.246907133324337 ], [ -0.0037440190205502155, 3.1424754985719807, 14.414403090599405 ], [ 1.3435809078986691, 0.8086886895213096, 14.414408797658128 ], [ 4.146507434506182, 0.805174019327619, 14.419275816528168 ], [ 2.754359219868058, 3.1789772004984895, 14.327884055847793 ], [ -0.008418553466043921, 4.761581931213778, 15.43888714665642 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRe3Tc9", "chemical_formula_reduced": "HRe3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzOTI2Nw==", "lattice_vectors": [ [ 5.503777610514716, 0, 0 ], [ -2.751888805257358, 4.766410662695889, 0 ], [ 0, 0, 24.493814266648673 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "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", "Re", "Tc", "Tc", "Tc", "Re", "Tc", "Tc", "Tc", "Re", "H" ], "system_name": "Hstar" } ]
[ -29322.932641781717 ]
[]
[]
[]
[]
1,158
-0.575581
-29,305.898193
-16.458868
-29,322.932642
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.260514
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0882376522218933, 2.0882376522218933 ], [ 2.0882376522218933, 0, 2.0882376522218933 ], [ 2.0882376522218933, 2.0882376522218933, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "LaTc3", "chemical_formula_reduced": "LaTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "La", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEwMA==", "lattice_vectors": [ [ 4.176475704443758, 0, 0 ], [ 0, 4.176475704443758, 0 ], [ 0, 0, 4.176475704443758 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "La" ], "system_name": "bulk" } ]
[ -8568.646960710063 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4766069955050993, 2.557558319009524, 9.999999292331042 ], [ 1.4766069955050993, 2.557558319009524, 9.999999292331042 ], [ 2.9532139910101987, 0, 9.999999292331042 ], [ 2.9532139910101987, 1.7050388793396827, 12.411288421691584 ], [ 1.4766069955050993, 4.2625972983492, 12.411288421691584 ], [ -1.4766069955050993, 4.2625972983492, 12.411288421691584 ], [ 0, 1.7050388793396827, 12.411288421691584 ], [ 0.00002119999849974181, 3.6110005444606825, 14.375704782675927 ], [ 1.6506364831895717, 0.7521032467759842, 14.375774082671022 ], [ 4.255818598828908, 0.7520870467771306, 14.375832982666854 ], [ 2.953241791008231, 3.4101204586763436, 15.371097412235075 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "La3Tc9", "chemical_formula_reduced": "LaTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "La", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTA4Nw==", "lattice_vectors": [ [ 5.9064275820204255, 0, 0 ], [ -2.9532137910102128, 5.115116638019048, 0 ], [ 0, 0, 24.82257724338314 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "La", "Tc", "Tc", "Tc", "La", "Tc", "Tc", "Tc", "La" ], "system_name": "star" } ]
[ -25703.573361935585 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999944001456 ], [ -1.4766068955051064, 2.557558319009524, 9.99999944001456 ], [ 1.4766068955051064, 2.557558319009524, 9.99999944001456 ], [ 2.9532137910102128, 0, 9.99999944001456 ], [ 2.9532137939634264, 1.7050388776346437, 12.41128862169157 ], [ 1.47660689845832, 4.262597196644168, 12.41128862169157 ], [ -1.4766068925518925, 4.262597196644168, 12.41128862169157 ], [ 2.953213784628872e-9, 1.7050388776346437, 12.41128862169157 ], [ -0.2315801310853458, 3.466267654250742, 14.469338504439094 ], [ 1.4096781257162418, 0.6244149786073641, 14.47013501129768 ], [ 4.127617947176307, 0.6783869016331734, 14.246405150990709 ], [ 2.647337989065417, 3.2336762418590546, 15.35301833233633 ], [ -0.9551467201204549, 4.56362689010241, 15.784081325794116 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HLa3Tc9", "chemical_formula_reduced": "HLa3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "La", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNjMwMQ==", "lattice_vectors": [ [ 5.9064275820204255, 0, 0 ], [ -2.9532137910102128, 5.115116638019048, 0 ], [ 0, 0, 24.82257724338314 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "La", "Tc", "Tc", "Tc", "La", "Tc", "Tc", "Tc", "La", "H" ], "system_name": "Hstar" } ]
[ -25720.29274367857 ]
[]
[]
[]
[]
1,159
-0.260514
-25,703.573362
-16.458868
-25,720.292744
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.75906
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.006802057984838, 2.006802057984838 ], [ 2.006802057984838, 0, 2.006802057984838 ], [ 2.006802057984838, 2.006802057984838, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "HfTc3", "chemical_formula_reduced": "HfTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hf", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ1MA==", "lattice_vectors": [ [ 4.013603715969704, 0, 0 ], [ 0, 4.013603715969704, 0 ], [ 0, 0, 4.013603715969704 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hf" ], "system_name": "bulk" } ]
[ -9341.23542344632 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4190232995801189, 2.4578205260676587, 9.999999292331042 ], [ 1.4190232995801189, 2.4578205260676587, 9.999999292331042 ], [ 2.838046699160231, 0, 9.999999292331042 ], [ 2.838046699160231, 1.6385469840451081, 12.317254728346056 ], [ 1.4190232995801189, 4.096367510112767, 12.317254728346056 ], [ -1.4190232995801189, 4.096367510112767, 12.317254728346056 ], [ 0, 1.6385469840451081, 12.317254728346056 ], [ 9.999999292331041e-8, 3.3610176621511965, 14.473034275788219 ], [ 1.4917793944313955, 0.7772697449950291, 14.473031675788402 ], [ 4.184357803885966, 0.7772925449934156, 14.473025875788814 ], [ 2.83801999916212, 3.277083468090959, 14.776350954323437 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Hf3Tc9", "chemical_formula_reduced": "HfTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hf", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc1NA==", "lattice_vectors": [ [ 5.676093598320447, 0, 0 ], [ -2.8380467991602236, 4.9156406521353455, 0 ], [ 0, 0, 24.634509256692127 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hf", "Tc", "Tc", "Tc", "Hf", "Tc", "Tc", "Tc", "Hf" ], "system_name": "star" } ]
[ -28016.63464406449 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999242524959 ], [ -1.4190233995801118, 2.4578203260676728, 9.999999242524959 ], [ 1.4190233995801118, 2.4578203260676728, 9.999999242524959 ], [ 2.8380467991602236, 0, 9.999999242524959 ], [ 2.8380468019982703, 1.6385468824065683, 12.317254628346063 ], [ 1.4190234024181585, 4.096367208474241, 12.317254628346063 ], [ -1.419023396742065, 4.096367208474241, 12.317254628346063 ], [ 2.8380467975708257e-9, 1.6385468824065683, 12.317254628346063 ], [ -0.31323473991731143, 3.3768051021995795, 14.610662774557303 ], [ 1.5643707934627813, 0.7362259216284933, 14.553548083632318 ], [ 4.01445760836051, 1.0414376908778091, 14.611050423194964 ], [ 2.4673900995894815, 3.4918659895925357, 14.643177641614626 ], [ -1.0921174277993024, 2.2695165453427597, 15.850927913198285 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HHf3Tc9", "chemical_formula_reduced": "HHf3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hf", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzOTk1OQ==", "lattice_vectors": [ [ 5.676093598320447, 0, 0 ], [ -2.8380467991602236, 4.9156406521353455, 0 ], [ 0, 0, 24.634509256692127 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hf", "Tc", "Tc", "Tc", "Hf", "Tc", "Tc", "Tc", "Hf", "H" ], "system_name": "Hstar" } ]
[ -28033.85257210201 ]
[]
[]
[]
[]
1,160
-0.75906
-28,016.634644
-16.458868
-28,033.852572
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.434549
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.913756564569379, 1.913756564569379 ], [ 1.913756564569379, 0, 1.913756564569379 ], [ 1.913756564569379, 1.913756564569379, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CrTc3", "chemical_formula_reduced": "CrTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzAzOQ==", "lattice_vectors": [ [ 3.8275127291387867, 0, 0 ], [ 0, 3.8275127291387867, 0 ], [ 0, 0, 3.8275127291387867 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr" ], "system_name": "bulk" } ]
[ -9554.769605410918 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3532302042360924, 2.3438634341320492, 9.999999292331042 ], [ 1.3532302042360924, 2.3438634341320492, 9.999999292331042 ], [ 2.706460408472185, 0, 9.999999292331042 ], [ 2.706460408472185, 1.5625756894213614, 12.209814935949238 ], [ 1.3532302042360924, 3.90643912355341, 12.209814935949238 ], [ -1.3532302042360924, 3.90643912355341, 12.209814935949238 ], [ 0, 1.5625756894213614, 12.209814935949238 ], [ 0.000004499999681548969, 3.108715880005812, 14.326693786144283 ], [ 1.3389775052447117, 0.7895164441283681, 14.32668448614494 ], [ 4.0739542116988865, 0.7895161441283893, 14.326682586145076 ], [ 2.7064596084722417, 3.1251404788434938, 14.253083191353475 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Tc9", "chemical_formula_reduced": "CrTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODk3Nw==", "lattice_vectors": [ [ 5.412920616944383, 0, 0 ], [ -2.7064608084721566, 4.687726668264112, 0 ], [ 0, 0, 24.41963027189845 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr" ], "system_name": "star" } ]
[ -28656.66602518786 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999424027385 ], [ -1.3532304042360783, 2.343863334132056, 9.999999424027385 ], [ 1.3532299042361133, 2.343863334132056, 9.999999424027385 ], [ 2.7064603084721917, 0, 9.999999424027385 ], [ 2.706460144511997, 1.5625755545254618, 12.209815135949224 ], [ 1.3532297402759186, 3.906438888657518, 12.209815135949224 ], [ -1.353230568196273, 3.906438888657518, 12.209815135949224 ], [ -1.6396019464348655e-7, 1.5625755545254618, 12.209815135949224 ], [ 0.0511161937125173, 3.1164319655743125, 14.358973194444946 ], [ 1.3712402139590356, 0.8299073992882025, 14.358974049132005 ], [ 4.118565205801767, 0.8152766574647767, 14.316882665021241 ], [ 2.711481611654197, 3.1280480585037376, 14.234753074893346 ], [ -0.670499325260566, 4.300608696607753, 15.580380122418834 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr3Tc9", "chemical_formula_reduced": "Cr3HTc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Tc" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNDEyMQ==", "lattice_vectors": [ [ 5.412920616944383, 0, 0 ], [ -2.7064608084721566, 4.687726668264112, 0 ], [ 0, 0, 24.41963027189845 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "H" ], "system_name": "Hstar" } ]
[ -28673.559442234404 ]
[]
[]
[]
[]
1,161
-0.434549
-28,656.666025
-16.458868
-28,673.559442
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.685947
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.006802057984838, 2.006802057984838 ], [ 2.006802057984838, 0, 2.006802057984838 ], [ 2.006802057984838, 2.006802057984838, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "HfTc3", "chemical_formula_reduced": "HfTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hf", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ1MA==", "lattice_vectors": [ [ 4.013603715969704, 0, 0 ], [ 0, 4.013603715969704, 0 ], [ 0, 0, 4.013603715969704 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hf" ], "system_name": "bulk" } ]
[ -9341.23542344632 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4190232995801189, 2.4578205260676587, 9.999999292331042 ], [ 1.4190232995801189, 2.4578205260676587, 9.999999292331042 ], [ 2.838046699160231, 0, 9.999999292331042 ], [ 2.838046699160231, 1.6385469840451081, 12.317254728346056 ], [ 1.4190232995801189, 4.096367510112767, 12.317254728346056 ], [ -1.4190232995801189, 4.096367510112767, 12.317254728346056 ], [ 0, 1.6385469840451081, 12.317254728346056 ], [ 9.999999292331041e-8, 3.3610176621511965, 14.473034275788219 ], [ 1.4917793944313955, 0.7772697449950291, 14.473031675788402 ], [ 4.184357803885966, 0.7772925449934156, 14.473025875788814 ], [ 2.83801999916212, 3.277083468090959, 14.776350954323437 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Hf3Tc9", "chemical_formula_reduced": "HfTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hf", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc1NA==", "lattice_vectors": [ [ 5.676093598320447, 0, 0 ], [ -2.8380467991602236, 4.9156406521353455, 0 ], [ 0, 0, 24.634509256692127 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hf", "Tc", "Tc", "Tc", "Hf", "Tc", "Tc", "Tc", "Hf" ], "system_name": "star" } ]
[ -28016.63464406449 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999242524959 ], [ -1.4190233995801118, 2.4578203260676728, 9.999999242524959 ], [ 1.4190233995801118, 2.4578203260676728, 9.999999242524959 ], [ 2.8380467991602236, 0, 9.999999242524959 ], [ 2.8380468019982703, 1.6385468824065683, 12.317254628346063 ], [ 1.4190234024181585, 4.096367208474241, 12.317254628346063 ], [ -1.419023396742065, 4.096367208474241, 12.317254628346063 ], [ 2.8380467975708257e-9, 1.6385468824065683, 12.317254628346063 ], [ 0.20060619710382754, 3.222448308157576, 14.646072097914251 ], [ 1.4719753078127593, 1.0203766039255322, 14.646063549739539 ], [ 4.041373547710154, 0.6947952259788341, 14.449244635328132 ], [ 3.0588504728347923, 3.4046160716194924, 14.646688354797817 ], [ -1.052212284640747, 4.3081970880597735, 15.703371292079236 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HHf3Tc9", "chemical_formula_reduced": "HHf3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hf", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzOTk2Mw==", "lattice_vectors": [ [ 5.676093598320447, 0, 0 ], [ -2.8380467991602236, 4.9156406521353455, 0 ], [ 0, 0, 24.634509256692127 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hf", "Tc", "Tc", "Tc", "Hf", "Tc", "Tc", "Tc", "Hf", "H" ], "system_name": "Hstar" } ]
[ -28033.779458242872 ]
[]
[]
[]
[]
1,164
-0.685947
-28,016.634644
-16.458868
-28,033.779458
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.43596
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.913756564569379, 1.913756564569379 ], [ 1.913756564569379, 0, 1.913756564569379 ], [ 1.913756564569379, 1.913756564569379, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CrTc3", "chemical_formula_reduced": "CrTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzAzOQ==", "lattice_vectors": [ [ 3.8275127291387867, 0, 0 ], [ 0, 3.8275127291387867, 0 ], [ 0, 0, 3.8275127291387867 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr" ], "system_name": "bulk" } ]
[ -9554.769605410918 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3532302042360924, 2.3438634341320492, 9.999999292331042 ], [ 1.3532302042360924, 2.3438634341320492, 9.999999292331042 ], [ 2.706460408472185, 0, 9.999999292331042 ], [ 2.706460408472185, 1.5625756894213614, 12.209814935949238 ], [ 1.3532302042360924, 3.90643912355341, 12.209814935949238 ], [ -1.3532302042360924, 3.90643912355341, 12.209814935949238 ], [ 0, 1.5625756894213614, 12.209814935949238 ], [ 0.000004499999681548969, 3.108715880005812, 14.326693786144283 ], [ 1.3389775052447117, 0.7895164441283681, 14.32668448614494 ], [ 4.0739542116988865, 0.7895161441283893, 14.326682586145076 ], [ 2.7064596084722417, 3.1251404788434938, 14.253083191353475 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Tc9", "chemical_formula_reduced": "CrTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODk3Nw==", "lattice_vectors": [ [ 5.412920616944383, 0, 0 ], [ -2.7064608084721566, 4.687726668264112, 0 ], [ 0, 0, 24.41963027189845 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr" ], "system_name": "star" } ]
[ -28656.66602518786 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999424027385 ], [ -1.3532304042360783, 2.343863334132056, 9.999999424027385 ], [ 1.3532299042361133, 2.343863334132056, 9.999999424027385 ], [ 2.7064603084721917, 0, 9.999999424027385 ], [ 2.706460144511997, 1.5625755545254618, 12.209815135949224 ], [ 1.3532297402759186, 3.906438888657518, 12.209815135949224 ], [ -1.353230568196273, 3.906438888657518, 12.209815135949224 ], [ -1.6396019464348655e-7, 1.5625755545254618, 12.209815135949224 ], [ 0.016431148798693007, 3.0616332986762855, 14.351762126464914 ], [ 1.3353412449794646, 0.808325677610168, 14.319786964908369 ], [ 4.051062374532103, 0.7449598480218413, 14.338107352966516 ], [ 2.681731265801979, 3.1065428686512893, 14.254765987525639 ], [ -1.4078907182408975, 3.1068155677747624, 15.476117531778073 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr3Tc9", "chemical_formula_reduced": "Cr3HTc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Tc" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNDExOQ==", "lattice_vectors": [ [ 5.412920616944383, 0, 0 ], [ -2.7064608084721566, 4.687726668264112, 0 ], [ 0, 0, 24.41963027189845 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "H" ], "system_name": "Hstar" } ]
[ -28673.5608530086 ]
[]
[]
[]
[]
1,165
-0.43596
-28,656.666025
-16.458868
-28,673.560853
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.623793
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.913756564569379, 1.913756564569379 ], [ 1.913756564569379, 0, 1.913756564569379 ], [ 1.913756564569379, 1.913756564569379, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CrTc3", "chemical_formula_reduced": "CrTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzAzOQ==", "lattice_vectors": [ [ 3.8275127291387867, 0, 0 ], [ 0, 3.8275127291387867, 0 ], [ 0, 0, 3.8275127291387867 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr" ], "system_name": "bulk" } ]
[ -9554.769605410918 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3532302042360924, 2.3438634341320492, 9.999999292331042 ], [ 1.3532302042360924, 2.3438634341320492, 9.999999292331042 ], [ 2.706460408472185, 0, 9.999999292331042 ], [ 2.706460408472185, 1.5625756894213614, 12.209814935949238 ], [ 1.3532302042360924, 3.90643912355341, 12.209814935949238 ], [ -1.3532302042360924, 3.90643912355341, 12.209814935949238 ], [ 0, 1.5625756894213614, 12.209814935949238 ], [ 0.000004499999681548969, 3.108715880005812, 14.326693786144283 ], [ 1.3389775052447117, 0.7895164441283681, 14.32668448614494 ], [ 4.0739542116988865, 0.7895161441283893, 14.326682586145076 ], [ 2.7064596084722417, 3.1251404788434938, 14.253083191353475 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Tc9", "chemical_formula_reduced": "CrTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODk3Nw==", "lattice_vectors": [ [ 5.412920616944383, 0, 0 ], [ -2.7064608084721566, 4.687726668264112, 0 ], [ 0, 0, 24.41963027189845 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr" ], "system_name": "star" } ]
[ -28656.66602518786 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999424027385 ], [ -1.3532304042360783, 2.343863334132056, 9.999999424027385 ], [ 1.3532299042361133, 2.343863334132056, 9.999999424027385 ], [ 2.7064603084721917, 0, 9.999999424027385 ], [ 2.706460144511997, 1.5625755545254618, 12.209815135949224 ], [ 1.3532297402759186, 3.906438888657518, 12.209815135949224 ], [ -1.353230568196273, 3.906438888657518, 12.209815135949224 ], [ -1.6396019464348655e-7, 1.5625755545254618, 12.209815135949224 ], [ 0.024334853788485322, 3.1454450137709262, 14.356952640977358 ], [ 1.3123515457330182, 0.8049301368611909, 14.297563489665343 ], [ 4.054206474337728, 0.7500942962906845, 14.356980723552171 ], [ 2.6892325124935885, 3.1352082750381842, 14.263041702546264 ], [ -1.4294046247420797, 2.3879149376213276, 15.334872168099054 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr3Tc9", "chemical_formula_reduced": "Cr3HTc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Tc" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNDExNw==", "lattice_vectors": [ [ 5.412920616944383, 0, 0 ], [ -2.7064608084721566, 4.687726668264112, 0 ], [ 0, 0, 24.41963027189845 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "Tc", "Tc", "Tc", "Cr", "H" ], "system_name": "Hstar" } ]
[ -28673.74868584435 ]
[]
[]
[]
[]
1,169
-0.623793
-28,656.666025
-16.458868
-28,673.748686
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.161284
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8174663713835377, 1.8174663713835377, 0 ], [ 1.8174663713835377, 0, 2.0145843574341082 ], [ 0, 1.8174663713835377, 2.0145843574341082 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2Ru2", "chemical_formula_reduced": "CuRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM0Mw==", "lattice_vectors": [ [ 3.6349327427670755, 0, 0 ], [ 0, 3.6349327427670755, 0 ], [ 0, 0, 4.0291687148682165 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -16328.483840848514 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.5702873181087322, 0, 9.999999292331042 ], [ 1.2851436090543698, 2.389558330898363, 9.999999292331042 ], [ -1.2851436090543698, 2.389558330898363, 9.999999292331042 ], [ 2.5702873181087322, 1.3823427021758912, 12.166910838985428 ], [ 0, 1.3823427021758912, 12.166910838985428 ], [ -1.2851436090543698, 3.7719010330742537, 12.166910838985428 ], [ 1.2851436090543698, 3.7719010330742537, 12.166910838985428 ], [ 0.00006229999559122239, 2.625481214202831, 14.363040683572125 ], [ 2.5700586181249165, 2.6254509142049756, 14.363056583571 ], [ 3.8553834271664633, 0.2296148837508663, 14.261781090737951 ], [ 1.2850823090587078, 0.2294097837653806, 14.261866790731887 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6Ru6", "chemical_formula_reduced": "CuRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA2NA==", "lattice_vectors": [ [ 5.1405746362174645, 0, 0 ], [ -2.5702868181087677, 4.779116661796726, 0 ], [ 0, 0, 24.333821277970884 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ru", "Ru", "Cu", "Cu", "Ru", "Ru", "Cu", "Cu", "Ru", "Ru" ], "system_name": "star" } ]
[ -48980.861556520096 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999135821897 ], [ 2.5702873181087322, 0, 9.999999135821897 ], [ 1.2851439090543484, 2.389558330898363, 9.999999135821897 ], [ -1.2851434090543838, 2.389558330898363, 9.999999135821897 ], [ 2.5702874627319594, 1.3823426432593533, 12.166910638985442 ], [ 1.4462322672770256e-7, 1.3823426432593533, 12.166910638985442 ], [ -1.2851432644311576, 3.7719009741577167, 12.166910638985442 ], [ 1.2851440536775751, 3.7719009741577167, 12.166910638985442 ], [ -0.012705891153008464, 2.6320375438515256, 14.373931725764393 ], [ 2.574753259528611, 2.6077505269923575, 14.344642540787556 ], [ 3.8610970997142275, 0.23321674004330115, 14.33308134762782 ], [ 1.2319380901942423, 0.25173646228851276, 14.268041520774918 ], [ 0.6189080481332758, 3.985736517944584, 15.483770230709565 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCu6Ru6", "chemical_formula_reduced": "Cu6HRu6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ru" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1NjI2OQ==", "lattice_vectors": [ [ 5.1405746362174645, 0, 0 ], [ -2.5702868181087677, 4.779116661796726, 0 ], [ 0, 0, 24.333821277970884 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ru", "Ru", "Cu", "Cu", "Ru", "Ru", "Cu", "Cu", "Ru", "Ru", "H" ], "system_name": "Hstar" } ]
[ -48997.481707597995 ]
[]
[]
[]
[]
1,177
-0.161284
-48,980.861557
-16.458868
-48,997.481708
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.277813
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8174663713835377, 1.8174663713835377, 0 ], [ 1.8174663713835377, 0, 2.0145843574341082 ], [ 0, 1.8174663713835377, 2.0145843574341082 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2Ru2", "chemical_formula_reduced": "CuRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM0Mw==", "lattice_vectors": [ [ 3.6349327427670755, 0, 0 ], [ 0, 3.6349327427670755, 0 ], [ 0, 0, 4.0291687148682165 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -16328.483840848514 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.5702873181087322, 0, 9.999999292331042 ], [ 1.2851436090543698, 2.389558330898363, 9.999999292331042 ], [ -1.2851436090543698, 2.389558330898363, 9.999999292331042 ], [ 2.5702873181087322, 1.3823427021758912, 12.166910838985428 ], [ 0, 1.3823427021758912, 12.166910838985428 ], [ -1.2851436090543698, 3.7719010330742537, 12.166910838985428 ], [ 1.2851436090543698, 3.7719010330742537, 12.166910838985428 ], [ 0.00006229999559122239, 2.625481214202831, 14.363040683572125 ], [ 2.5700586181249165, 2.6254509142049756, 14.363056583571 ], [ 3.8553834271664633, 0.2296148837508663, 14.261781090737951 ], [ 1.2850823090587078, 0.2294097837653806, 14.261866790731887 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6Ru6", "chemical_formula_reduced": "CuRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA2NA==", "lattice_vectors": [ [ 5.1405746362174645, 0, 0 ], [ -2.5702868181087677, 4.779116661796726, 0 ], [ 0, 0, 24.333821277970884 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Ru", "Ru", "Cu", "Cu", "Ru", "Ru", "Cu", "Cu", "Ru", "Ru" ], "system_name": "star" } ]
[ -48980.861556520096 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.939097590372084, 0.9541540653994699, 9.999999135821897 ], [ 3.6523213983656433, 0.9541540653994699, 9.999999135821897 ], [ 2.1565380042175986, 3.2178269052063584, 9.999999135821897 ], [ 4.8697618122111574, 3.2178269052063584, 9.999999135821897 ], [ 2.4348809061055787, 1.6089134526031792, 12.166910638985442 ], [ 3.6523213199510938, 3.872586292410068, 12.166910638985442 ], [ 5.148104714099139, 1.6089134526031792, 12.166910638985442 ], [ 6.365545127944654, 3.872586292410068, 12.166910638985442 ], [ 0.03252304739562573, -0.017628338657959104, 14.32039257385771 ], [ 2.7246496214394003, -0.073781201798073, 14.309919613519346 ], [ 1.2954281746405667, 2.2215726720351228, 14.340048850674343 ], [ 3.9983772475284276, 2.294624138147173, 14.309936768863347 ], [ 3.312598169408383, 1.1367234948887233, 15.52926116589913 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCu6Ru6", "chemical_formula_reduced": "Cu6HRu6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Ru" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MTAxMQ==", "lattice_vectors": [ [ 5.4264476159871196, 0, 0 ], [ 2.4348808276910296, 4.527345679613777, 0 ], [ 0, 0, 24.333821277970884 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Cu", "Ru", "Cu", "Cu", "Cu", "Ru", "Ru", "Cu", "Ru", "Cu", "Ru", "H" ], "system_name": "Hstar" } ]
[ -48997.59823735615 ]
[]
[]
[]
[]
1,178
-0.277813
-48,980.861557
-16.458868
-48,997.598237
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.670131
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9326607632315873, 1.9326607632315873 ], [ 1.9326607632315873, 0, 1.9326607632315873 ], [ 1.9326607632315873, 1.9326607632315873, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "RhTc3", "chemical_formula_reduced": "RhTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Rh", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgzNg==", "lattice_vectors": [ [ 3.865321726463161, 0, 0 ], [ 0, 3.865321726463161, 0 ], [ 0, 0, 3.865321726463161 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Rh" ], "system_name": "bulk" } ]
[ -9500.073204629573 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.36659750329013, 2.36701633249359, 9.999999292331042 ], [ 1.36659750329013, 2.36701633249359, 9.999999292331042 ], [ 2.73319500658026, 0, 9.999999292331042 ], [ 2.73319500658026, 1.57801088832906, 12.231643634404488 ], [ 1.36659750329013, 3.94502722082265, 12.231643634404488 ], [ -1.36659750329013, 3.94502722082265, 12.231643634404488 ], [ 0, 1.57801088832906, 12.231643634404488 ], [ 0.000001199999915079725, 3.206307673099543, 14.349574584525078 ], [ 1.410149800208069, 0.7638615459438858, 14.349574184525107 ], [ 4.056247912951906, 0.7638643459436876, 14.349577184524895 ], [ 2.733194506580295, 3.1560228766580423, 14.403287180724005 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh3Tc9", "chemical_formula_reduced": "RhTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ3OQ==", "lattice_vectors": [ [ 5.4663896131605485, 0, 0 ], [ -2.7331948065802742, 4.73403266498718, 0 ], [ 0, 0, 24.463287268808976 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh" ], "system_name": "star" } ]
[ -28492.09990007548 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999261281598 ], [ -1.3665974032901371, 2.36701633249359, 9.999999261281598 ], [ 1.3665974032901371, 2.36701633249359, 9.999999261281598 ], [ 0, 4.73403266498718, 9.999999261281598 ], [ 2.733194809313469, 1.5780108867510492, 12.231643634404488 ], [ 1.366597406023332, 3.945027219244639, 12.231643634404488 ], [ -1.3665974005569423, 3.945027219244639, 12.231643634404488 ], [ 2.7331947816122693e-9, 1.5780108867510492, 12.231643634404488 ], [ -0.007759622051725534, 3.2666269079013057, 14.378994785195381 ], [ 1.4463152690091958, 0.7430674437167569, 14.377351390483238 ], [ 4.000111835446273, 0.7405362937377356, 14.378934287485965 ], [ 2.7256706492611356, 3.1604987292572457, 14.392691339398016 ], [ -0.004376897165335625, 1.5802382775241215, 15.390057457504653 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRh3Tc9", "chemical_formula_reduced": "HRh3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMDYwNA==", "lattice_vectors": [ [ 5.4663896131605485, 0, 0 ], [ -2.7331948065802742, 4.73403266498718, 0 ], [ 0, 0, 24.463287268808976 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "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", "Rh", "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh", "H" ], "system_name": "Hstar" } ]
[ -28509.22889845333 ]
[]
[]
[]
[]
1,181
-0.670131
-28,492.0999
-16.458868
-28,509.228898
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.15113
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9061808651054877, 1.9061808651054877, 0 ], [ 1.9061808651054877, 0, 1.9681635607191645 ], [ 0, 1.9061808651054877, 1.9681635607191645 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Rh2Tc2", "chemical_formula_reduced": "RhTc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Rh", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQ2Mg==", "lattice_vectors": [ [ 3.8123617302109754, 0, 0 ], [ 0, 3.8123617302109754, 0 ], [ 0, 0, 3.9363267214383573 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Rh", "Rh" ], "system_name": "bulk" } ]
[ -9458.102666024775 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.695746909230346, 0, 9.999999292331042 ], [ 1.3478734046151764, 2.385462331188224, 9.999999292331042 ], [ -1.3478734046151764, 2.385462331188224, 9.999999292331042 ], [ 2.695746909230346, 1.5231954922081756, 12.224168034933514 ], [ 0, 1.5231954922081756, 12.224168034933514 ], [ -1.3478734046151764, 3.9086579233963925, 12.224168034933514 ], [ 1.3478734046151764, 3.9086579233963925, 12.224168034933514 ], [ -5.999999575398625e-7, 3.058973983525892, 14.35009728448809 ], [ 2.69574670923036, 3.0589753835257927, 14.350119584486512 ], [ 4.043620813845487, 0.7511624468425616, 14.371942482942172 ], [ 1.3478724046152473, 0.7511621468425829, 14.371942882942143 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Rh6Tc6", "chemical_formula_reduced": "RhTc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjI4Ng==", "lattice_vectors": [ [ 5.391493618460705, 0, 0 ], [ -2.6957468092303527, 4.770924662376448, 0 ], [ 0, 0, 24.448336269867013 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Rh", "Rh", "Tc", "Tc", "Rh", "Rh", "Tc", "Tc", "Rh", "Rh" ], "system_name": "star" } ]
[ -28366.59614453718 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 3.9784203328523873, 0.8483635146625653, 9.999999372414592 ], [ 1.2384945267484446, 0.8483635146625653, 9.999999372414592 ], [ 5.304560239005576, 3.195362348572732, 9.999999372414592 ], [ 2.5646344329016335, 3.195362348572732, 9.999999372414592 ], [ 2.652280120828928, 1.5976811766333645, 12.224168134933507 ], [ 5.392205926932871, 1.5976811766333645, 12.224168134933507 ], [ 3.978420026982117, 3.9446800105435313, 12.224168134933507 ], [ 6.718345833086059, 3.9446800105435313, 12.224168134933507 ], [ 2.6918815364446185, 0.012375025445555802, 14.405023687053326 ], [ 0.021323518053580712, -0.01202751471621406, 14.346277684418904 ], [ 1.334609050514594, 2.3421920160084, 14.354732456964422 ], [ 4.0306684568670175, 2.3817728041649646, 14.405022709119876 ], [ 3.386993127643613, 1.1825453184346906, 15.542647851658746 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HRh6Tc6", "chemical_formula_reduced": "HRh6Tc6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3ODc2OA==", "lattice_vectors": [ [ 5.479851612207884, 0, 0 ], [ 2.6522798123063778, 4.693997667820333, 0 ], [ 0, 0, 24.448336269867013 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "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", "Rh", "Tc", "Rh", "Tc", "Rh", "Tc", "Rh", "Rh", "Tc", "Tc", "Rh", "H" ], "system_name": "Hstar" } ]
[ -28383.2061419593 ]
[]
[]
[]
[]
1,183
-0.15113
-28,366.596145
-16.458868
-28,383.206142
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.433898
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9385491628148837, 1.9385491628148837 ], [ 1.9385491628148837, 0, 1.9385491628148837 ], [ 1.9385491628148837, 1.9385491628148837, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "GaTc3", "chemical_formula_reduced": "GaTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc4MA==", "lattice_vectors": [ [ 3.877098725629739, 0, 0 ], [ 0, 3.877098725629739, 0 ], [ 0, 0, 3.877098725629739 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ga" ], "system_name": "bulk" } ]
[ -12824.023404726395 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.370761202995478, 2.3742281319832332, 9.999999292331042 ], [ 1.370761202995478, 2.3742281319832332, 9.999999292331042 ], [ 2.741522505990949, 0, 9.999999292331042 ], [ 2.741522505990949, 1.5828187879888198, 12.238443033923316 ], [ 1.370761202995478, 3.9570469199720533, 12.238443033923316 ], [ -1.370761202995478, 3.9570469199720533, 12.238443033923316 ], [ 0, 1.5828187879888198, 12.238443033923316 ], [ -0.000048199996589035624, 3.2484443701176597, 14.425027579185503 ], [ 1.4425240979170404, 0.7500730469196552, 14.425086879181308 ], [ 4.040500414066308, 0.7501166469165697, 14.425042279184465 ], [ 2.7414965059927887, 3.1657065759727567, 14.670333261825983 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ga3Tc9", "chemical_formula_reduced": "GaTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDcxMQ==", "lattice_vectors": [ [ 5.483044611981926, 0, 0 ], [ -2.7415228059909276, 4.748456663966438, 0 ], [ 0, 0, 24.476886267846616 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ga", "Tc", "Tc", "Tc", "Ga", "Tc", "Tc", "Tc", "Ga" ], "system_name": "star" } ]
[ -38467.1769809541 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999379423771 ], [ -1.3707614029954638, 2.374228331983219, 9.999999379423771 ], [ 1.3707609029954992, 2.374228331983219, 9.999999379423771 ], [ -4.999999645427522e-7, 4.748456663966438, 9.999999379423771 ], [ 2.7415221420658304, 1.582818886405994, 12.238443133923308 ], [ 1.3707607390703664, 3.957047218389213, 12.238443133923308 ], [ -1.3707615669205964, 3.957047218389213, 12.238443133923308 ], [ -1.6392513246810125e-7, 1.582818886405994, 12.238443133923308 ], [ -0.0054208221657241484, 3.1682628241218747, 14.422232498029143 ], [ 1.3700763586213143, 0.7856712633423317, 14.422243316812873 ], [ 4.11623640657228, 0.7937892865849854, 14.424020191894602 ], [ 2.730235397414188, 3.159183751238088, 14.590752824849371 ], [ -0.00016597282122621237, 4.748626820162535, 15.524682861761955 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HGa3Tc9", "chemical_formula_reduced": "Ga3HTc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Tc" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MDMyNw==", "lattice_vectors": [ [ 5.483044611981926, 0, 0 ], [ -2.7415228059909276, 4.748456663966438, 0 ], [ 0, 0, 24.476886267846616 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Ga", "Tc", "Tc", "Tc", "Ga", "Tc", "Tc", "Tc", "Ga", "H" ], "system_name": "Hstar" } ]
[ -38484.06974642406 ]
[]
[]
[]
[]
1,186
-0.433898
-38,467.176981
-16.458868
-38,484.069746
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.305307
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9227308639342957, 1.9227308639342957, 0 ], [ 1.9227308639342957, 0, 1.924073363839291 ], [ 0, 1.9227308639342957, 1.924073363839291 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru2Tc2", "chemical_formula_reduced": "RuTc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODUyNg==", "lattice_vectors": [ [ 3.8454617278685914, 0, 0 ], [ 0, 3.8454617278685914, 0 ], [ 0, 0, 3.848146727678582 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -10081.257872731043 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7191364075751436, 0, 9.999999292331042 ], [ 1.3595682037875718, 2.3559727332751113, 9.999999292331042 ], [ -1.3595682037875718, 2.3559727332751113, 9.999999292331042 ], [ 2.7191364075751436, 1.569140088956819, 12.220697835179088 ], [ 0, 1.569140088956819, 12.220697835179088 ], [ -1.3595682037875718, 3.92511282223193, 12.220697835179088 ], [ 1.3595682037875718, 3.92511282223193, 12.220697835179088 ], [ -1.9999998584662083e-7, 3.1378221779460493, 14.3283298860285 ], [ 2.7191358075751864, 3.137821677946085, 14.328329686028514 ], [ 4.078703511362794, 0.7944080437822048, 14.351764884370079 ], [ 1.359567603787614, 0.7944082437821905, 14.35176528437005 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru6Tc6", "chemical_formula_reduced": "RuTc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjQwNg==", "lattice_vectors": [ [ 5.438272615150301, 0, 0 ], [ -2.719136807575115, 4.711945666550209, 0 ], [ 0, 0, 24.441395270358203 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Ru", "Ru", "Tc", "Tc", "Ru", "Ru", "Tc", "Tc", "Ru", "Ru" ], "system_name": "star" } ]
[ -30235.93384843031 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 4.077234970658076, 0.7865491191212844, 9.999999143979322 ], [ 1.3571186631522771, 0.7865491191212844, 9.999999143979322 ], [ 2.7161970669745106, 3.14167295245647, 9.999999143979322 ], [ 5.43631337448031, 3.14167295245647, 9.999999143979322 ], [ 5.438272992025837, 1.570836476228235, 12.220697635179102 ], [ 2.7181566845200384, 1.570836476228235, 12.220697635179102 ], [ 6.79735139584807, 3.92596030956342, 12.220697635179102 ], [ 4.077235088342272, 3.92596030956342, 12.220697635179102 ], [ 2.7023205767311245, -0.029545852782531565, 14.378026920861425 ], [ 0.0051134465977312315, -0.0029503484104769864, 14.32603709127115 ], [ 1.3653001644818397, 2.3515393537018396, 14.327900381039585 ], [ 4.09586747722694, 2.385324076115799, 14.378014871253555 ], [ 3.399383215482013, 1.1777174302045554, 15.517125235441098 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HRu6Tc6", "chemical_formula_reduced": "HRu6Tc6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MDE1MQ==", "lattice_vectors": [ [ 5.440232615011598, 0, 0 ], [ 2.718156807644467, 4.71024766667037, 0 ], [ 0, 0, 24.441395270358203 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Ru", "Ru", "Tc", "Ru", "Tc", "Ru", "Tc", "Ru", "Tc", "Tc", "Ru", "H" ], "system_name": "Hstar" } ]
[ -30252.698022968332 ]
[]
[]
[]
[]
1,189
-0.305307
-30,235.933848
-16.458868
-30,252.698023
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.306781
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9326607632315873, 1.9326607632315873 ], [ 1.9326607632315873, 0, 1.9326607632315873 ], [ 1.9326607632315873, 1.9326607632315873, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "RhTc3", "chemical_formula_reduced": "RhTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Rh", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgzNg==", "lattice_vectors": [ [ 3.865321726463161, 0, 0 ], [ 0, 3.865321726463161, 0 ], [ 0, 0, 3.865321726463161 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Rh" ], "system_name": "bulk" } ]
[ -9500.073204629573 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.36659750329013, 2.36701633249359, 9.999999292331042 ], [ 1.36659750329013, 2.36701633249359, 9.999999292331042 ], [ 2.73319500658026, 0, 9.999999292331042 ], [ 2.73319500658026, 1.57801088832906, 12.231643634404488 ], [ 1.36659750329013, 3.94502722082265, 12.231643634404488 ], [ -1.36659750329013, 3.94502722082265, 12.231643634404488 ], [ 0, 1.57801088832906, 12.231643634404488 ], [ 0.000001199999915079725, 3.206307673099543, 14.349574584525078 ], [ 1.410149800208069, 0.7638615459438858, 14.349574184525107 ], [ 4.056247912951906, 0.7638643459436876, 14.349577184524895 ], [ 2.733194506580295, 3.1560228766580423, 14.403287180724005 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh3Tc9", "chemical_formula_reduced": "RhTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ3OQ==", "lattice_vectors": [ [ 5.4663896131605485, 0, 0 ], [ -2.7331948065802742, 4.73403266498718, 0 ], [ 0, 0, 24.463287268808976 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh" ], "system_name": "star" } ]
[ -28492.09990007548 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999261281598 ], [ -1.3665974032901371, 2.36701633249359, 9.999999261281598 ], [ 1.3665974032901371, 2.36701633249359, 9.999999261281598 ], [ 0, 4.73403266498718, 9.999999261281598 ], [ 2.733194809313469, 1.5780108867510492, 12.231643634404488 ], [ 1.366597406023332, 3.945027219244639, 12.231643634404488 ], [ -1.3665974005569423, 3.945027219244639, 12.231643634404488 ], [ 2.7331947816122693e-9, 1.5780108867510492, 12.231643634404488 ], [ 0.04312949426404433, 3.196837822024228, 14.388383109877108 ], [ 1.4140359294924698, 0.755445968659002, 14.34880351706573 ], [ 4.030386734620892, 0.7412824909025215, 14.349809594217946 ], [ 2.7270382688792827, 3.1447011297012692, 14.42818835205025 ], [ -1.3797191053084248, 3.144820787110909, 15.5692715614467 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRh3Tc9", "chemical_formula_reduced": "HRh3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMDYwNw==", "lattice_vectors": [ [ 5.4663896131605485, 0, 0 ], [ -2.7331948065802742, 4.73403266498718, 0 ], [ 0, 0, 24.463287268808976 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "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", "Rh", "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh", "H" ], "system_name": "Hstar" } ]
[ -28508.865548518104 ]
[]
[]
[]
[]
1,190
-0.306781
-28,492.0999
-16.458868
-28,508.865549
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.171485
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9326607632315873, 1.9326607632315873 ], [ 1.9326607632315873, 0, 1.9326607632315873 ], [ 1.9326607632315873, 1.9326607632315873, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "RhTc3", "chemical_formula_reduced": "RhTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Rh", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgzNg==", "lattice_vectors": [ [ 3.865321726463161, 0, 0 ], [ 0, 3.865321726463161, 0 ], [ 0, 0, 3.865321726463161 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Rh" ], "system_name": "bulk" } ]
[ -9500.073204629573 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.36659750329013, 2.36701633249359, 9.999999292331042 ], [ 1.36659750329013, 2.36701633249359, 9.999999292331042 ], [ 2.73319500658026, 0, 9.999999292331042 ], [ 2.73319500658026, 1.57801088832906, 12.231643634404488 ], [ 1.36659750329013, 3.94502722082265, 12.231643634404488 ], [ -1.36659750329013, 3.94502722082265, 12.231643634404488 ], [ 0, 1.57801088832906, 12.231643634404488 ], [ 0.000001199999915079725, 3.206307673099543, 14.349574584525078 ], [ 1.410149800208069, 0.7638615459438858, 14.349574184525107 ], [ 4.056247912951906, 0.7638643459436876, 14.349577184524895 ], [ 2.733194506580295, 3.1560228766580423, 14.403287180724005 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Rh3Tc9", "chemical_formula_reduced": "RhTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Rh", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQ3OQ==", "lattice_vectors": [ [ 5.4663896131605485, 0, 0 ], [ -2.7331948065802742, 4.73403266498718, 0 ], [ 0, 0, 24.463287268808976 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh" ], "system_name": "star" } ]
[ -28492.09990007548 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.36659750329013, 2.36701633249359, 9.999999292331042 ], [ 1.36659750329013, 2.36701633249359, 9.999999292331042 ], [ 0, 4.73403266498718, 9.999999292331042 ], [ 2.73319500658026, 1.57801088832906, 12.231643634404488 ], [ 1.36659750329013, 3.94502722082265, 12.231643634404488 ], [ -1.36659750329013, 3.94502722082265, 12.231643634404488 ], [ 0, 1.57801088832906, 12.231643634404488 ], [ -0.00006169999563368252, 3.2204903720958775, 14.344019784918174 ], [ 1.4226110993262213, 0.7568078464430542, 14.344155784908551 ], [ 4.043651213843336, 0.7568227464419998, 14.344129184910434 ], [ 2.7332187065785827, 3.155967176661984, 14.462323376546196 ], [ 2.7330755065887167, 3.156114276651574, 16.08323736183914 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRh3Tc9", "chemical_formula_reduced": "HRh3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Rh", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNjUxNg==", "lattice_vectors": [ [ 5.4663896131605485, 0, 0 ], [ -2.7331948065802742, 4.73403266498718, 0 ], [ 0, 0, 24.463287268808976 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "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", "Rh", "Tc", "Tc", "Tc", "Rh", "Tc", "Tc", "Tc", "Rh", "H" ], "system_name": "Hstar" } ]
[ -28508.38728286797 ]
[]
[]
[]
[]
1,191
0.171485
-28,492.0999
-16.458868
-28,508.387283
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.483284
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9048399652003791, 1.9048399652003791, 0 ], [ 1.9048399652003791, 0, 2.056804854446295 ], [ 0, 1.9048399652003791, 2.056804854446295 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd2Tc2", "chemical_formula_reduced": "PdTc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pd", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODAzMw==", "lattice_vectors": [ [ 3.809679730400773, 0, 0 ], [ 0, 3.809679730400773, 0 ], [ 0, 0, 4.11360970889259 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -10207.329818699454 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.693850609364541, 0, 9.999999292331042 ], [ 1.3469253046822705, 2.4585878260133596, 9.999999292331042 ], [ -1.3469253046822705, 2.4585878260133596, 9.999999292331042 ], [ 2.693850609364541, 1.4758127955613023, 12.253620232849272 ], [ 0, 1.4758127955613023, 12.253620232849272 ], [ -1.3469253046822705, 3.9344006215746616, 12.253620232849272 ], [ 1.3469253046822705, 3.9344006215746616, 12.253620232849272 ], [ -0.000044699996836719763, 2.9208830932981558, 14.361407283687717 ], [ 2.69380540936774, 2.9208799932983753, 14.361396083688508 ], [ 4.040739814049366, 0.5587049604621815, 14.532189371601996 ], [ 1.3468290046890854, 0.5587050604621744, 14.53218847160206 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pd6Tc6", "chemical_formula_reduced": "PdTc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUwNg==", "lattice_vectors": [ [ 5.387701618729054, 0, 0 ], [ -2.693850809364527, 4.917175652026719, 0 ], [ 0, 0, 24.50724026569856 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Pd", "Pd", "Tc", "Tc", "Pd", "Pd", "Tc", "Tc", "Pd", "Pd" ], "system_name": "star" } ]
[ -30615.611033025027 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 3.8829200173397673, 0.9443821907762491, 9.999999188680624 ], [ 1.0795537157253121, 0.9443821907762491, 9.999999188680624 ], [ 2.3738601241312587, 3.30692352358652, 9.999999188680624 ], [ 5.177226425745714, 3.30692352358652, 9.999999188680624 ], [ 5.391979511683946, 1.65346176179326, 12.25362013284928 ], [ 2.5886132100694907, 1.65346176179326, 12.25362013284928 ], [ 3.882919618475438, 4.016003094603532, 12.25362013284928 ], [ 6.686285920089894, 4.016003094603532, 12.25362013284928 ], [ 2.742781400881444, 0.03316434406230015, 14.50690846475305 ], [ -0.013888147845173813, -0.08222607755043532, 14.381205462344665 ], [ 1.3560061454840486, 2.4186902366889016, 14.381202938098916 ], [ 4.06637877740591, 2.3796471574027565, 14.526455831704814 ], [ 0.6780067284426051, 1.1644031655321396, 15.58109977211064 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HPd6Tc6", "chemical_formula_reduced": "HPd6Tc6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pd", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NjM3Mg==", "lattice_vectors": [ [ 5.60673260322891, 0, 0 ], [ 2.5886128168118936, 4.725082665620543, 0 ], [ 0, 0, 24.50724026569856 ] ], "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": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "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", "Pd", "Pd", "Tc", "Pd", "Tc", "Tc", "Pd", "Pd", "Tc", "Tc", "Pd", "H" ], "system_name": "Hstar" } ]
[ -30632.553184707675 ]
[]
[]
[]
[]
1,192
-0.483284
-30,615.611033
-16.458868
-30,632.553185
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.499348
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0150511574010745, 2.0150511574010745 ], [ 2.0150511574010745, 0, 2.0150511574010745 ], [ 2.0150511574010745, 2.0150511574010745, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3Tl", "chemical_formula_reduced": "Tc3Tl", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "Tl" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc1NQ==", "lattice_vectors": [ [ 4.030102714802122, 0, 0 ], [ 0, 4.030102714802122, 0 ], [ 0, 0, 4.030102714802122 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tl" ], "system_name": "bulk" } ]
[ -9150.956904025723 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4248562991673355, 2.4679235253527008, 9.999999292331042 ], [ 1.4248562991673355, 2.4679235253527008, 9.999999292331042 ], [ 2.849712698334664, 0, 9.999999292331042 ], [ 2.849712698334664, 1.6452823835684647, 12.326779927671987 ], [ 1.4248562991673355, 4.113205908921165, 12.326779927671987 ], [ -1.4248562991673355, 4.113205908921165, 12.326779927671987 ], [ 0, 1.6452823835684647, 12.326779927671987 ], [ 0.00010899999228640836, 3.502405252145635, 14.481821675166362 ], [ 1.608325186183811, 0.7167345492789172, 14.481790175168591 ], [ 4.09120671047798, 0.7166733492832482, 14.481792075168459 ], [ 2.8498571983244383, 3.290535167139024, 15.194995524697259 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc9Tl3", "chemical_formula_reduced": "Tc3Tl", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "Tl" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDY4Nw==", "lattice_vectors": [ [ 5.699425596669314, 0, 0 ], [ -2.849712798334657, 4.93584665070543, 0 ], [ 0, 0, 24.653560255343947 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tl", "Tc", "Tc", "Tc", "Tl", "Tc", "Tc", "Tc", "Tl" ], "system_name": "star" } ]
[ -27449.07400428682 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999446898203 ], [ -1.4248563991673284, 2.467923325352715, 9.999999446898203 ], [ 1.4248563991673284, 2.467923325352715, 9.999999446898203 ], [ 2.849712798334657, 0, 9.999999446898203 ], [ 2.8497128011843698, 1.6452822152565276, 12.326780127671974 ], [ 1.4248564020170411, 4.1132055406092425, 12.326780127671974 ], [ -1.4248563963176157, 4.1132055406092425, 12.326780127671974 ], [ 2.8497126880466794e-9, 1.6452822152565276, 12.326780127671974 ], [ -0.23064612471766166, 3.499019277056067, 14.493640041412638 ], [ 1.5448051709098156, 0.7537098151673263, 14.548614103244303 ], [ 3.9786920439915905, 0.9184137957756101, 14.493772603606132 ], [ 2.610270074711722, 3.4290877229317474, 15.18712795162805 ], [ -0.15497172778545598, 1.734910635628986, 15.34322862484603 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc9Tl3", "chemical_formula_reduced": "HTc9Tl3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "Tl" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwNjQ1MA==", "lattice_vectors": [ [ 5.699425596669314, 0, 0 ], [ -2.849712798334657, 4.93584665070543, 0 ], [ 0, 0, 24.653560255343947 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tl", "Tc", "Tc", "Tc", "Tl", "Tc", "Tc", "Tc", "Tl", "H" ], "system_name": "Hstar" } ]
[ -27466.032220209934 ]
[]
[]
[]
[]
1,194
-0.499348
-27,449.074004
-16.458868
-27,466.03222
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.637413
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0346993560106323, 2.0346993560106323 ], [ 2.0346993560106323, 0, 2.0346993560106323 ], [ 2.0346993560106323, 2.0346993560106323, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Y", "chemical_formula_reduced": "Os3Y", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Y" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzcwMQ==", "lattice_vectors": [ [ 4.069398712021265, 0, 0 ], [ 0, 4.069398712021265, 0 ], [ 0, 0, 4.069398712021265 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Y" ], "system_name": "bulk" } ]
[ -9430.239145426214 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.438749698184143, 2.491987623649759, 9.999999292331042 ], [ 1.438749698184143, 2.491987623649759, 9.999999292331042 ], [ 2.877499396368286, 0, 9.999999292331042 ], [ 2.877499396368286, 1.6613250824331727, 12.349467726066443 ], [ 1.438749698184143, 4.153312706082931, 12.349467726066443 ], [ -1.438749698184143, 4.153312706082931, 12.349467726066443 ], [ 0, 1.6613250824331727, 12.349467726066443 ], [ 0.000003899999724009107, 3.443143356339416, 14.4856477748956 ], [ 1.5431007907995393, 0.7704149454801219, 14.485644274895849 ], [ 4.211926201935036, 0.770433245478827, 14.485656674894972 ], [ 2.8775156963671322, 3.3226576648658144, 15.01869163717374 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os9Y3", "chemical_formula_reduced": "Os3Y", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Y" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDIzMQ==", "lattice_vectors": [ [ 5.754998592736586, 0, 0 ], [ -2.8774997963682574, 4.98397564729949, 0 ], [ 0, 0, 24.6989352521329 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Y", "Os", "Os", "Os", "Y", "Os", "Os", "Os", "Y" ], "system_name": "star" } ]
[ -28284.890311352538 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999919344069 ], [ -1.4387498981841287, 2.491987823649745, 9.99999919344069 ], [ 1.4387493981841641, 2.491987823649745, 9.99999919344069 ], [ 2.877499296368293, 0, 9.99999919344069 ], [ 2.8774991325791373, 1.6613252141051713, 12.34946762606645 ], [ 1.4387492343950088, 4.153313037754916, 12.34946762606645 ], [ -1.438750061973284, 4.153313037754916, 12.34946762606645 ], [ -1.6378915546066963e-7, 1.6613252141051713, 12.34946762606645 ], [ -0.08025036425980159, 3.406455395594533, 14.74954788186412 ], [ 1.3810946257301526, 0.47933190416057464, 14.474571153152255 ], [ 4.370783960893789, 0.46528658232482256, 14.46935209524093 ], [ 2.834497601734057, 2.9241417931151314, 15.056873003667187 ], [ -0.6385907268387792, 2.5591978915359284, 16.10072805605772 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HOs9Y3", "chemical_formula_reduced": "HOs9Y3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Y" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MzcwMg==", "lattice_vectors": [ [ 5.754998592736586, 0, 0 ], [ -2.8774997963682574, 4.98397564729949, 0 ], [ 0, 0, 24.6989352521329 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Y", "Os", "Os", "Os", "Y", "Os", "Os", "Os", "Y", "H" ], "system_name": "Hstar" } ]
[ -28301.98659198694 ]
[]
[]
[]
[]
1,196
-0.637413
-28,284.890311
-16.458868
-28,301.986592
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.539843
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9771310600845624, 1.9771310600845624 ], [ 1.9771310600845624, 0, 1.9771310600845624 ], [ 1.9771310600845624, 1.9771310600845624, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Sc", "chemical_formula_reduced": "Os3Sc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE2NA==", "lattice_vectors": [ [ 3.954261720169153, 0, 0 ], [ 0, 3.954261720169153, 0 ], [ 0, 0, 3.954261720169153 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Sc" ], "system_name": "bulk" } ]
[ -9446.693115494385 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3980428010648438, 2.421481128639285, 9.999999292331042 ], [ 1.3980428010648438, 2.421481128639285, 9.999999292331042 ], [ 2.7960855021296944, 0, 9.999999292331042 ], [ 2.7960855021296944, 1.6143207857595212, 12.282993530770614 ], [ 1.3980428010648438, 4.0358018143988135, 12.282993530770614 ], [ -1.3980428010648438, 4.0358018143988135, 12.282993530770614 ], [ 0, 1.6143207857595212, 12.282993530770614 ], [ 0.000010599999249870905, 3.2662575688570747, 14.431012978761936 ], [ 1.4306148987598173, 0.7883548442105709, 14.431019078761505 ], [ 4.161559505499332, 0.7883499442109178, 14.43101857876154 ], [ 2.7960951021290157, 3.2286433715189147, 14.719821658323841 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os9Sc3", "chemical_formula_reduced": "Os3Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI0NA==", "lattice_vectors": [ [ 5.592170604259417, 0, 0 ], [ -2.796085802129673, 4.842962657278542, 0 ], [ 0, 0, 24.565987261541213 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Sc", "Os", "Os", "Os", "Sc", "Os", "Os", "Os", "Sc" ], "system_name": "star" } ]
[ -28333.360522603358 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999346487554 ], [ -1.3980429010648365, 2.421481328639271, 9.999999346487554 ], [ 1.398042401064872, 2.421481328639271, 9.999999346487554 ], [ -4.999999645427522e-7, 4.842962657278542, 9.999999346487554 ], [ 2.796085138259139, 1.614320884145193, 12.282993630770607 ], [ 1.3980422371943022, 4.035802212784464, 12.282993630770607 ], [ -1.398043064935406, 4.035802212784464, 12.282993630770607 ], [ -1.6387056944733303e-7, 1.614320884145193, 12.282993630770607 ], [ -0.11792247036996018, 3.1933795566553713, 14.50364415605342 ], [ 1.5515201241184582, 0.7185529556024762, 14.376193873427553 ], [ 4.165734279516355, 0.9269379626493601, 14.503650887133931 ], [ 2.635743511896382, 3.321232932974985, 14.698560255155533 ], [ -1.0964619344663298, 2.2473903571907345, 15.760176323914628 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HOs9Sc3", "chemical_formula_reduced": "HOs9Sc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Sc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NjEwNA==", "lattice_vectors": [ [ 5.592170604259417, 0, 0 ], [ -2.796085802129673, 4.842962657278542, 0 ], [ 0, 0, 24.565987261541213 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Sc", "Os", "Os", "Os", "Sc", "Os", "Os", "Os", "Sc", "H" ], "system_name": "Hstar" } ]
[ -28350.359233419484 ]
[]
[]
[]
[]
1,197
-0.539843
-28,333.360523
-16.458868
-28,350.359233
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.528104
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9771310600845624, 1.9771310600845624 ], [ 1.9771310600845624, 0, 1.9771310600845624 ], [ 1.9771310600845624, 1.9771310600845624, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3Sc", "chemical_formula_reduced": "Os3Sc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzE2NA==", "lattice_vectors": [ [ 3.954261720169153, 0, 0 ], [ 0, 3.954261720169153, 0 ], [ 0, 0, 3.954261720169153 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Sc" ], "system_name": "bulk" } ]
[ -9446.693115494385 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3980428010648438, 2.421481128639285, 9.999999292331042 ], [ 1.3980428010648438, 2.421481128639285, 9.999999292331042 ], [ 2.7960855021296944, 0, 9.999999292331042 ], [ 2.7960855021296944, 1.6143207857595212, 12.282993530770614 ], [ 1.3980428010648438, 4.0358018143988135, 12.282993530770614 ], [ -1.3980428010648438, 4.0358018143988135, 12.282993530770614 ], [ 0, 1.6143207857595212, 12.282993530770614 ], [ 0.000010599999249870905, 3.2662575688570747, 14.431012978761936 ], [ 1.4306148987598173, 0.7883548442105709, 14.431019078761505 ], [ 4.161559505499332, 0.7883499442109178, 14.43101857876154 ], [ 2.7960951021290157, 3.2286433715189147, 14.719821658323841 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os9Sc3", "chemical_formula_reduced": "Os3Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTI0NA==", "lattice_vectors": [ [ 5.592170604259417, 0, 0 ], [ -2.796085802129673, 4.842962657278542, 0 ], [ 0, 0, 24.565987261541213 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Sc", "Os", "Os", "Os", "Sc", "Os", "Os", "Os", "Sc" ], "system_name": "star" } ]
[ -28333.360522603358 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999346487554 ], [ -1.3980429010648365, 2.421481328639271, 9.999999346487554 ], [ 1.398042401064872, 2.421481328639271, 9.999999346487554 ], [ -4.999999645427522e-7, 4.842962657278542, 9.999999346487554 ], [ 2.796085138259139, 1.614320884145193, 12.282993630770607 ], [ 1.3980422371943022, 4.035802212784464, 12.282993630770607 ], [ -1.398043064935406, 4.035802212784464, 12.282993630770607 ], [ -1.6387056944733303e-7, 1.614320884145193, 12.282993630770607 ], [ 0.1306774696759383, 3.1524874929475613, 14.515215767825072 ], [ 1.3974564451071823, 0.9583729358711325, 14.515225250296155 ], [ 4.07113026010768, 0.7361358158259917, 14.392980819728841 ], [ 2.926402005249585, 3.3038822153234837, 14.67821187941699 ], [ -0.962849380244247, 4.287052393699061, 15.536233127962241 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HOs9Sc3", "chemical_formula_reduced": "HOs9Sc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "Sc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NjEwOA==", "lattice_vectors": [ [ 5.592170604259417, 0, 0 ], [ -2.796085802129673, 4.842962657278542, 0 ], [ 0, 0, 24.565987261541213 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Sc", "Os", "Os", "Os", "Sc", "Os", "Os", "Os", "Sc", "H" ], "system_name": "Hstar" } ]
[ -28350.347494156373 ]
[]
[]
[]
[]
1,198
-0.528104
-28,333.360523
-16.458868
-28,350.347494
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.278772
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.987984459316501, 1.987984459316501 ], [ 1.987984459316501, 0, 1.987984459316501 ], [ 1.987984459316501, 1.987984459316501, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CdTc3", "chemical_formula_reduced": "CdTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzIxNg==", "lattice_vectors": [ [ 3.975968718633016, 0, 0 ], [ 0, 3.975968718633016, 0 ], [ 0, 0, 3.975968718633016 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cd" ], "system_name": "bulk" } ]
[ -8733.921075689568 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4057173005217432, 2.4347737276986092, 9.999999292331042 ], [ 1.4057173005217432, 2.4347737276986092, 9.999999292331042 ], [ 2.8114345010434936, 0, 9.999999292331042 ], [ 2.8114345010434936, 1.6231824851324061, 12.29552602988373 ], [ 1.4057173005217432, 4.057956212831016, 12.29552602988373 ], [ -1.4057173005217432, 4.057956212831016, 12.29552602988373 ], [ 0, 1.6231824851324061, 12.29552602988373 ], [ 0.00005809999588844336, 3.4323689571018865, 14.446987377631478 ], [ 1.5667745891242182, 0.718525149152202, 14.446956277633678 ], [ 4.056084812963448, 0.7184522491573611, 14.44694057763479 ], [ 2.81146790104113, 3.2462451702732897, 15.047577135129602 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cd3Tc9", "chemical_formula_reduced": "CdTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTM0MA==", "lattice_vectors": [ [ 5.622868602087015, 0, 0 ], [ -2.811434801043472, 4.869547655397204, 0 ], [ 0, 0, 24.591052259767444 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cd", "Tc", "Tc", "Tc", "Cd", "Tc", "Tc", "Tc", "Cd" ], "system_name": "star" } ]
[ -26196.736700240323 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999403168442 ], [ -1.405717400521736, 2.434773827698602, 9.999999403168442 ], [ 1.4057169005217716, 2.434773827698602, 9.999999403168442 ], [ 2.8114343010435077, 0, 9.999999403168442 ], [ 2.8114341371882876, 1.6231825501758854, 12.295526129883722 ], [ 1.4057167366665513, 4.057956377874487, 12.295526129883722 ], [ -1.4057175643769564, 4.057956377874487, 12.295526129883722 ], [ -1.6385522039197298e-7, 1.6231825501758854, 12.295526129883722 ], [ -0.34297429001513846, 3.260809084433543, 14.477759075458296 ], [ 1.2467510740393934, 0.5072150639493379, 14.477747025842689 ], [ 4.009388483046174, 0.691494914127784, 14.379303682797447 ], [ 2.476128599003319, 3.052633735738415, 15.05353222710378 ], [ -0.13020370791080182, 4.794313655423821, 15.597760222820957 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCd3Tc9", "chemical_formula_reduced": "Cd3HTc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "H", "Tc" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5Nzc2NQ==", "lattice_vectors": [ [ 5.622868602087015, 0, 0 ], [ -2.811434801043472, 4.869547655397204, 0 ], [ 0, 0, 24.591052259767444 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Cd", "Tc", "Tc", "Tc", "Cd", "Tc", "Tc", "Tc", "Cd", "H" ], "system_name": "Hstar" } ]
[ -26213.474340277655 ]
[]
[]
[]
[]
1,201
-0.278772
-26,196.7367
-16.458868
-26,213.47434
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.045976
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.1405512485198224, 2.1405512485198224, 0 ], [ 2.1405512485198224, 0, 1.5228707922311537 ], [ 0, 2.1405512485198224, 1.5228707922311537 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru2Zn2", "chemical_formula_reduced": "RuZn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM4Nw==", "lattice_vectors": [ [ 4.28110269703963, 0, 0 ], [ 0, 4.28110269703963, 0 ], [ 0, 0, 3.0457417844622934 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -17902.905920445115 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.509864951617735, 2.474225224906749, 9.999999292331042 ], [ 2.6270159140942253, 0, 9.999999292331042 ], [ 0.8828489375235168, 2.474225224906749, 9.999999292331042 ], [ 5.254031928188444, 3.703748937897166, 12.147104840387035 ], [ 1.7441669765707086, 1.2295237129904173, 12.147104840387035 ], [ 2.6270159140942253, 3.703748937897166, 12.147104840387035 ], [ 4.371182990664927, 1.2295237129904173, 12.147104840387035 ], [ 3.4882333531485363, 2.4587763260000197, 14.406109980524244 ], [ 6.997908804779682, 4.933267650887937, 14.406108580524345 ], [ 6.115240367243391, 2.458970025986312, 14.18299979631306 ], [ 4.369818990761453, 4.932311350955612, 14.183017996311772 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru6Zn6", "chemical_formula_reduced": "RuZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE0NA==", "lattice_vectors": [ [ 5.254031628188464, 0, 0 ], [ 1.7656978750470336, 4.948450649813484, 0 ], [ 0, 0, 24.2942092807741 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Ru", "Ru", "Zn", "Zn", "Ru", "Ru", "Zn", "Zn", "Ru", "Ru" ], "system_name": "star" } ]
[ -53703.31695716027 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 2.648546742466015, 0.015177897730009219, 9.99999916286243 ], [ 0.021530928371782925, 0.015177897730009219, 9.99999916286243 ], [ 0.9043798658952997, 2.489403222636751, 9.99999916286243 ], [ 3.531395679989532, 2.489403222636751, 9.99999916286243 ], [ 1.765697839994766, 1.2447016113183755, 12.14710464038705 ], [ 4.392713654088998, 1.2447016113183755, 12.14710464038705 ], [ 5.275562591612514, 3.7189269362251176, 12.14710464038705 ], [ 2.6485467775182827, 3.7189269362251176, 12.14710464038705 ], [ 0.1606468349808573, -0.23066832559996953, 14.433065420239004 ], [ 2.867803109662569, 0.16973996285076692, 14.221671374601717 ], [ 0.6407587462664673, 2.303567320542971, 14.216667350550903 ], [ 3.346601529559587, 2.703048487073761, 14.433065031531656 ], [ 4.376281465759869, 1.2331185551505286, 14.995070943324448 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HRu6Zn6", "chemical_formula_reduced": "HRu6Zn6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Zn" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MzU3Ng==", "lattice_vectors": [ [ 5.254031628188464, 0, 0 ], [ 1.7656978750470336, 4.948450649813484, 0 ], [ 0, 0, 24.2942092807741 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Zn", "Ru", "Zn", "Zn", "Ru", "Zn", "Ru", "Zn", "Ru", "Ru", "Zn", "H" ], "system_name": "Hstar" } ]
[ -53719.72984919548 ]
[]
[]
[]
[]
1,202
0.045976
-53,703.316957
-16.458868
-53,719.729849
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.277952
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.007675657923016, 2.007675657923016, 0 ], [ 2.007675657923016, 0, 2.1332054490396617 ], [ 0, 2.007675657923016, 2.1332054490396617 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cd2Ru2", "chemical_formula_reduced": "CdRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM2OQ==", "lattice_vectors": [ [ 4.015351715846004, 0, 0 ], [ 0, 4.015351715846004, 0 ], [ 0, 0, 4.266410698079337 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Cd", "Cd" ], "system_name": "bulk" } ]
[ -8467.575745645921 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8392621990742137, 0, 9.999999292331042 ], [ 1.4196310995371069, 2.5624229186652716, 9.999999292331042 ], [ -1.4196310995371069, 2.5624229186652716, 9.999999292331042 ], [ 2.8392621990742137, 1.5730052886832908, 12.363696425059521 ], [ 0, 1.5730052886832908, 12.363696425059521 ], [ -1.4196310995371069, 4.135428207348562, 12.363696425059521 ], [ 1.4196310995371069, 4.135428207348562, 12.363696425059521 ], [ -0.000013099999072953666, 2.5271496211614535, 14.45360017716351 ], [ 2.8392673990738455, 2.527134321162536, 14.453607177163015 ], [ 4.258895698611151, 0.057537795928228504, 15.129667029320354 ], [ 1.419629599537213, 0.05756159592654425, 15.12966452932053 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cd6Ru6", "chemical_formula_reduced": "CdRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjExMA==", "lattice_vectors": [ [ 5.678524598148413, 0, 0 ], [ -2.839261799074242, 5.124845637330557, 0 ], [ 0, 0, 24.727393250119015 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Cd", "Cd", "Ru", "Ru", "Cd", "Cd", "Ru", "Ru", "Cd", "Cd" ], "system_name": "star" } ]
[ -25399.5742645017 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.1984552268810051, 0.9589742663690032, 9.999999491162363 ], [ 2.5744056295092594, 3.442554090613756, 9.999999491162363 ], [ 4.1278515195767085, 0.9589742663690032, 9.999999491162363 ], [ 5.503801922204962, 3.442554090613756, 9.999999491162363 ], [ 5.681297256727581, 1.721277045306878, 12.363696625059507 ], [ 2.751900964031878, 1.721277045306878, 12.363696625059507 ], [ 4.127851366660132, 4.20485686955163, 12.363696625059507 ], [ 7.057247659355836, 4.20485686955163, 12.363696625059507 ], [ 6.102430231786146, 4.73384922917576, 15.122165405279926 ], [ 0.5179375988712753, -0.20300856984203264, 14.488100023896893 ], [ 1.8227323019129162, 2.152012102600613, 14.48799463574686 ], [ 4.717474774244731, 2.255206955340833, 15.121546206625549 ], [ 2.5607917629281536, 3.450123262073989, 15.494611652606004 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCd6Ru6", "chemical_formula_reduced": "Cd6HRu6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "H", "Ru" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3OTkzNw==", "lattice_vectors": [ [ 5.858792585391407, 0, 0 ], [ 2.751900805256509, 4.967159648489505, 0 ], [ 0, 0, 24.727393250119015 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Ru", "Ru", "Cd", "Ru", "Ru", "Cd", "Cd", "Ru", "Ru", "Cd", "H" ], "system_name": "Hstar" } ]
[ -25416.311083979752 ]
[]
[]
[]
[]
1,204
-0.277952
-25,399.574265
-16.458868
-25,416.311084
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.197999
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.983724459617968, 1.983724459617968 ], [ 1.983724459617968, 0, 1.983724459617968 ], [ 1.983724459617968, 1.983724459617968, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "HgRu3", "chemical_formula_reduced": "HgRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTE0Ng==", "lattice_vectors": [ [ 3.96744871923595, 0, 0 ], [ 0, 3.96744871923595, 0 ], [ 0, 0, 3.96744871923595 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Hg" ], "system_name": "bulk" } ]
[ -9447.435360139974 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4027050007349142, 2.4295564280678215, 9.999999292331042 ], [ 1.4027050007349142, 2.4295564280678215, 9.999999292331042 ], [ 2.8054101014698216, 0, 9.999999292331042 ], [ 2.8054101014698216, 1.6197042853785475, 12.29060703023183 ], [ 1.4027050007349142, 4.049260713446369, 12.29060703023183 ], [ -1.4027050007349142, 4.049260713446369, 12.29060703023183 ], [ 0, 1.6197042853785475, 12.29060703023183 ], [ 0.000005399999617858762, 3.378257060931218, 14.449707877438955 ], [ 1.522947692225712, 0.7404381476014871, 14.449703177439288 ], [ 4.087869110714172, 0.7404307476020107, 14.449704377439202 ], [ 2.8054192014691774, 3.239409570757024, 14.962881941123218 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Hg3Ru9", "chemical_formula_reduced": "HgRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTI5MA==", "lattice_vectors": [ [ 5.610820602939615, 0, 0 ], [ -2.805409801469843, 4.859112656135657, 0 ], [ 0, 0, 24.58121426046365 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Hg", "Ru", "Ru", "Ru", "Hg", "Ru", "Ru", "Ru", "Hg" ], "system_name": "star" } ]
[ -28338.053470519204 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999378749884 ], [ -1.4027049007349215, 2.4295563280678283, 9.999999378749884 ], [ 1.402705400734886, 2.4295563280678283, 9.999999378749884 ], [ 4.999999645427522e-7, 4.859112656135657, 9.999999378749884 ], [ 2.8054104709418723, 1.6197042170921814, 12.290607130231825 ], [ 1.402705570206951, 4.04926054516001, 12.290607130231825 ], [ -1.4027047312628564, 4.04926054516001, 12.290607130231825 ], [ 1.6947206493700406e-7, 1.6197042170921814, 12.290607130231825 ], [ -0.297136535950945, 3.188182176815795, 14.528749524595089 ], [ 1.5054691761496901, 0.7372056459451061, 14.460828016154931 ], [ 3.9796950373946682, 1.0347750324948928, 14.500183007229003 ], [ 2.4814325918917755, 3.3967879064889783, 14.897470983222323 ], [ -0.6149413310329499, 4.367673634809795, 15.775161600559233 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HHg3Ru9", "chemical_formula_reduced": "HHg3Ru9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hg", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1NDAxOQ==", "lattice_vectors": [ [ 5.610820602939615, 0, 0 ], [ -2.805409801469843, 4.859112656135657, 0 ], [ 0, 0, 24.58121426046365 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Hg", "Ru", "Ru", "Ru", "Hg", "Ru", "Ru", "Ru", "Hg", "H" ], "system_name": "Hstar" } ]
[ -28354.710336692842 ]
[]
[]
[]
[]
1,205
-0.197999
-28,338.053471
-16.458868
-28,354.710337
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.242817
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.917946164272894, 1.917946164272894 ], [ 1.917946164272894, 0, 1.917946164272894 ], [ 1.917946164272894, 1.917946164272894, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AlRu3", "chemical_formula_reduced": "AlRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzYxMg==", "lattice_vectors": [ [ 3.83589272854576, 0, 0 ], [ 0, 3.83589272854576, 0 ], [ 0, 0, 3.83589272854576 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al" ], "system_name": "bulk" } ]
[ -8059.429897779583 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3561927040264457, 2.3489946337689296, 9.999999292331042 ], [ 1.3561927040264457, 2.3489946337689296, 9.999999292331042 ], [ 2.7123854080528913, 0, 9.999999292331042 ], [ 2.7123854080528913, 1.565996489179282, 12.214652735606881 ], [ 1.3561927040264457, 3.9149911229482113, 12.214652735606881 ], [ -1.3561927040264457, 3.9149911229482113, 12.214652735606881 ], [ 0, 1.565996489179282, 12.214652735606881 ], [ 0.000003499999752315865, 3.131087578422636, 14.366282483342712 ], [ 1.3554049040821956, 0.783453244557442, 14.3662826833427 ], [ 4.069378912022667, 0.7834557445572651, 14.366269583343625 ], [ 2.7123731080537614, 3.1319818783593494, 14.410965080180663 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Al3Ru9", "chemical_formula_reduced": "AlRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDA2Mw==", "lattice_vectors": [ [ 5.424770616105795, 0, 0 ], [ -2.7123858080528627, 4.697989667537831, 0 ], [ 0, 0, 24.429305271213778 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al" ], "system_name": "star" } ]
[ -24172.965271518184 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999235373926 ], [ -1.3561929040264313, 2.3489948337689155, 9.999999235373926 ], [ 1.3561924040264663, 2.3489948337689155, 9.999999235373926 ], [ 2.7123853080528977, 0, 9.999999235373926 ], [ 2.712385144098628, 1.5659965542799472, 12.214652635606889 ], [ 1.3561922400721969, 3.9149913880488625, 12.214652635606889 ], [ -1.3561930679807008, 3.9149913880488625, 12.214652635606889 ], [ -1.6395426960524873e-7, 1.5659965542799472, 12.214652635606889 ], [ -0.008274795254506806, 3.179468596165301, 14.398495307445693 ], [ 1.3003967060941781, 0.9305187208238139, 14.404304718385712 ], [ 4.042273825873844, 0.8270567688735055, 14.309507336725485 ], [ 2.731779077305531, 3.2109721826602997, 14.358910842921986 ], [ -0.7478076257920614, 4.4012533931488775, 15.492046383393 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAl3Ru9", "chemical_formula_reduced": "Al3HRu9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Ru" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMTE2OQ==", "lattice_vectors": [ [ 5.424770616105795, 0, 0 ], [ -2.7123858080528627, 4.697989667537831, 0 ], [ 0, 0, 24.429305271213778 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "H" ], "system_name": "Hstar" } ]
[ -24189.66695579344 ]
[]
[]
[]
[]
1,206
-0.242817
-24,172.965272
-16.458868
-24,189.666956
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.484871
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.1405512485198224, 2.1405512485198224, 0 ], [ 2.1405512485198224, 0, 1.5228707922311537 ], [ 0, 2.1405512485198224, 1.5228707922311537 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru2Zn2", "chemical_formula_reduced": "RuZn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM4Nw==", "lattice_vectors": [ [ 4.28110269703963, 0, 0 ], [ 0, 4.28110269703963, 0 ], [ 0, 0, 3.0457417844622934 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -17902.905920445115 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.509864951617735, 2.474225224906749, 9.999999292331042 ], [ 2.6270159140942253, 0, 9.999999292331042 ], [ 0.8828489375235168, 2.474225224906749, 9.999999292331042 ], [ 5.254031928188444, 3.703748937897166, 12.147104840387035 ], [ 1.7441669765707086, 1.2295237129904173, 12.147104840387035 ], [ 2.6270159140942253, 3.703748937897166, 12.147104840387035 ], [ 4.371182990664927, 1.2295237129904173, 12.147104840387035 ], [ 3.4882333531485363, 2.4587763260000197, 14.406109980524244 ], [ 6.997908804779682, 4.933267650887937, 14.406108580524345 ], [ 6.115240367243391, 2.458970025986312, 14.18299979631306 ], [ 4.369818990761453, 4.932311350955612, 14.183017996311772 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ru6Zn6", "chemical_formula_reduced": "RuZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE0NA==", "lattice_vectors": [ [ 5.254031628188464, 0, 0 ], [ 1.7656978750470336, 4.948450649813484, 0 ], [ 0, 0, 24.2942092807741 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Ru", "Ru", "Zn", "Zn", "Ru", "Ru", "Zn", "Zn", "Ru", "Ru" ], "system_name": "star" } ]
[ -53703.31695716027 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 2.648546742466015, 0.015177897730009219, 9.99999916286243 ], [ 0.021530928371782925, 0.015177897730009219, 9.99999916286243 ], [ 0.9043798658952997, 2.489403222636751, 9.99999916286243 ], [ 3.531395679989532, 2.489403222636751, 9.99999916286243 ], [ 1.765697839994766, 1.2447016113183755, 12.14710464038705 ], [ 4.392713654088998, 1.2447016113183755, 12.14710464038705 ], [ 5.275562591612514, 3.7189269362251176, 12.14710464038705 ], [ 2.6485467775182827, 3.7189269362251176, 12.14710464038705 ], [ 0.03798840874713804, 0.02643039739444869, 14.382851500428687 ], [ 2.665593031378638, -0.05482013382369103, 14.230835174636637 ], [ 0.8436930907571147, 2.528573495301256, 14.230820962524207 ], [ 3.4716114081216753, 2.4475847470193934, 14.382620365321591 ], [ 1.7555768414148114, 1.2375579240428412, 15.149530003271263 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HRu6Zn6", "chemical_formula_reduced": "HRu6Zn6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Zn" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MzYyOQ==", "lattice_vectors": [ [ 5.254031628188464, 0, 0 ], [ 1.7656978750470336, 4.948450649813484, 0 ], [ 0, 0, 24.2942092807741 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Zn", "Ru", "Zn", "Zn", "Ru", "Zn", "Ru", "Zn", "Ru", "Ru", "Zn", "H" ], "system_name": "Hstar" } ]
[ -53720.26069581082 ]
[]
[]
[]
[]
1,210
-0.484871
-53,703.316957
-16.458868
-53,720.260696
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.313625
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.007675657923016, 2.007675657923016, 0 ], [ 2.007675657923016, 0, 2.1332054490396617 ], [ 0, 2.007675657923016, 2.1332054490396617 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cd2Ru2", "chemical_formula_reduced": "CdRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM2OQ==", "lattice_vectors": [ [ 4.015351715846004, 0, 0 ], [ 0, 4.015351715846004, 0 ], [ 0, 0, 4.266410698079337 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Cd", "Cd" ], "system_name": "bulk" } ]
[ -8467.575745645921 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.8392621990742137, 0, 9.999999292331042 ], [ 1.4196310995371069, 2.5624229186652716, 9.999999292331042 ], [ -1.4196310995371069, 2.5624229186652716, 9.999999292331042 ], [ 2.8392621990742137, 1.5730052886832908, 12.363696425059521 ], [ 0, 1.5730052886832908, 12.363696425059521 ], [ -1.4196310995371069, 4.135428207348562, 12.363696425059521 ], [ 1.4196310995371069, 4.135428207348562, 12.363696425059521 ], [ -0.000013099999072953666, 2.5271496211614535, 14.45360017716351 ], [ 2.8392673990738455, 2.527134321162536, 14.453607177163015 ], [ 4.258895698611151, 0.057537795928228504, 15.129667029320354 ], [ 1.419629599537213, 0.05756159592654425, 15.12966452932053 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cd6Ru6", "chemical_formula_reduced": "CdRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjExMA==", "lattice_vectors": [ [ 5.678524598148413, 0, 0 ], [ -2.839261799074242, 5.124845637330557, 0 ], [ 0, 0, 24.727393250119015 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Cd", "Cd", "Ru", "Ru", "Cd", "Cd", "Ru", "Ru", "Cd", "Cd" ], "system_name": "star" } ]
[ -25399.5742645017 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.1984552268810051, 0.9589742663690032, 9.999999491162363 ], [ 2.5744056295092594, 3.442554090613756, 9.999999491162363 ], [ 4.1278515195767085, 0.9589742663690032, 9.999999491162363 ], [ 5.503801922204962, 3.442554090613756, 9.999999491162363 ], [ 5.681297256727581, 1.721277045306878, 12.363696625059507 ], [ 2.751900964031878, 1.721277045306878, 12.363696625059507 ], [ 4.127851366660132, 4.20485686955163, 12.363696625059507 ], [ 7.057247659355836, 4.20485686955163, 12.363696625059507 ], [ 6.0951517445462535, 4.7222078411552255, 15.145996430524729 ], [ 0.5420179957623154, -0.30028289611379005, 14.513956395740633 ], [ 1.9163609390124798, 2.1841713916199197, 14.431913352948667 ], [ 4.732481660648907, 2.2626186330700913, 15.145996702526052 ], [ 5.339681001704953, 0.2875927171692747, 15.818650763629066 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCd6Ru6", "chemical_formula_reduced": "Cd6HRu6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "H", "Ru" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MDIzNA==", "lattice_vectors": [ [ 5.858792585391407, 0, 0 ], [ 2.751900805256509, 4.967159648489505, 0 ], [ 0, 0, 24.727393250119015 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Ru", "Ru", "Cd", "Ru", "Ru", "Cd", "Cd", "Ru", "Ru", "Cd", "H" ], "system_name": "Hstar" } ]
[ -25415.719507133945 ]
[]
[]
[]
[]
1,213
0.313625
-25,399.574265
-16.458868
-25,415.719507
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.444972
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.917946164272894, 1.917946164272894 ], [ 1.917946164272894, 0, 1.917946164272894 ], [ 1.917946164272894, 1.917946164272894, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AlRu3", "chemical_formula_reduced": "AlRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzYxMg==", "lattice_vectors": [ [ 3.83589272854576, 0, 0 ], [ 0, 3.83589272854576, 0 ], [ 0, 0, 3.83589272854576 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al" ], "system_name": "bulk" } ]
[ -8059.429897779583 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3561927040264457, 2.3489946337689296, 9.999999292331042 ], [ 1.3561927040264457, 2.3489946337689296, 9.999999292331042 ], [ 2.7123854080528913, 0, 9.999999292331042 ], [ 2.7123854080528913, 1.565996489179282, 12.214652735606881 ], [ 1.3561927040264457, 3.9149911229482113, 12.214652735606881 ], [ -1.3561927040264457, 3.9149911229482113, 12.214652735606881 ], [ 0, 1.565996489179282, 12.214652735606881 ], [ 0.000003499999752315865, 3.131087578422636, 14.366282483342712 ], [ 1.3554049040821956, 0.783453244557442, 14.3662826833427 ], [ 4.069378912022667, 0.7834557445572651, 14.366269583343625 ], [ 2.7123731080537614, 3.1319818783593494, 14.410965080180663 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Al3Ru9", "chemical_formula_reduced": "AlRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDA2Mw==", "lattice_vectors": [ [ 5.424770616105795, 0, 0 ], [ -2.7123858080528627, 4.697989667537831, 0 ], [ 0, 0, 24.429305271213778 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al" ], "system_name": "star" } ]
[ -24172.965271518184 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999235373926 ], [ -1.3561929040264313, 2.3489948337689155, 9.999999235373926 ], [ 1.3561924040264663, 2.3489948337689155, 9.999999235373926 ], [ 2.7123853080528977, 0, 9.999999235373926 ], [ 2.712385144098628, 1.5659965542799472, 12.214652635606889 ], [ 1.3561922400721969, 3.9149913880488625, 12.214652635606889 ], [ -1.3561930679807008, 3.9149913880488625, 12.214652635606889 ], [ -1.6395426960524873e-7, 1.5659965542799472, 12.214652635606889 ], [ -0.032641786670764006, 3.090098936035295, 14.379131540768991 ], [ 1.3035578150719203, 0.7756676773514325, 14.37914534332647 ], [ 4.087314750505808, 0.7937828248381195, 14.38312917671288 ], [ 2.673473656235509, 3.10950030852914, 14.373230422216983 ], [ -0.014575119112311796, 4.6895882855013005, 15.363553367820522 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAl3Ru9", "chemical_formula_reduced": "Al3HRu9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Ru" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMTE3Mw==", "lattice_vectors": [ [ 5.424770616105795, 0, 0 ], [ -2.7123858080528627, 4.697989667537831, 0 ], [ 0, 0, 24.429305271213778 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "H" ], "system_name": "Hstar" } ]
[ -24189.869110660806 ]
[]
[]
[]
[]
1,214
-0.444972
-24,172.965272
-16.458868
-24,189.869111
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.222049
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8856365665593442, 1.8856365665593442, 0 ], [ 1.8856365665593442, 0, 2.2659474396459225 ], [ 0, 1.8856365665593442, 2.2659474396459225 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag2Ru2", "chemical_formula_reduced": "AgRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODIzMw==", "lattice_vectors": [ [ 3.7712727331187166, 0, 0 ], [ 0, 3.7712727331187166, 0 ], [ 0, 0, 4.531894679291859 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ag", "Ag" ], "system_name": "bulk" } ]
[ -13380.722737643076 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.6666928112864143, 0, 9.999999292331042 ], [ 1.3333464056432072, 2.6291311139445392, 9.999999292331042 ], [ -1.3333464056432072, 2.6291311139445392, 9.999999292331042 ], [ 2.6666928112864143, 1.3523956042951544, 12.298319729686028 ], [ 0, 1.3523956042951544, 12.298319729686028 ], [ -1.3333464056432072, 3.9815267182396936, 12.298319729686028 ], [ 1.3333464056432072, 3.9815267182396936, 12.298319729686028 ], [ -0.0000718999949118602, 2.255834340361595, 14.411505080142451 ], [ 2.666620211291552, 2.2558281403620337, 14.411475880144517 ], [ 1.3330280056657393, 4.9642733486937605, 14.902245045414302 ], [ -1.3334493056359251, 4.964273948693718, 14.902244045414374 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ag6Ru6", "chemical_formula_reduced": "AgRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg2Ng==", "lattice_vectors": [ [ 5.333385622572829, 0, 0 ], [ -2.6666928112864143, 5.25826262788905, 0 ], [ 0, 0, 24.596639259372072 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ag", "Ag", "Ru", "Ru", "Ag", "Ag", "Ru", "Ru", "Ag", "Ag" ], "system_name": "star" } ]
[ -40138.166988731566 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.6705553011327734, 1.1549428370942185, 9.999999203718625 ], [ 3.6184600925186876, 1.1549428370942185, 9.999999203718625 ], [ 4.824613507162948, 3.533271168787293, 9.999999203718625 ], [ 1.8767087157770344, 3.533271168787293, 9.999999203718625 ], [ 2.4123067565293788, 1.7666355843936465, 12.298319629686036 ], [ 5.360211547915293, 1.7666355843936465, 12.298319629686036 ], [ 6.566364962559555, 4.144963916086722, 12.298319629686036 ], [ 3.6184601711736404, 4.144963916086722, 12.298319629686036 ], [ 3.2394943908153677, -0.1464135642379698, 14.886464691113916 ], [ 0.32881217773502225, -0.2474503981401712, 14.43848012329963 ], [ 1.601191568815896, 2.2604881229484817, 14.438707150279997 ], [ 4.5214439986574515, 2.1939128004201605, 14.912717323708065 ], [ 1.3052811423050947, 0.8335397131804537, 15.52362924288397 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HAg6Ru6", "chemical_formula_reduced": "Ag6HRu6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Ru" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MzU2OQ==", "lattice_vectors": [ [ 5.895809582771828, 0, 0 ], [ 2.412306829288522, 4.756656663386149, 0 ], [ 0, 0, 24.596639259372072 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ru", "Ru", "Ag", "Ru", "Ag", "Ag", "Ru", "Ag", "Ru", "Ru", "Ag", "H" ], "system_name": "Hstar" } ]
[ -40154.84790500655 ]
[]
[]
[]
[]
1,217
-0.222049
-40,138.166989
-16.458868
-40,154.847905
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.309252
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.917946164272894, 1.917946164272894 ], [ 1.917946164272894, 0, 1.917946164272894 ], [ 1.917946164272894, 1.917946164272894, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AlRu3", "chemical_formula_reduced": "AlRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzYxMg==", "lattice_vectors": [ [ 3.83589272854576, 0, 0 ], [ 0, 3.83589272854576, 0 ], [ 0, 0, 3.83589272854576 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al" ], "system_name": "bulk" } ]
[ -8059.429897779583 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3561927040264457, 2.3489946337689296, 9.999999292331042 ], [ 1.3561927040264457, 2.3489946337689296, 9.999999292331042 ], [ 2.7123854080528913, 0, 9.999999292331042 ], [ 2.7123854080528913, 1.565996489179282, 12.214652735606881 ], [ 1.3561927040264457, 3.9149911229482113, 12.214652735606881 ], [ -1.3561927040264457, 3.9149911229482113, 12.214652735606881 ], [ 0, 1.565996489179282, 12.214652735606881 ], [ 0.000003499999752315865, 3.131087578422636, 14.366282483342712 ], [ 1.3554049040821956, 0.783453244557442, 14.3662826833427 ], [ 4.069378912022667, 0.7834557445572651, 14.366269583343625 ], [ 2.7123731080537614, 3.1319818783593494, 14.410965080180663 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Al3Ru9", "chemical_formula_reduced": "AlRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDA2Mw==", "lattice_vectors": [ [ 5.424770616105795, 0, 0 ], [ -2.7123858080528627, 4.697989667537831, 0 ], [ 0, 0, 24.429305271213778 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al" ], "system_name": "star" } ]
[ -24172.965271518184 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999235373926 ], [ -1.3561929040264313, 2.3489948337689155, 9.999999235373926 ], [ 1.3561924040264663, 2.3489948337689155, 9.999999235373926 ], [ 2.7123853080528977, 0, 9.999999235373926 ], [ 2.712385144098628, 1.5659965542799472, 12.214652635606889 ], [ 1.3561922400721969, 3.9149913880488625, 12.214652635606889 ], [ -1.3561930679807008, 3.9149913880488625, 12.214652635606889 ], [ -1.6395426960524873e-7, 1.5659965542799472, 12.214652635606889 ], [ -0.0075423498195836824, 3.1696639621989946, 14.396084990041109 ], [ 1.411799356200707, 0.7507990193819902, 14.394681526453278 ], [ 4.032188670673779, 0.7705296222937466, 14.396147187052328 ], [ 2.7031703882694815, 3.137250826112402, 14.395584726727764 ], [ 0.022858917601813133, 1.552803467077991, 15.358448327039385 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAl3Ru9", "chemical_formula_reduced": "Al3HRu9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "H", "Ru" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMTE2Ng==", "lattice_vectors": [ [ 5.424770616105795, 0, 0 ], [ -2.7123858080528627, 4.697989667537831, 0 ], [ 0, 0, 24.429305271213778 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "Ru", "Ru", "Ru", "Al", "H" ], "system_name": "Hstar" } ]
[ -24189.733391570808 ]
[]
[]
[]
[]
1,223
-0.309252
-24,172.965272
-16.458868
-24,189.733392
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.257431
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9915949590609971, 1.9915949590609971 ], [ 1.9915949590609971, 0, 1.9915949590609971 ], [ 1.9915949590609971, 1.9915949590609971, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "HgTc3", "chemical_formula_reduced": "HgTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzI0Ng==", "lattice_vectors": [ [ 3.9831897181220084, 0, 0 ], [ 0, 3.9831897181220084, 0 ], [ 0, 0, 3.9831897181220084 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hg" ], "system_name": "bulk" } ]
[ -8638.520214238344 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4082703003410753, 2.439195627385685, 9.999999292331042 ], [ 1.4082703003410753, 2.439195627385685, 9.999999292331042 ], [ 2.8165405006821578, 0, 9.999999292331042 ], [ 2.8165405006821578, 1.6261304849237852, 12.299695029588701 ], [ 1.4082703003410753, 4.06532611230947, 12.299695029588701 ], [ -1.4082703003410753, 4.06532611230947, 12.299695029588701 ], [ 0, 1.6261304849237852, 12.299695029588701 ], [ 0.00009619999319222462, 3.45065245580802, 14.459363776755637 ], [ 1.5800199881868824, 0.7139653494748849, 14.45939057675374 ], [ 4.053043213178693, 0.7138422494835964, 14.459356176756176 ], [ 2.8166390006751874, 3.2522427698488587, 15.021300636989109 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Hg3Tc9", "chemical_formula_reduced": "HgTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTM5Ng==", "lattice_vectors": [ [ 5.633080601364344, 0, 0 ], [ -2.8165408006821364, 4.878391654771342, 0 ], [ 0, 0, 24.59939025917739 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hg", "Tc", "Tc", "Tc", "Hg", "Tc", "Tc", "Tc", "Hg" ], "system_name": "star" } ]
[ -25910.780740141756 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999385348508 ], [ -1.4082704003410682, 2.439195827385671, 9.999999385348508 ], [ 1.4082699003411037, 2.439195827385671, 9.999999385348508 ], [ 2.816540300682172, 0, 9.999999385348508 ], [ 2.816540136832057, 1.6261305499643168, 12.299695129588695 ], [ 1.4082697364909889, 4.0653263773499875, 12.299695129588695 ], [ -1.4082705641911828, 4.0653263773499875, 12.299695129588695 ], [ -1.6385011447628273e-7, 1.6261305499643168, 12.299695129588695 ], [ -0.006850017499117511, 3.379726317267251, 14.44624505742769 ], [ 1.5151136490020296, 0.743432924824452, 14.446389972435707 ], [ 4.122000526834469, 0.7536016541604985, 14.45437803403701 ], [ 2.80951122948853, 3.248125140943018, 14.943789815672005 ], [ 0.0010282441174798151, 4.878820177572688, 15.645151075352027 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HHg3Tc9", "chemical_formula_reduced": "HHg3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hg", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0NTcxMQ==", "lattice_vectors": [ [ 5.633080601364344, 0, 0 ], [ -2.8165408006821364, 4.878391654771342, 0 ], [ 0, 0, 24.59939025917739 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hg", "Tc", "Tc", "Tc", "Hg", "Tc", "Tc", "Tc", "Hg", "H" ], "system_name": "Hstar" } ]
[ -25927.49703829072 ]
[]
[]
[]
[]
1,225
-0.257431
-25,910.78074
-16.458868
-25,927.497038
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.47368
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9145693645118598, 1.9145693645118598 ], [ 1.9145693645118598, 0, 1.9145693645118598 ], [ 1.9145693645118598, 1.9145693645118598, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "MnTc3", "chemical_formula_reduced": "MnTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ2MQ==", "lattice_vectors": [ [ 3.8291387290237195, 0, 0 ], [ 0, 3.8291387290237195, 0 ], [ 0, 0, 3.8291387290237195 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn" ], "system_name": "bulk" } ]
[ -10042.508344682015 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3538049041954225, 2.3448589340616004, 9.999999292331042 ], [ 1.3538049041954225, 2.3448589340616004, 9.999999292331042 ], [ 2.7076099083908383, 0, 9.999999292331042 ], [ 2.7076099083908383, 1.5632392893744003, 12.210753535882816 ], [ 1.3538049041954225, 3.9080982234360007, 12.210753535882816 ], [ -1.3538049041954225, 3.9080982234360007, 12.210753535882816 ], [ 0, 1.5632392893744003, 12.210753535882816 ], [ -0.000001699999879696277, 3.124939078857746, 14.309513287360092 ], [ 1.3524713042897973, 0.7823841446330988, 14.30951148736022 ], [ 4.062750912491709, 0.7823874446328654, 14.30951008736032 ], [ 2.707607108391036, 3.1264736787491474, 14.435678778431752 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mn3Tc9", "chemical_formula_reduced": "MnTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc3NA==", "lattice_vectors": [ [ 5.41521961678169, 0, 0 ], [ -2.707609808390845, 4.689717668123215, 0 ], [ 0, 0, 24.421507271765616 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn" ], "system_name": "star" } ]
[ -30120.659903126783 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999400893532 ], [ -1.3538049041954225, 2.3448588340616077, 9.999999400893532 ], [ 1.3538049041954225, 2.3448588340616077, 9.999999400893532 ], [ 2.707609808390845, 0, 9.999999400893532 ], [ 2.7076098110984548, 1.5632392211444992, 12.210753635882808 ], [ 1.353804906903032, 3.908098055206107, 12.210753635882808 ], [ -1.3538049014878129, 3.908098055206107, 12.210753635882808 ], [ 2.707609803032085e-9, 1.5632392211444992, 12.210753635882808 ], [ 0.033603408862070916, 3.1118233090619967, 14.338162004325957 ], [ 1.3579253881235887, 0.8180310920716429, 14.338156778123402 ], [ 4.06728154256582, 0.7849996331320549, 14.302404961395915 ], [ 2.729669230776108, 3.139211316520448, 14.407477324200338 ], [ -0.6232154205873659, 4.329896458484285, 15.576773621954846 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMn3Tc9", "chemical_formula_reduced": "HMn3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzODk3NQ==", "lattice_vectors": [ [ 5.41521961678169, 0, 0 ], [ -2.707609808390845, 4.689717668123215, 0 ], [ 0, 0, 24.421507271765616 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "H" ], "system_name": "Hstar" } ]
[ -30137.592450687556 ]
[]
[]
[]
[]
1,229
-0.47368
-30,120.659903
-16.458868
-30,137.592451
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.558582
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9915949590609971, 1.9915949590609971 ], [ 1.9915949590609971, 0, 1.9915949590609971 ], [ 1.9915949590609971, 1.9915949590609971, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "HgTc3", "chemical_formula_reduced": "HgTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzI0Ng==", "lattice_vectors": [ [ 3.9831897181220084, 0, 0 ], [ 0, 3.9831897181220084, 0 ], [ 0, 0, 3.9831897181220084 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hg" ], "system_name": "bulk" } ]
[ -8638.520214238344 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4082703003410753, 2.439195627385685, 9.999999292331042 ], [ 1.4082703003410753, 2.439195627385685, 9.999999292331042 ], [ 2.8165405006821578, 0, 9.999999292331042 ], [ 2.8165405006821578, 1.6261304849237852, 12.299695029588701 ], [ 1.4082703003410753, 4.06532611230947, 12.299695029588701 ], [ -1.4082703003410753, 4.06532611230947, 12.299695029588701 ], [ 0, 1.6261304849237852, 12.299695029588701 ], [ 0.00009619999319222462, 3.45065245580802, 14.459363776755637 ], [ 1.5800199881868824, 0.7139653494748849, 14.45939057675374 ], [ 4.053043213178693, 0.7138422494835964, 14.459356176756176 ], [ 2.8166390006751874, 3.2522427698488587, 15.021300636989109 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Hg3Tc9", "chemical_formula_reduced": "HgTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTM5Ng==", "lattice_vectors": [ [ 5.633080601364344, 0, 0 ], [ -2.8165408006821364, 4.878391654771342, 0 ], [ 0, 0, 24.59939025917739 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hg", "Tc", "Tc", "Tc", "Hg", "Tc", "Tc", "Tc", "Hg" ], "system_name": "star" } ]
[ -25910.780740141756 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999385348508 ], [ -1.4082704003410682, 2.439195827385671, 9.999999385348508 ], [ 1.4082699003411037, 2.439195827385671, 9.999999385348508 ], [ 2.816540300682172, 0, 9.999999385348508 ], [ 2.816540136832057, 1.6261305499643168, 12.299695129588695 ], [ 1.4082697364909889, 4.0653263773499875, 12.299695129588695 ], [ -1.4082705641911828, 4.0653263773499875, 12.299695129588695 ], [ -1.6385011447628273e-7, 1.6261305499643168, 12.299695129588695 ], [ 0.001995231111298734, 3.438994746321216, 14.495854869157885 ], [ 1.5751064333280902, 0.7166724098343706, 14.498483240208909 ], [ 4.064227284067907, 0.7178493852401758, 14.495924411634146 ], [ 2.815889312715277, 3.2525113126366065, 14.948318391222987 ], [ 0.004400559503426105, 1.6237405527167694, 15.34755545000321 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HHg3Tc9", "chemical_formula_reduced": "HHg3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hg", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0NTcwNw==", "lattice_vectors": [ [ 5.633080601364344, 0, 0 ], [ -2.8165408006821364, 4.878391654771342, 0 ], [ 0, 0, 24.59939025917739 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Hg", "Tc", "Tc", "Tc", "Hg", "Tc", "Tc", "Tc", "Hg", "H" ], "system_name": "Hstar" } ]
[ -25927.798189397097 ]
[]
[]
[]
[]
1,231
-0.558582
-25,910.78074
-16.458868
-25,927.798189
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.257584
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.193902844744295, 2.193902844744295, 0 ], [ 2.193902844744295, 0, 1.509152493201955 ], [ 0, 2.193902844744295, 1.509152493201955 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga2Tc2", "chemical_formula_reduced": "GaTc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODUzMw==", "lattice_vectors": [ [ 4.38780568948859, 0, 0 ], [ 0, 4.38780568948859, 0 ], [ 0, 0, 3.0183047864039243 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Tc", "Tc" ], "system_name": "bulk" } ]
[ -16107.199188447412 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.5181496510314525, 2.521746821543793, 9.999999292331042 ], [ 2.662846411558612, 0, 9.999999292331042 ], [ 0.8553033394728334, 2.521746821543793, 9.999999292331042 ], [ 5.325692723117231, 3.8173614298571628, 12.163466439229177 ], [ 1.8075430720857788, 1.2956146083133695, 12.163466439229177 ], [ 2.662846411558612, 3.8173614298571628, 12.163466439229177 ], [ 4.470389483644391, 1.2956146083133695, 12.163466439229177 ], [ 3.6143451442239956, 2.590448516681987, 14.436020478407572 ], [ 0.09596799320864255, 0.06902869511505318, 14.436015778407905 ], [ 0.9524730325964353, 2.5913969166148716, 14.194005795534201 ], [ 2.7594993047187866, 0.06927309509775775, 14.194017595533365 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga6Tc6", "chemical_formula_reduced": "GaTc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Tc" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjQxNg==", "lattice_vectors": [ [ 5.325692623117239, 0, 0 ], [ 1.7106068789456528, 5.043493643087586, 0 ], [ 0, 0, 24.326933278458323 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Tc", "Tc", "Ga", "Ga", "Tc", "Tc", "Ga", "Ga", "Tc", "Tc" ], "system_name": "star" } ]
[ -48316.28956844903 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 3.4212133125127373, 2.4522645160635723, 9.999999481976028 ], [ 6.084059624071357, 2.4522645160635723, 9.999999481976028 ], [ 4.276516751985564, 4.974011337607365, 9.999999481976028 ], [ 6.939363063544183, 4.974011337607365, 9.999999481976028 ], [ 1.7106066562563687, 1.2261322580317862, 12.163466639229162 ], [ 4.373452967814988, 1.2261322580317862, 12.163466639229162 ], [ 2.565910095729195, 3.747879079575579, 12.163466639229162 ], [ 5.228756407287815, 3.747879079575579, 12.163466639229162 ], [ -0.14133818633968961, -0.10179182854320176, 14.44544240329444 ], [ 2.5629146850719793, 0.09428493625652726, 14.249334601344806 ], [ 0.9121807438309009, 2.3965801651876553, 14.249282371419056 ], [ 3.6212677107818303, 2.595979402033679, 14.439687575304221 ], [ 1.7613770305903114, 1.2625064334916045, 15.458422278665964 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HGa6Tc6", "chemical_formula_reduced": "Ga6HTc6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Tc" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3NDk0MA==", "lattice_vectors": [ [ 5.325692623117239, 0, 0 ], [ 1.7106068789456528, 5.043493643087586, 0 ], [ 0, 0, 24.326933278458323 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Tc", "Tc", "Ga", "Ga", "Tc", "Tc", "Ga", "Ga", "Tc", "Tc", "Ga", "H" ], "system_name": "Hstar" } ]
[ -48333.00602047837 ]
[]
[]
[]
[]
1,241
-0.257584
-48,316.289568
-16.458868
-48,333.00602
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.581818
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9145693645118598, 1.9145693645118598 ], [ 1.9145693645118598, 0, 1.9145693645118598 ], [ 1.9145693645118598, 1.9145693645118598, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "MnTc3", "chemical_formula_reduced": "MnTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ2MQ==", "lattice_vectors": [ [ 3.8291387290237195, 0, 0 ], [ 0, 3.8291387290237195, 0 ], [ 0, 0, 3.8291387290237195 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn" ], "system_name": "bulk" } ]
[ -10042.508344682015 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3538049041954225, 2.3448589340616004, 9.999999292331042 ], [ 1.3538049041954225, 2.3448589340616004, 9.999999292331042 ], [ 2.7076099083908383, 0, 9.999999292331042 ], [ 2.7076099083908383, 1.5632392893744003, 12.210753535882816 ], [ 1.3538049041954225, 3.9080982234360007, 12.210753535882816 ], [ -1.3538049041954225, 3.9080982234360007, 12.210753535882816 ], [ 0, 1.5632392893744003, 12.210753535882816 ], [ -0.000001699999879696277, 3.124939078857746, 14.309513287360092 ], [ 1.3524713042897973, 0.7823841446330988, 14.30951148736022 ], [ 4.062750912491709, 0.7823874446328654, 14.30951008736032 ], [ 2.707607108391036, 3.1264736787491474, 14.435678778431752 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mn3Tc9", "chemical_formula_reduced": "MnTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc3NA==", "lattice_vectors": [ [ 5.41521961678169, 0, 0 ], [ -2.707609808390845, 4.689717668123215, 0 ], [ 0, 0, 24.421507271765616 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn" ], "system_name": "star" } ]
[ -30120.659903126783 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999400893532 ], [ -1.3538049041954225, 2.3448588340616077, 9.999999400893532 ], [ 1.3538049041954225, 2.3448588340616077, 9.999999400893532 ], [ 2.707609808390845, 0, 9.999999400893532 ], [ 2.7076098110984548, 1.5632392211444992, 12.210753635882808 ], [ 1.353804906903032, 3.908098055206107, 12.210753635882808 ], [ -1.3538049014878129, 3.908098055206107, 12.210753635882808 ], [ 2.707609803032085e-9, 1.5632392211444992, 12.210753635882808 ], [ 0.000034243141246781406, 3.1831633551958167, 14.344913818441384 ], [ 1.3993736198661457, 0.755374963315863, 14.346021529168215 ], [ 4.012288509002447, 0.7532698569181487, 14.344942977721066 ], [ 2.7000535084115413, 3.130929106288707, 14.437385147502212 ], [ -0.0031921257531630776, 1.5649574539728992, 15.416196961018924 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMn3Tc9", "chemical_formula_reduced": "HMn3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzODk3MQ==", "lattice_vectors": [ [ 5.41521961678169, 0, 0 ], [ -2.707609808390845, 4.689717668123215, 0 ], [ 0, 0, 24.421507271765616 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "H" ], "system_name": "Hstar" } ]
[ -30137.70058845492 ]
[]
[]
[]
[]
1,244
-0.581818
-30,120.659903
-16.458868
-30,137.700588
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.425211
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.010669457711154, 2.010669457711154 ], [ 2.010669457711154, 0, 2.010669457711154 ], [ 2.010669457711154, 2.010669457711154, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PbRu3", "chemical_formula_reduced": "PbRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pb", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEwOA==", "lattice_vectors": [ [ 4.021338715422322, 0, 0 ], [ 0, 4.021338715422322, 0 ], [ 0, 0, 4.021338715422322 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb" ], "system_name": "bulk" } ]
[ -10222.005303195292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4217579993865925, 2.462557125732464, 9.999999292331042 ], [ 1.4217579993865925, 2.462557125732464, 9.999999292331042 ], [ 2.8435160987731782, 0, 9.999999292331042 ], [ 2.8435160987731782, 1.6417047838216403, 12.321720428030034 ], [ 1.4217579993865925, 4.104261909554104, 12.321720428030034 ], [ -1.4217579993865925, 4.104261909554104, 12.321720428030034 ], [ 0, 1.6417047838216403, 12.321720428030034 ], [ 0.00002159999847143505, 3.392258159940403, 14.457433376892247 ], [ 1.5160019927172372, 0.7664126457633523, 14.4574184768933 ], [ 4.171019904829849, 0.7663814457655603, 14.4574311768924 ], [ 2.8435347987718553, 3.283392167644512, 15.017047337290101 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pb3Ru9", "chemical_formula_reduced": "PbRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pb", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTEwMw==", "lattice_vectors": [ [ 5.687032597546328, 0, 0 ], [ -2.8435157987731996, 4.9251146514649, 0 ], [ 0, 0, 24.64344125606004 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb", "Ru", "Ru", "Ru", "Pb", "Ru", "Ru", "Ru", "Pb" ], "system_name": "star" } ]
[ -30662.75708486658 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999457599255 ], [ -1.4217578993865998, 2.46255732573245, 9.999999457599255 ], [ 1.4217583993865643, 2.46255732573245, 9.999999457599255 ], [ 2.843516298773164, 0, 9.999999457599255 ], [ 2.8435164682833354, 1.6417048821799283, 12.32172062803002 ], [ 1.4217585688967356, 4.104262207912378, 12.32172062803002 ], [ -1.4217577298764288, 4.104262207912378, 12.32172062803002 ], [ 1.6951017089983367e-7, 1.6417048821799283, 12.32172062803002 ], [ -0.10898818768427465, 3.2932459275353416, 14.485071561105718 ], [ 1.3760044160835447, 0.7218156179798707, 14.485015965502246 ], [ 4.2077308006588385, 0.788062049701801, 14.477314545101548 ], [ 2.723928153966071, 3.214824435090863, 14.984631573396763 ], [ -0.036082421608109705, 4.904359154498861, 15.420514288871422 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPb3Ru9", "chemical_formula_reduced": "HPb3Ru9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pb", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzMzQ5OA==", "lattice_vectors": [ [ 5.687032597546328, 0, 0 ], [ -2.8435157987731996, 4.9251146514649, 0 ], [ 0, 0, 24.64344125606004 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb", "Ru", "Ru", "Ru", "Pb", "Ru", "Ru", "Ru", "Pb", "H" ], "system_name": "Hstar" } ]
[ -30679.64116323829 ]
[]
[]
[]
[]
1,248
-0.425211
-30,662.757085
-16.458868
-30,679.641163
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.452567
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.010669457711154, 2.010669457711154 ], [ 2.010669457711154, 0, 2.010669457711154 ], [ 2.010669457711154, 2.010669457711154, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PbRu3", "chemical_formula_reduced": "PbRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pb", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEwOA==", "lattice_vectors": [ [ 4.021338715422322, 0, 0 ], [ 0, 4.021338715422322, 0 ], [ 0, 0, 4.021338715422322 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb" ], "system_name": "bulk" } ]
[ -10222.005303195292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4217579993865925, 2.462557125732464, 9.999999292331042 ], [ 1.4217579993865925, 2.462557125732464, 9.999999292331042 ], [ 2.8435160987731782, 0, 9.999999292331042 ], [ 2.8435160987731782, 1.6417047838216403, 12.321720428030034 ], [ 1.4217579993865925, 4.104261909554104, 12.321720428030034 ], [ -1.4217579993865925, 4.104261909554104, 12.321720428030034 ], [ 0, 1.6417047838216403, 12.321720428030034 ], [ 0.00002159999847143505, 3.392258159940403, 14.457433376892247 ], [ 1.5160019927172372, 0.7664126457633523, 14.4574184768933 ], [ 4.171019904829849, 0.7663814457655603, 14.4574311768924 ], [ 2.8435347987718553, 3.283392167644512, 15.017047337290101 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pb3Ru9", "chemical_formula_reduced": "PbRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pb", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTEwMw==", "lattice_vectors": [ [ 5.687032597546328, 0, 0 ], [ -2.8435157987731996, 4.9251146514649, 0 ], [ 0, 0, 24.64344125606004 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb", "Ru", "Ru", "Ru", "Pb", "Ru", "Ru", "Ru", "Pb" ], "system_name": "star" } ]
[ -30662.75708486658 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999457599255 ], [ -1.4217578993865998, 2.46255732573245, 9.999999457599255 ], [ 1.4217583993865643, 2.46255732573245, 9.999999457599255 ], [ 2.843516298773164, 0, 9.999999457599255 ], [ 2.8435164682833354, 1.6417048821799283, 12.32172062803002 ], [ 1.4217585688967356, 4.104262207912378, 12.32172062803002 ], [ -1.4217577298764288, 4.104262207912378, 12.32172062803002 ], [ 1.6951017089983367e-7, 1.6417048821799283, 12.32172062803002 ], [ -0.02296211007770399, 3.3950439940117634, 14.48606631825546 ], [ 1.506043684875052, 0.7720512111863984, 14.499049247055833 ], [ 4.157031507535972, 0.7847011908645586, 14.48601116623393 ], [ 2.816164853259445, 3.299045570169894, 15.000482530533958 ], [ -0.00615423445636698, 1.645092770046378, 15.275045804821229 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPb3Ru9", "chemical_formula_reduced": "HPb3Ru9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pb", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzMzQ5NA==", "lattice_vectors": [ [ 5.687032597546328, 0, 0 ], [ -2.8435157987731996, 4.9251146514649, 0 ], [ 0, 0, 24.64344125606004 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb", "Ru", "Ru", "Ru", "Pb", "Ru", "Ru", "Ru", "Pb", "H" ], "system_name": "Hstar" } ]
[ -30679.66851897855 ]
[]
[]
[]
[]
1,251
-0.452567
-30,662.757085
-16.458868
-30,679.668519
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.072523
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.010669457711154, 2.010669457711154 ], [ 2.010669457711154, 0, 2.010669457711154 ], [ 2.010669457711154, 2.010669457711154, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PbRu3", "chemical_formula_reduced": "PbRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pb", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEwOA==", "lattice_vectors": [ [ 4.021338715422322, 0, 0 ], [ 0, 4.021338715422322, 0 ], [ 0, 0, 4.021338715422322 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb" ], "system_name": "bulk" } ]
[ -10222.005303195292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4217579993865925, 2.462557125732464, 9.999999292331042 ], [ 1.4217579993865925, 2.462557125732464, 9.999999292331042 ], [ 2.8435160987731782, 0, 9.999999292331042 ], [ 2.8435160987731782, 1.6417047838216403, 12.321720428030034 ], [ 1.4217579993865925, 4.104261909554104, 12.321720428030034 ], [ -1.4217579993865925, 4.104261909554104, 12.321720428030034 ], [ 0, 1.6417047838216403, 12.321720428030034 ], [ 0.00002159999847143505, 3.392258159940403, 14.457433376892247 ], [ 1.5160019927172372, 0.7664126457633523, 14.4574184768933 ], [ 4.171019904829849, 0.7663814457655603, 14.4574311768924 ], [ 2.8435347987718553, 3.283392167644512, 15.017047337290101 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pb3Ru9", "chemical_formula_reduced": "PbRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pb", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTEwMw==", "lattice_vectors": [ [ 5.687032597546328, 0, 0 ], [ -2.8435157987731996, 4.9251146514649, 0 ], [ 0, 0, 24.64344125606004 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb", "Ru", "Ru", "Ru", "Pb", "Ru", "Ru", "Ru", "Pb" ], "system_name": "star" } ]
[ -30662.75708486658 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999457599255 ], [ -1.4217578993865998, 2.46255732573245, 9.999999457599255 ], [ 1.4217583993865643, 2.46255732573245, 9.999999457599255 ], [ 2.843516298773164, 0, 9.999999457599255 ], [ 2.8435164682833354, 1.6417048821799283, 12.32172062803002 ], [ 1.4217585688967356, 4.104262207912378, 12.32172062803002 ], [ -1.4217577298764288, 4.104262207912378, 12.32172062803002 ], [ 1.6951017089983367e-7, 1.6417048821799283, 12.32172062803002 ], [ -0.20522103479997456, 3.0889323137303033, 14.680333572176817 ], [ 1.5866620860355984, 0.6274766524184369, 14.42966206490041 ], [ 4.1066984586325095, 0.8586712366340626, 14.476438914346838 ], [ 2.6191797226446405, 3.3113662665326866, 15.047213518536203 ], [ -0.2696605390101996, 3.2343872564426728, 16.29379982585117 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPb3Ru9", "chemical_formula_reduced": "HPb3Ru9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pb", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzMzQ5Ng==", "lattice_vectors": [ [ 5.687032597546328, 0, 0 ], [ -2.8435157987731996, 4.9251146514649, 0 ], [ 0, 0, 24.64344125606004 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "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", "Pb", "Ru", "Ru", "Ru", "Pb", "Ru", "Ru", "Ru", "Pb", "H" ], "system_name": "Hstar" } ]
[ -30679.143429611737 ]
[]
[]
[]
[]
1,254
0.072523
-30,662.757085
-16.458868
-30,679.14343
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.547686
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9145693645118598, 1.9145693645118598 ], [ 1.9145693645118598, 0, 1.9145693645118598 ], [ 1.9145693645118598, 1.9145693645118598, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "MnTc3", "chemical_formula_reduced": "MnTc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ2MQ==", "lattice_vectors": [ [ 3.8291387290237195, 0, 0 ], [ 0, 3.8291387290237195, 0 ], [ 0, 0, 3.8291387290237195 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn" ], "system_name": "bulk" } ]
[ -10042.508344682015 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3538049041954225, 2.3448589340616004, 9.999999292331042 ], [ 1.3538049041954225, 2.3448589340616004, 9.999999292331042 ], [ 2.7076099083908383, 0, 9.999999292331042 ], [ 2.7076099083908383, 1.5632392893744003, 12.210753535882816 ], [ 1.3538049041954225, 3.9080982234360007, 12.210753535882816 ], [ -1.3538049041954225, 3.9080982234360007, 12.210753535882816 ], [ 0, 1.5632392893744003, 12.210753535882816 ], [ -0.000001699999879696277, 3.124939078857746, 14.309513287360092 ], [ 1.3524713042897973, 0.7823841446330988, 14.30951148736022 ], [ 4.062750912491709, 0.7823874446328654, 14.30951008736032 ], [ 2.707607108391036, 3.1264736787491474, 14.435678778431752 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mn3Tc9", "chemical_formula_reduced": "MnTc3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Tc" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTc3NA==", "lattice_vectors": [ [ 5.41521961678169, 0, 0 ], [ -2.707609808390845, 4.689717668123215, 0 ], [ 0, 0, 24.421507271765616 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn" ], "system_name": "star" } ]
[ -30120.659903126783 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999400893532 ], [ -1.3538049041954225, 2.3448588340616077, 9.999999400893532 ], [ 1.3538049041954225, 2.3448588340616077, 9.999999400893532 ], [ 2.707609808390845, 0, 9.999999400893532 ], [ 2.7076098110984548, 1.5632392211444992, 12.210753635882808 ], [ 1.353804906903032, 3.908098055206107, 12.210753635882808 ], [ -1.3538049014878129, 3.908098055206107, 12.210753635882808 ], [ 2.707609803032085e-9, 1.5632392211444992, 12.210753635882808 ], [ 0.029473865271485877, 3.080453965789192, 14.335734384395609 ], [ 1.3298021246538947, 0.8252632510689035, 14.33663917681852 ], [ 4.031885584998593, 0.7580214554109029, 14.305126445323266 ], [ 2.7218548305994292, 3.1349561574708886, 14.397105070474888 ], [ -1.2819521773217475, 3.9457557752440504, 15.411154457040466 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMn3Tc9", "chemical_formula_reduced": "HMn3Tc9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzODk3Mw==", "lattice_vectors": [ [ 5.41521961678169, 0, 0 ], [ -2.707609808390845, 4.689717668123215, 0 ], [ 0, 0, 24.421507271765616 ] ], "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "Tc", "Tc", "Tc", "Mn", "H" ], "system_name": "Hstar" } ]
[ -30137.666456944025 ]
[]
[]
[]
[]
1,260
-0.547686
-30,120.659903
-16.458868
-30,137.666457
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.427581
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9827941596838023, 1.9827941596838023 ], [ 1.9827941596838023, 0, 1.9827941596838023 ], [ 1.9827941596838023, 1.9827941596838023, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ru3Sn", "chemical_formula_reduced": "Ru3Sn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ru", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAxMQ==", "lattice_vectors": [ [ 3.9655887193675765, 0, 0 ], [ 0, 3.9655887193675765, 0 ], [ 0, 0, 3.9655887193675765 ] ], "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": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Sn" ], "system_name": "bulk" } ]
[ -10151.238496393553 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4020472007814648, 2.42841692814846, 9.999999292331042 ], [ 1.4020472007814648, 2.42841692814846, 9.999999292331042 ], [ 2.8040944015629297, 0, 9.999999292331042 ], [ 2.8040944015629297, 1.618944585432309, 12.289532730307856 ], [ 1.4020472007814648, 4.047361613580763, 12.289532730307856 ], [ -1.4020472007814648, 4.047361613580763, 12.289532730307856 ], [ 0, 1.618944585432309, 12.289532730307856 ], [ -0.00009939999296577056, 3.290609567133759, 14.445143477761965 ], [ 1.447673697552619, 0.7830960445827199, 14.44510327776481 ], [ 4.160463405576899, 0.7831807445767259, 14.445136377762466 ], [ 2.8039747015714007, 3.2379265708619713, 14.758349555597341 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ru9Sn3", "chemical_formula_reduced": "Ru3Sn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ru", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA2Ng==", "lattice_vectors": [ [ 5.608188603125874, 0, 0 ], [ -2.804094801562901, 4.856833656296935, 0 ], [ 0, 0, 24.579065260615724 ] ], "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": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Sn", "Ru", "Ru", "Ru", "Sn", "Ru", "Ru", "Ru", "Sn" ], "system_name": "star" } ]
[ -30449.056097254936 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999190154737 ], [ -1.4020474007814505, 2.4284168281484675, 9.999999190154737 ], [ 1.4020469007814864, 2.4284168281484675, 9.999999190154737 ], [ 2.804094301562937, 0, 9.999999190154737 ], [ 2.804094137700377, 1.6189445504800337, 12.289532630307862 ], [ 1.4020467369189262, 4.047361378628501, 12.289532630307862 ], [ -1.402047564644011, 4.047361378628501, 12.289532630307862 ], [ -1.6386256029843338e-7, 1.6189445504800337, 12.289532630307862 ], [ -0.02002784470261809, 3.3165823562502457, 14.471837440355026 ], [ 1.4644308506841965, 0.7734111862846553, 14.479285880291604 ], [ 4.127921758014169, 0.7873921016455073, 14.471752495105486 ], [ 2.779749479023489, 3.251897476858412, 14.729376738681367 ], [ 0.0037918775853426068, 1.616713024831478, 15.316970459991134 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRu9Sn3", "chemical_formula_reduced": "HRu9Sn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ru", "Sn" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0NDIyOQ==", "lattice_vectors": [ [ 5.608188603125874, 0, 0 ], [ -2.804094801562901, 4.856833656296935, 0 ], [ 0, 0, 24.579065260615724 ] ], "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": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Sn", "Ru", "Ru", "Ru", "Sn", "Ru", "Ru", "Ru", "Sn", "H" ], "system_name": "Hstar" } ]
[ -30465.942545466078 ]
[]
[]
[]
[]
1,287
-0.427581
-30,449.056097
-16.458868
-30,465.942545
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]