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*
-0.582084
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8764573672089275, 1.8764573672089275 ], [ 1.8764573672089275, 0, 1.8764573672089275 ], [ 1.8764573672089275, 1.8764573672089275, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgCr3", "chemical_formula_reduced": "AgCr3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAzOA==", "lattice_vectors": [ [ 3.752914734417855, 0, 0 ], [ 0, 3.752914734417855, 0 ], [ 0, 0, 3.752914734417855 ] ], "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": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ag" ], "system_name": "bulk" } ]
[ -11230.358877887922 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.326855706102534, 2.2981815373648153, 9.999999292331042 ], [ 1.326855706102534, 2.2981815373648153, 9.999999292331042 ], [ 2.653711412205068, 0, 9.999999292331042 ], [ 2.653711412205068, 1.5321209915765457, 12.166745638997119 ], [ 1.326855706102534, 3.830302528941361, 12.166745638997119 ], [ -1.326855706102534, 3.830302528941361, 12.166745638997119 ], [ 0, 1.5321209915765457, 12.166745638997119 ], [ -0.00007049999501093385, 3.3034018662284876, 14.16978459724826 ], [ 1.533915991449519, 0.6464279542542971, 14.169782497248407 ], [ 3.773379632969618, 0.6464371542536461, 14.16972919725218 ], [ 2.6536723122078345, 3.0642128831551507, 14.719655558335596 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cr9", "chemical_formula_reduced": "AgCr3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTEyMA==", "lattice_vectors": [ [ 5.307422624410149, 0, 0 ], [ -2.6537118122050396, 4.596362674729659, 0 ], [ 0, 0, 24.333491277994238 ] ], "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": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ag", "Cr", "Cr", "Cr", "Ag", "Cr", "Cr", "Cr", "Ag" ], "system_name": "star" } ]
[ -33684.60037233185 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999303005586 ], [ -1.3268559061025198, 2.2981813373648294, 9.999999303005586 ], [ 1.3268554061025548, 2.2981813373648294, 9.999999303005586 ], [ 2.6537113122050746, 0, 9.999999303005586 ], [ 2.653711148192131, 1.532120890044432, 12.166745638997119 ], [ 1.3268552420896111, 3.8303022274092617, 12.166745638997119 ], [ -1.3268560701154635, 3.8303022274092617, 12.166745638997119 ], [ -1.6401294367085484e-7, 1.532120890044432, 12.166745638997119 ], [ -0.39557720912378214, 3.1423054477130363, 14.204792334287271 ], [ 1.1344606495242298, 0.411801387938984, 14.198526849619048 ], [ 3.5592322448321676, 0.5617636541062523, 14.055692005501735 ], [ 2.2429874824114044, 2.856633610927513, 14.767000251819063 ], [ -0.8713606577883493, 4.154296959624284, 15.565501845760634 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAg3Cr9", "chemical_formula_reduced": "Ag3Cr9H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cr", "H" ], "elements_ratios": [ 0.23076923076923078, 0.6923076923076923, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0NjU5Mw==", "lattice_vectors": [ [ 5.307422624410149, 0, 0 ], [ -2.6537118122050396, 4.596362674729659, 0 ], [ 0, 0, 24.333491277994238 ] ], "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": [ "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 } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ag", "Cr", "Cr", "Cr", "Ag", "Cr", "Cr", "Cr", "Ag", "H" ], "system_name": "Hstar" } ]
[ -33701.64132365127 ]
[]
[]
[]
[]
618
-0.582084
-33,684.600372
-16.458868
-33,701.641324
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.848442
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8764573672089275, 1.8764573672089275 ], [ 1.8764573672089275, 0, 1.8764573672089275 ], [ 1.8764573672089275, 1.8764573672089275, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgCr3", "chemical_formula_reduced": "AgCr3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAzOA==", "lattice_vectors": [ [ 3.752914734417855, 0, 0 ], [ 0, 3.752914734417855, 0 ], [ 0, 0, 3.752914734417855 ] ], "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": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ag" ], "system_name": "bulk" } ]
[ -11230.358877887922 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.326855706102534, 2.2981815373648153, 9.999999292331042 ], [ 1.326855706102534, 2.2981815373648153, 9.999999292331042 ], [ 2.653711412205068, 0, 9.999999292331042 ], [ 2.653711412205068, 1.5321209915765457, 12.166745638997119 ], [ 1.326855706102534, 3.830302528941361, 12.166745638997119 ], [ -1.326855706102534, 3.830302528941361, 12.166745638997119 ], [ 0, 1.5321209915765457, 12.166745638997119 ], [ -0.00007049999501093385, 3.3034018662284876, 14.16978459724826 ], [ 1.533915991449519, 0.6464279542542971, 14.169782497248407 ], [ 3.773379632969618, 0.6464371542536461, 14.16972919725218 ], [ 2.6536723122078345, 3.0642128831551507, 14.719655558335596 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Cr9", "chemical_formula_reduced": "AgCr3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Cr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTEyMA==", "lattice_vectors": [ [ 5.307422624410149, 0, 0 ], [ -2.6537118122050396, 4.596362674729659, 0 ], [ 0, 0, 24.333491277994238 ] ], "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": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ag", "Cr", "Cr", "Cr", "Ag", "Cr", "Cr", "Cr", "Ag" ], "system_name": "star" } ]
[ -33684.60037233185 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999303005586 ], [ -1.3268559061025198, 2.2981813373648294, 9.999999303005586 ], [ 1.3268554061025548, 2.2981813373648294, 9.999999303005586 ], [ 2.6537113122050746, 0, 9.999999303005586 ], [ 2.653711148192131, 1.532120890044432, 12.166745638997119 ], [ 1.3268552420896111, 3.8303022274092617, 12.166745638997119 ], [ -1.3268560701154635, 3.8303022274092617, 12.166745638997119 ], [ -1.6401294367085484e-7, 1.532120890044432, 12.166745638997119 ], [ -0.0056031609706561625, 3.2518356671248023, 14.128095092124843 ], [ 1.4865834572194196, 0.6673832697689074, 14.128073556985063 ], [ 3.817590642661859, 0.6720191933371785, 14.13375973422643 ], [ 2.6470835210409627, 3.0604577050114634, 14.653601705101215 ], [ -0.005198958251125152, 4.59330095022113, 15.36019129812388 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAg3Cr9", "chemical_formula_reduced": "Ag3Cr9H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Cr", "H" ], "elements_ratios": [ 0.23076923076923078, 0.6923076923076923, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1NzA1Nw==", "lattice_vectors": [ [ 5.307422624410149, 0, 0 ], [ -2.6537118122050396, 4.596362674729659, 0 ], [ 0, 0, 24.333491277994238 ] ], "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": [ "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 } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ag", "Cr", "Cr", "Cr", "Ag", "Cr", "Cr", "Cr", "Ag", "H" ], "system_name": "Hstar" } ]
[ -33701.90768228224 ]
[]
[]
[]
[]
621
-0.848442
-33,684.600372
-16.458868
-33,701.907682
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.963151
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8053309722423223, 1.8053309722423223 ], [ 1.8053309722423223, 0, 1.8053309722423223 ], [ 1.8053309722423223, 1.8053309722423223, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Cu", "chemical_formula_reduced": "Cr3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzMzNQ==", "lattice_vectors": [ [ 3.6106617444846587, 0, 0 ], [ 0, 3.6106617444846587, 0 ], [ 0, 0, 3.6106617444846587 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cu" ], "system_name": "bulk" } ]
[ -12705.114729027659 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2765617096616841, 2.21106984352944, 9.999999292331042 ], [ 1.2765617096616841, 2.21106984352944, 9.999999292331042 ], [ 2.553123519323361, 0, 9.999999292331042 ], [ 2.553123519323361, 1.474046495686298, 12.08461584480919 ], [ 1.2765617096616841, 3.685116339215738, 12.08461584480919 ], [ -1.2765617096616841, 3.685116339215738, 12.08461584480919 ], [ 0, 1.474046495686298, 12.08461584480919 ], [ 0.00004329999693579341, 3.009495987027296, 14.053985405443008 ], [ 1.3297316058990154, 0.7063986500103568, 14.054005405441593 ], [ 3.776573032743631, 0.7063807500116236, 14.053994805442343 ], [ 2.5531598193207925, 2.9482078913644645, 14.318572986718966 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr9Cu3", "chemical_formula_reduced": "Cr3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU1Mg==", "lattice_vectors": [ [ 5.10624663864675, 0, 0 ], [ -2.55312381932334, 4.42213968705888, 0 ], [ 0, 0, 24.169231289618406 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cu", "Cr", "Cr", "Cr", "Cu", "Cr", "Cr", "Cr", "Cu" ], "system_name": "star" } ]
[ -38107.81455049618 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999095586869 ], [ -1.27656190966167, 2.21106984352944, 9.999999095586869 ], [ 1.276561409661705, 2.21106984352944, 9.999999095586869 ], [ 2.553123319323375, 0, 9.999999095586869 ], [ 2.5531231552098435, 1.4740465608789133, 12.084615644809203 ], [ 1.2765612455481734, 3.6851164044083533, 12.084615644809203 ], [ -1.2765620737752017, 3.6851164044083533, 12.084615644809203 ], [ -1.6411353154222041e-7, 1.4740465608789133, 12.084615644809203 ], [ 0.0017319229726129315, 3.03460682339262, 14.072914665342338 ], [ 1.3504056409445606, 0.6944749138877426, 14.075488132582363 ], [ 3.7557150051018007, 0.6924085674097517, 14.072864876725882 ], [ 2.5521463549810965, 2.9486624103325796, 14.308687208418757 ], [ -0.00045852893560638375, 1.4743953217696126, 15.095438973989076 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr9Cu3", "chemical_formula_reduced": "Cr9Cu3H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Cu", "H" ], "elements_ratios": [ 0.6923076923076923, 0.23076923076923078, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMzc4Ng==", "lattice_vectors": [ [ 5.10624663864675, 0, 0 ], [ -2.55312381932334, 4.42213968705888, 0 ], [ 0, 0, 24.169231289618406 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cu", "Cr", "Cr", "Cr", "Cu", "Cr", "Cr", "Cr", "Cu", "H" ], "system_name": "Hstar" } ]
[ -38125.236569354965 ]
[]
[]
[]
[]
622
-0.963151
-38,107.81455
-16.458868
-38,125.236569
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.550843
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.7139853787065666, 1.7139853787065666, 0 ], [ 1.7139853787065666, 0, 2.030195056329388 ], [ 0, 1.7139853787065666, 2.030195056329388 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Cu2", "chemical_formula_reduced": "CrCu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE5OA==", "lattice_vectors": [ [ 3.4279707574131333, 0, 0 ], [ 0, 3.4279707574131333, 0 ], [ 0, 0, 4.060389712658804 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cu", "Cu" ], "system_name": "bulk" } ]
[ -15815.93742238021 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.4239411284651986, 0, 9.999999292331042 ], [ 1.2119705142326027, 2.3644769326732957, 9.999999292331042 ], [ -1.2119705142326027, 2.3644769326732957, 9.999999292331042 ], [ 2.4239411284651986, 1.242450312075642, 12.081298745043929 ], [ 0, 1.242450312075642, 12.081298745043929 ], [ -1.2119705142326027, 3.6069272447489373, 12.081298745043929 ], [ 1.2119705142326027, 3.6069272447489373, 12.081298745043929 ], [ 0.000027399998060987053, 2.4181390288757956, 14.029181507198302 ], [ 2.4239481284647035, 2.418024828883877, 14.029139807201256 ], [ 3.635869942700752, 0.10287559271981313, 14.241978292139336 ], [ 1.212197314216553, 0.10287509271984852, 14.241972992139711 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Cu6", "chemical_formula_reduced": "CrCu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Cu" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTgwNA==", "lattice_vectors": [ [ 4.847882656930369, 0, 0 ], [ -2.42394082846522, 4.728953665346605, 0 ], [ 0, 0, 24.162597290087874 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cu", "Cu", "Cr", "Cr", "Cu", "Cu", "Cr", "Cr", "Cu", "Cu" ], "system_name": "star" } ]
[ -47441.489628628726 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 3.316993354485186, 1.023609712784518, 9.99999917908169 ], [ 0.6599980425125099, 1.023609712784518, 9.99999917908169 ], [ 1.7656624642680656, 3.1806900601346273, 9.99999917908169 ], [ 4.422657776240742, 3.1806900601346273, 9.99999917908169 ], [ 2.2113288843577115, 1.5903450279102334, 12.081298645043937 ], [ 4.868324196330388, 1.5903450279102334, 12.081298645043937 ], [ 3.316993306113267, 3.7474253752603426, 12.081298645043937 ], [ 5.973988618085943, 3.7474253752603426, 12.081298645043937 ], [ 2.647060957037935, 0.004917202704926804, 14.214838588688647 ], [ 0.011477281629353346, -0.0495427730768885, 14.050294442280796 ], [ 1.1525739026732662, 2.1767251239805865, 14.050288594932251 ], [ 3.757715001232969, 2.1597978112867366, 14.240359655523578 ], [ 0.5395358948969878, 1.0853688990147499, 15.298624973002159 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Cu6", "chemical_formula_reduced": "Cr6Cu6H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Cu", "H" ], "elements_ratios": [ 0.46153846153846156, 0.46153846153846156, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MTIzNw==", "lattice_vectors": [ [ 5.313990623945353, 0, 0 ], [ 2.211328843511111, 4.3141606947002185, 0 ], [ 0, 0, 24.162597290087874 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cu", "Cu", "Cr", "Cr", "Cu", "Cr", "Cu", "Cu", "Cr", "Cr", "Cu", "H" ], "system_name": "Hstar" } ]
[ -47458.49933910255 ]
[]
[]
[]
[]
625
-0.550843
-47,441.489629
-16.458868
-47,458.499339
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.689229
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8053309722423223, 1.8053309722423223 ], [ 1.8053309722423223, 0, 1.8053309722423223 ], [ 1.8053309722423223, 1.8053309722423223, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Cu", "chemical_formula_reduced": "Cr3Cu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzMzNQ==", "lattice_vectors": [ [ 3.6106617444846587, 0, 0 ], [ 0, 3.6106617444846587, 0 ], [ 0, 0, 3.6106617444846587 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cu" ], "system_name": "bulk" } ]
[ -12705.114729027659 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2765617096616841, 2.21106984352944, 9.999999292331042 ], [ 1.2765617096616841, 2.21106984352944, 9.999999292331042 ], [ 2.553123519323361, 0, 9.999999292331042 ], [ 2.553123519323361, 1.474046495686298, 12.08461584480919 ], [ 1.2765617096616841, 3.685116339215738, 12.08461584480919 ], [ -1.2765617096616841, 3.685116339215738, 12.08461584480919 ], [ 0, 1.474046495686298, 12.08461584480919 ], [ 0.00004329999693579341, 3.009495987027296, 14.053985405443008 ], [ 1.3297316058990154, 0.7063986500103568, 14.054005405441593 ], [ 3.776573032743631, 0.7063807500116236, 14.053994805442343 ], [ 2.5531598193207925, 2.9482078913644645, 14.318572986718966 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr9Cu3", "chemical_formula_reduced": "Cr3Cu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Cu" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTU1Mg==", "lattice_vectors": [ [ 5.10624663864675, 0, 0 ], [ -2.55312381932334, 4.42213968705888, 0 ], [ 0, 0, 24.169231289618406 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cu", "Cr", "Cr", "Cr", "Cu", "Cr", "Cr", "Cr", "Cu" ], "system_name": "star" } ]
[ -38107.81455049618 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999095586869 ], [ -1.27656190966167, 2.21106984352944, 9.999999095586869 ], [ 1.276561409661705, 2.21106984352944, 9.999999095586869 ], [ 2.553123319323375, 0, 9.999999095586869 ], [ 2.5531231552098435, 1.4740465608789133, 12.084615644809203 ], [ 1.2765612455481734, 3.6851164044083533, 12.084615644809203 ], [ -1.2765620737752017, 3.6851164044083533, 12.084615644809203 ], [ -1.6411353154222041e-7, 1.4740465608789133, 12.084615644809203 ], [ -0.05423455920413933, 2.984993878639194, 14.072782290462566 ], [ 1.2661386256928715, 0.6767980693875383, 14.073620914449853 ], [ 3.700508893483107, 0.6709383363096134, 14.020666732925083 ], [ 2.489440427237324, 2.9139496795248325, 14.353949749608688 ], [ -1.1766484004563824, 3.747084913578774, 15.244563179384484 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr9Cu3", "chemical_formula_reduced": "Cr9Cu3H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Cu", "H" ], "elements_ratios": [ 0.6923076923076923, 0.23076923076923078, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMzc4OQ==", "lattice_vectors": [ [ 5.10624663864675, 0, 0 ], [ -2.55312381932334, 4.42213968705888, 0 ], [ 0, 0, 24.169231289618406 ] ], "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": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cu", "Cr", "Cr", "Cr", "Cu", "Cr", "Cr", "Cr", "Cu", "H" ], "system_name": "Hstar" } ]
[ -38124.9626471838 ]
[]
[]
[]
[]
626
-0.689229
-38,107.81455
-16.458868
-38,124.962647
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.654136
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.825932270784432, 1.825932270784432 ], [ 1.825932270784432, 0, 1.825932270784432 ], [ 1.825932270784432, 1.825932270784432, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Zn", "chemical_formula_reduced": "Cr3Zn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Zn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA2OQ==", "lattice_vectors": [ [ 3.65186474156885, 0, 0 ], [ 0, 3.65186474156885, 0 ], [ 0, 0, 3.65186474156885 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Zn" ], "system_name": "bulk" } ]
[ -13491.92743777241 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2911291086307946, 2.236301141743899, 9.999999292331042 ], [ 1.2911291086307946, 2.236301141743899, 9.999999292331042 ], [ 2.582258217261589, 0, 9.999999292331042 ], [ 2.582258217261589, 1.490867494495928, 12.108404243125758 ], [ 1.2911291086307946, 3.727168636239827, 12.108404243125758 ], [ -1.2911291086307946, 3.727168636239827, 12.108404243125758 ], [ 0, 1.490867494495928, 12.108404243125758 ], [ -0.000016499998832346222, 3.1221750790533456, 14.102947901978084 ], [ 1.4127763000221998, 0.6751207522237966, 14.102931401979253 ], [ 3.7517185345025066, 0.6751280522232801, 14.102904201981177 ], [ 2.582361317254293, 2.981613089000482, 14.573442468682643 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr9Zn3", "chemical_formula_reduced": "Cr3Zn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Zn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTAyNw==", "lattice_vectors": [ [ 5.164516634523164, 0, 0 ], [ -2.5822578172616173, 4.47260268348777, 0 ], [ 0, 0, 24.216808286251528 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Zn", "Cr", "Cr", "Cr", "Zn", "Cr", "Cr", "Cr", "Zn" ], "system_name": "star" } ]
[ -40469.06485231959 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999187317238 ], [ -1.2911289086308086, 2.236301341743885, 9.999999187317238 ], [ 1.2911294086307732, 2.236301341743885, 9.999999187317238 ], [ 2.582258317261582, 0, 9.999999187317238 ], [ 2.582258486510495, 1.4908675596717225, 12.108404143125764 ], [ 1.291129577879686, 3.7271689014156073, 12.108404143125764 ], [ -1.2911287393818958, 3.7271689014156073, 12.108404143125764 ], [ 1.6924891288461197e-7, 1.4908675596717225, 12.108404143125764 ], [ -0.17018207573382504, 3.1259946654541904, 14.084351076504804 ], [ 1.3134694808044114, 0.8044906585419134, 14.121371480849653 ], [ 3.631052098680026, 0.8189952151198079, 14.111632013326707 ], [ 2.4291334303871044, 3.116265949549122, 14.444755255710495 ], [ -0.44267606043049135, 4.3658167271455595, 15.374956910817868 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr9Zn3", "chemical_formula_reduced": "Cr9HZn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Zn" ], "elements_ratios": [ 0.6923076923076923, 0.07692307692307693, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0OTg4Nw==", "lattice_vectors": [ [ 5.164516634523164, 0, 0 ], [ -2.5822578172616173, 4.47260268348777, 0 ], [ 0, 0, 24.216808286251528 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Zn", "Cr", "Cr", "Cr", "Zn", "Cr", "Cr", "Cr", "Zn", "H" ], "system_name": "Hstar" } ]
[ -40486.17785543783 ]
[]
[]
[]
[]
628
-0.654136
-40,469.064852
-16.458868
-40,486.177855
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.702702
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8398933697964486, 1.8398933697964486 ], [ 1.8398933697964486, 0, 1.8398933697964486 ], [ 1.8398933697964486, 1.8398933697964486, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AlCr3", "chemical_formula_reduced": "AlCr3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Cr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODgwOQ==", "lattice_vectors": [ [ 3.679786739592897, 0, 0 ], [ 0, 3.679786739592897, 0 ], [ 0, 0, 3.679786739592897 ] ], "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": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Al" ], "system_name": "bulk" } ]
[ -7289.662723159462 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3010010079321908, 2.25339994053387, 9.999999292331042 ], [ 1.3010010079321908, 2.25339994053387, 9.999999292331042 ], [ 2.6020021158643747, 0, 9.999999292331042 ], [ 2.6020021158643747, 1.502266593689249, 12.12452514198493 ], [ 1.3010010079321908, 3.7556665342231192, 12.12452514198493 ], [ -1.3010010079321908, 3.7556665342231192, 12.12452514198493 ], [ 0, 1.502266593689249, 12.12452514198493 ], [ 0.000003299999766469244, 3.1279884786419494, 14.129571100094044 ], [ 1.4078632003698845, 0.6894292512112286, 14.12955420009524 ], [ 3.796140131358928, 0.6894242512115824, 14.129606500091539 ], [ 2.6020032158642965, 3.0045328873785193, 14.561138769553336 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Al3Cr9", "chemical_formula_reduced": "AlCr3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Cr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDczOQ==", "lattice_vectors": [ [ 5.204004631728721, 0, 0 ], [ -2.6020018158643956, 4.506799681067754, 0 ], [ 0, 0, 24.24905028396986 ] ], "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": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Al", "Cr", "Cr", "Cr", "Al", "Cr", "Cr", "Cr", "Al" ], "system_name": "star" } ]
[ -21862.639521509445 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999307212352 ], [ -1.3010009079321978, 2.253399840533877, 9.999999307212352 ], [ 1.3010014079321628, 2.253399840533877, 9.999999307212352 ], [ 2.6020023158643606, 0, 9.999999307212352 ], [ 2.602002485133018, 1.5022665588536515, 12.12452514198493 ], [ 1.3010015772008199, 3.7556663993875286, 12.12452514198493 ], [ -1.3010007386635407, 3.7556663993875286, 12.12452514198493 ], [ 1.692686570908819e-7, 1.5022665588536515, 12.12452514198493 ], [ -0.1453908631512031, 3.0012544254461258, 14.149747599732361 ], [ 1.2254799576817588, 0.6268588979063386, 14.149736784655934 ], [ 3.7194242339929633, 0.6451377428044014, 14.11260576589531 ], [ 2.4741484357092136, 2.930728229311446, 14.506286114622375 ], [ -0.11546948787651479, 4.440148210465672, 15.25615094210531 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAl3Cr9", "chemical_formula_reduced": "Al3Cr9H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Cr", "H" ], "elements_ratios": [ 0.23076923076923078, 0.6923076923076923, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5Mjg5OA==", "lattice_vectors": [ [ 5.204004631728721, 0, 0 ], [ -2.6020018158643956, 4.506799681067754, 0 ], [ 0, 0, 24.24905028396986 ] ], "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": [ "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 } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Al", "Cr", "Cr", "Cr", "Al", "Cr", "Cr", "Cr", "Al", "H" ], "system_name": "Hstar" } ]
[ -21879.801090689267 ]
[]
[]
[]
[]
631
-0.702702
-21,862.639522
-16.458868
-21,879.801091
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.182959
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8356732700950917, 1.8356732700950917 ], [ 1.8356732700950917, 0, 1.8356732700950917 ], [ 1.8356732700950917, 1.8356732700950917, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Ga", "chemical_formula_reduced": "Cr3Ga", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Ga" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTEyNw==", "lattice_vectors": [ [ 3.6713467401901694, 0, 0 ], [ 0, 3.6713467401901694, 0 ], [ 0, 0, 3.6713467401901694 ] ], "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": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ga" ], "system_name": "bulk" } ]
[ -12864.024617793073 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2980170081433593, 2.2482314408996285, 9.999999292331042 ], [ 1.2980170081433593, 2.2482314408996285, 9.999999292331042 ], [ 2.5960340162867186, 0, 9.999999292331042 ], [ 2.5960340162867186, 1.4988209939330834, 12.119652242329773 ], [ 1.2980170081433593, 3.7470524348327117, 12.119652242329773 ], [ -1.2980170081433593, 3.7470524348327117, 12.119652242329773 ], [ 0, 1.4988209939330834, 12.119652242329773 ], [ 0.00017109998789178413, 3.142112577642431, 14.133621399807417 ], [ 1.423325099275694, 0.6769212520963809, 14.133555099812108 ], [ 3.7689822332808083, 0.6768600521007118, 14.133601799808805 ], [ 2.59611241628117, 2.9974122878824216, 14.58150856811183 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr9Ga3", "chemical_formula_reduced": "Cr3Ga", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Ga" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTI3NA==", "lattice_vectors": [ [ 5.1920676325734645, 0, 0 ], [ -2.5960338162867322, 4.496462681799271, 0 ], [ 0, 0, 24.239304284659557 ] ], "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": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ga", "Cr", "Cr", "Cr", "Ga", "Cr", "Cr", "Cr", "Ga" ], "system_name": "star" } ]
[ -38586.19971942692 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999227625324 ], [ -1.2980169081433661, 2.2482313408996357, 9.999999227625324 ], [ 1.2980169081433661, 2.2482313408996357, 9.999999227625324 ], [ 2.5960338162867322, 0, 9.999999227625324 ], [ 2.596033818882766, 1.4988208924342696, 12.119652142329778 ], [ 1.2980169107394, 3.747052233333905, 12.119652142329778 ], [ -1.2980169055473323, 3.747052233333905, 12.119652142329778 ], [ 2.5960337213248863e-9, 1.4988208924342696, 12.119652142329778 ], [ -0.04069462912172894, 3.0738098527793998, 14.188991290737523 ], [ 1.3716156272622109, 0.5977489708973468, 14.130604212080634 ], [ 3.779455548317874, 0.5942079795566538, 14.135695774902842 ], [ 2.5110667094297354, 2.8943867244995194, 14.513498321872392 ], [ -1.1350471885738123, 2.986104257315758, 15.506780750488119 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr9Ga3", "chemical_formula_reduced": "Cr9Ga3H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Ga", "H" ], "elements_ratios": [ 0.6923076923076923, 0.23076923076923078, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0NDQwMQ==", "lattice_vectors": [ [ 5.1920676325734645, 0, 0 ], [ -2.5960338162867322, 4.496462681799271, 0 ], [ 0, 0, 24.239304284659557 ] ], "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": [ "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 } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ga", "Cr", "Cr", "Cr", "Ga", "Cr", "Cr", "Cr", "Ga", "H" ], "system_name": "Hstar" } ]
[ -38602.47562758701 ]
[]
[]
[]
[]
632
0.182959
-38,586.199719
-16.458868
-38,602.475628
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.718626
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.8356732700950917, 1.8356732700950917 ], [ 1.8356732700950917, 0, 1.8356732700950917 ], [ 1.8356732700950917, 1.8356732700950917, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Ga", "chemical_formula_reduced": "Cr3Ga", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Ga" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTEyNw==", "lattice_vectors": [ [ 3.6713467401901694, 0, 0 ], [ 0, 3.6713467401901694, 0 ], [ 0, 0, 3.6713467401901694 ] ], "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": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ga" ], "system_name": "bulk" } ]
[ -12864.024617793073 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.2980170081433593, 2.2482314408996285, 9.999999292331042 ], [ 1.2980170081433593, 2.2482314408996285, 9.999999292331042 ], [ 2.5960340162867186, 0, 9.999999292331042 ], [ 2.5960340162867186, 1.4988209939330834, 12.119652242329773 ], [ 1.2980170081433593, 3.7470524348327117, 12.119652242329773 ], [ -1.2980170081433593, 3.7470524348327117, 12.119652242329773 ], [ 0, 1.4988209939330834, 12.119652242329773 ], [ 0.00017109998789178413, 3.142112577642431, 14.133621399807417 ], [ 1.423325099275694, 0.6769212520963809, 14.133555099812108 ], [ 3.7689822332808083, 0.6768600521007118, 14.133601799808805 ], [ 2.59611241628117, 2.9974122878824216, 14.58150856811183 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr9Ga3", "chemical_formula_reduced": "Cr3Ga", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Ga" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTI3NA==", "lattice_vectors": [ [ 5.1920676325734645, 0, 0 ], [ -2.5960338162867322, 4.496462681799271, 0 ], [ 0, 0, 24.239304284659557 ] ], "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": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ga", "Cr", "Cr", "Cr", "Ga", "Cr", "Cr", "Cr", "Ga" ], "system_name": "star" } ]
[ -38586.19971942692 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999227625324 ], [ -1.2980169081433661, 2.2482313408996357, 9.999999227625324 ], [ 1.2980169081433661, 2.2482313408996357, 9.999999227625324 ], [ 2.5960338162867322, 0, 9.999999227625324 ], [ 2.596033818882766, 1.4988208924342696, 12.119652142329778 ], [ 1.2980169107394, 3.747052233333905, 12.119652142329778 ], [ -1.2980169055473323, 3.747052233333905, 12.119652142329778 ], [ 2.5960337213248863e-9, 1.4988208924342696, 12.119652142329778 ], [ -0.005587106098397854, 3.080984143343181, 14.137409372519246 ], [ 1.3678709964561448, 0.7019784731835271, 14.137291302868075 ], [ 3.819328724843251, 0.7056242141188553, 14.133303670680904 ], [ 2.593500676581712, 2.9956281834468386, 14.519088681098173 ], [ 0.00031319590373168893, 4.496004528223698, 15.275002535295252 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr9Ga3", "chemical_formula_reduced": "Cr9Ga3H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Ga", "H" ], "elements_ratios": [ 0.6923076923076923, 0.23076923076923078, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0NDQwMw==", "lattice_vectors": [ [ 5.1920676325734645, 0, 0 ], [ -2.5960338162867322, 4.496462681799271, 0 ], [ 0, 0, 24.239304284659557 ] ], "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": [ "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 } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Ga", "Cr", "Cr", "Cr", "Ga", "Cr", "Cr", "Cr", "Ga", "H" ], "system_name": "Hstar" } ]
[ -38603.37721284464 ]
[]
[]
[]
[]
634
-0.718626
-38,586.199719
-16.458868
-38,603.377213
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.303195
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8511291690013256, 1.8511291690013256, 0 ], [ 1.8511291690013256, 0, 1.9459831622888026 ], [ 0, 1.8511291690013256, 1.9459831622888026 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Ga2", "chemical_formula_reduced": "CrGa", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Ga" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQyNw==", "lattice_vectors": [ [ 3.7022587380026235, 0, 0 ], [ 0, 3.7022587380026235, 0 ], [ 0, 0, 3.891966724577577 ] ], "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": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Ga", "Ga" ], "system_name": "bulk" } ]
[ -16133.16258899593 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.617865214741792, 0, 9.999999292331042 ], [ 1.308932607370896, 2.3452678340326636, 9.999999292331042 ], [ -1.308932607370896, 2.3452678340326636, 9.999999292331042 ], [ 2.617865214741792, 1.4610736966043427, 12.172206038610703 ], [ 0, 1.4610736966043427, 12.172206038610703 ], [ -1.308932607370896, 3.8063416306369997, 12.172206038610703 ], [ 1.308932607370896, 3.8063416306369997, 12.172206038610703 ], [ 3.9999997169324166e-7, 2.572492717952663, 14.103070701969393 ], [ 2.6178592147422166, 2.5726828179392105, 14.102923101979838 ], [ 3.9272521220805388, 0.3059796783467665, 14.600258666784944 ], [ 1.3084664074038874, 0.30598287834654003, 14.60025576678515 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Ga6", "chemical_formula_reduced": "CrGa", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Ga" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjIxOA==", "lattice_vectors": [ [ 5.23573062948357, 0, 0 ], [ -2.6178648147418206, 4.690535668065327, 0 ], [ 0, 0, 24.34441227722139 ] ], "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": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Ga", "Ga", "Cr", "Cr", "Ga", "Ga", "Cr", "Cr", "Ga", "Ga" ], "system_name": "star" } ]
[ -48395.787310624175 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.1416442955609674, 0.86182542160554, 9.999999389999006 ], [ 3.827456105494389, 0.86182542160554, 9.999999389999006 ], [ 5.103275015208639, 3.14776175983691, 9.999999389999006 ], [ 2.417463205275217, 3.14776175983691, 9.999999389999006 ], [ 2.5516375102901314, 1.573880879918455, 12.172206138610695 ], [ 5.237449320223553, 1.573880879918455, 12.172206138610695 ], [ 3.827456420004381, 3.859817218149825, 12.172206138610695 ], [ 6.513268229937802, 3.859817218149825, 12.172206138610695 ], [ 2.923621673356025, -0.1323961979161464, 14.579671590876982 ], [ 0.25480386890568985, -0.11535972701824665, 14.16166232993117 ], [ 1.5079053736982582, 2.1296292050704695, 14.161772439707901 ], [ 4.060936753530456, 2.230310866282842, 14.550341881164805 ], [ 0.7249553086727896, 1.0944663651498603, 15.341744471709198 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Ga6", "chemical_formula_reduced": "Cr6Ga6H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Ga", "H" ], "elements_ratios": [ 0.46153846153846156, 0.46153846153846156, 0.07692307692307693 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3NTc4NQ==", "lattice_vectors": [ [ 5.371623619866844, 0, 0 ], [ 2.5516378194284997, 4.57187267646274, 0 ], [ 0, 0, 24.34441227722139 ] ], "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": [ "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 } ], "species_at_sites": [ "Ga", "Cr", "Cr", "Ga", "Cr", "Ga", "Cr", "Ga", "Ga", "Cr", "Cr", "Ga", "H" ], "system_name": "Hstar" } ]
[ -48412.54937287852 ]
[]
[]
[]
[]
636
-0.303195
-48,395.787311
-16.458868
-48,412.549373
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.565125
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9123776646669595, 1.9123776646669595 ], [ 1.9123776646669595, 0, 1.9123776646669595 ], [ 1.9123776646669595, 1.9123776646669595, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3In", "chemical_formula_reduced": "Cr3In", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "In" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzMwOQ==", "lattice_vectors": [ [ 3.8247557293338907, 0, 0 ], [ 0, 3.8247557293338907, 0 ], [ 0, 0, 3.8247557293338907 ] ], "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": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "In" ], "system_name": "bulk" } ]
[ -9028.176652359582 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.35225520430509, 2.342174734251553, 9.999999292331042 ], [ 1.35225520430509, 2.342174734251553, 9.999999292331042 ], [ 2.70451040861018, 0, 9.999999292331042 ], [ 2.70451040861018, 1.5614497895010375, 12.208222836061905 ], [ 1.35225520430509, 3.9036246237525836, 12.208222836061905 ], [ -1.35225520430509, 3.9036246237525836, 12.208222836061905 ], [ 0, 1.5614497895010375, 12.208222836061905 ], [ -0.000006199999561245246, 3.3973465595803134, 14.245540291887263 ], [ 1.5898772874893117, 0.6435354544589904, 14.245562391885699 ], [ 3.819121129732634, 0.6435315544592664, 14.245562991885658 ], [ 2.704516608609741, 3.122889679002776, 14.88206644684228 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr9In3", "chemical_formula_reduced": "Cr3In", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "In" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTUwOA==", "lattice_vectors": [ [ 5.409020617220374, 0, 0 ], [ -2.704510808610152, 4.684349668503092, 0 ], [ 0, 0, 24.41644527212384 ] ], "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": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "In", "Cr", "Cr", "Cr", "In", "Cr", "Cr", "Cr", "In" ], "system_name": "star" } ]
[ -27079.56221282602 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999130319479 ], [ -1.352255404305076, 2.342174834251546, 9.999999130319479 ], [ 1.352254904305111, 2.342174834251546, 9.999999130319479 ], [ 2.704510308610187, 0, 9.999999130319479 ], [ 2.704510144648043, 1.5614498879395808, 12.20822263606192 ], [ 1.3522547403429668, 3.903624722191127, 12.20822263606192 ], [ -1.3522555682672204, 3.903624722191127, 12.20822263606192 ], [ -1.63962144639207e-7, 1.5614498879395808, 12.20822263606192 ], [ 0.0011325015549410455, 3.331599643917469, 14.219821826515995 ], [ 1.533556401094027, 0.6773972053135493, 14.219848611356458 ], [ 3.8699614482837705, 0.6728533299229051, 14.218810375270596 ], [ 2.7060093800373783, 3.123791540209904, 14.832384364561355 ], [ 0.00011702989856310353, 4.684405445054595, 15.416069084454465 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr9In3", "chemical_formula_reduced": "Cr9HIn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "In" ], "elements_ratios": [ 0.6923076923076923, 0.07692307692307693, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwMjgxMw==", "lattice_vectors": [ [ 5.409020617220374, 0, 0 ], [ -2.704510808610152, 4.684349668503092, 0 ], [ 0, 0, 24.41644527212384 ] ], "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": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "In", "Cr", "Cr", "Cr", "In", "Cr", "Cr", "Cr", "In", "H" ], "system_name": "Hstar" } ]
[ -27096.586205194668 ]
[]
[]
[]
[]
637
-0.565125
-27,079.562213
-16.458868
-27,096.586205
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.535173
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9278727635704194, 1.9278727635704194 ], [ 1.9278727635704194, 0, 1.9278727635704194 ], [ 1.9278727635704194, 1.9278727635704194, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3Tl", "chemical_formula_reduced": "Cr3Tl", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Tl" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUzNQ==", "lattice_vectors": [ [ 3.8557457271408246, 0, 0 ], [ 0, 3.8557457271408246, 0 ], [ 0, 0, 3.8557457271408246 ] ], "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": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Tl" ], "system_name": "bulk" } ]
[ -9190.732774316391 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3632119035297185, 2.3611523329085675, 9.999999292331042 ], [ 1.3632119035297185, 2.3611523329085675, 9.999999292331042 ], [ 2.726423807059437, 0, 9.999999292331042 ], [ 2.726423807059437, 1.574101588605709, 12.22611503479573 ], [ 1.3632119035297185, 3.935253821514283, 12.22611503479573 ], [ -1.3632119035297185, 3.935253821514283, 12.22611503479573 ], [ 0, 1.574101588605709, 12.22611503479573 ], [ 0.00001669999881819284, 3.453496455606759, 14.269483890192848 ], [ 1.6275945848201754, 0.6344375551028205, 14.269487390192602 ], [ 3.8253425292923646, 0.6344753551001455, 14.269485390192743 ], [ 2.726488007054894, 3.1482532772078726, 15.002312338332851 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr9Tl3", "chemical_formula_reduced": "Cr3Tl", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Tl" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTkxNg==", "lattice_vectors": [ [ 5.452847614118874, 0, 0 ], [ -2.726423807059437, 4.722304665817135, 0 ], [ 0, 0, 24.452230269591446 ] ], "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": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Tl", "Cr", "Cr", "Cr", "Tl", "Cr", "Cr", "Cr", "Tl" ], "system_name": "star" } ]
[ -27567.969045721667 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999373696037 ], [ -1.3632119035297185, 2.3611523329085675, 9.999999373696037 ], [ 1.3632119035297185, 2.3611523329085675, 9.999999373696037 ], [ 0, 4.722304665817135, 9.999999373696037 ], [ 2.7264238097858606, 1.5741015536982768, 12.226115134795723 ], [ 1.3632119062561423, 3.9352538866068443, 12.226115134795723 ], [ -1.3632119008032948, 3.9352538866068443, 12.226115134795723 ], [ 2.7264237534296853e-9, 1.5741015536982768, 12.226115134795723 ], [ -0.005685951396774858, 3.3862521622264996, 14.220668495312452 ], [ 1.566590831544254, 0.6629762475195208, 14.220650351757591 ], [ 3.8743249950201717, 0.662659782272341, 14.224492237273088 ], [ 2.7207143375309024, 3.144866194695157, 14.92376303403823 ], [ -0.00987272686118601, 4.716489577350906, 15.432079664717037 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr9Tl3", "chemical_formula_reduced": "Cr9HTl3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Tl" ], "elements_ratios": [ 0.6923076923076923, 0.07692307692307693, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0OTM5OQ==", "lattice_vectors": [ [ 5.452847614118874, 0, 0 ], [ -2.726423807059437, 4.722304665817135, 0 ], [ 0, 0, 24.452230269591446 ] ], "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": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Tl", "Cr", "Cr", "Cr", "Tl", "Cr", "Cr", "Cr", "Tl", "H" ], "system_name": "Hstar" } ]
[ -27584.96308611193 ]
[]
[]
[]
[]
639
-0.535173
-27,567.969046
-16.458868
-27,584.963086
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.013993
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3573058331807717, 2.3573058331807717, 0 ], [ 2.3573058331807717, 0, 1.6668686820408694 ], [ 0, 2.3573058331807717, 1.6668686820408694 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Pb2", "chemical_formula_reduced": "CrPb", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Pb" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODU2MQ==", "lattice_vectors": [ [ 4.714611666361543, 0, 0 ], [ 0, 4.714611666361543, 0 ], [ 0, 0, 3.33373776408171 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Pb", "Pb" ], "system_name": "bulk" } ]
[ -9311.208875522616 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8494623275854813, 2.721982407373741, 9.999999292331042 ], [ 2.8870977956890367, 0, 9.999999292331042 ], [ 0.9623645318964447, 2.721982407373741, 9.999999292331042 ], [ 5.7741956913780665, 4.082975111060505, 12.35730432551187 ], [ 1.924733263792592, 1.3609927036867644, 12.35730432551187 ], [ 2.8870977956890367, 4.082975111060505, 12.35730432551187 ], [ 4.811831159481622, 1.3609927036867644, 12.35730432551187 ], [ 3.849435127587406, 2.7219653073749512, 14.463054176494479 ], [ 0.00003339999763638568, 0.000019899998591738773, 14.463012876497402 ], [ 0.9624080318933663, 2.7219286073775484, 15.009155237848601 ], [ 2.887060795691655, 0.00005399999617858763, 15.00915863784836 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Pb6", "chemical_formula_reduced": "CrPb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Pb" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjQ2Mg==", "lattice_vectors": [ [ 5.774195591378073, 0, 0 ], [ 1.9247288637929034, 5.443964614747497, 0 ], [ 0, 0, 24.71460825102377 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb" ], "system_name": "star" } ]
[ -27931.478669995548 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 3.8494579700802647, 2.721979296861316, 9.999999087336658 ], [ 6.736555765769301, 2.721979296861316, 9.999999087336658 ], [ 4.811822401976716, 5.4439616042350645, 9.999999087336658 ], [ 7.698920197665753, 5.4439616042350645, 9.999999087336658 ], [ 1.9247289888895946, 1.3609896511526405, 12.357304125511885 ], [ 4.811826784578631, 1.3609896511526405, 12.357304125511885 ], [ 5.774191216475083, 4.082971958526389, 12.357304125511885 ], [ 2.887093420786046, 4.082971958526389, 12.357304125511885 ], [ -0.3571737097457845, -0.25251684511651046, 15.06272801393732 ], [ 2.461654344107273, 0.6017635342662297, 14.912009682709689 ], [ 1.38771995208314, 2.120254844817056, 14.912052463696572 ], [ 4.206534846522863, 2.9745743880812343, 15.062727470215938 ], [ 1.9247045428650866, 1.3609989167804148, 16.438193758811643 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Pb6", "chemical_formula_reduced": "Cr6HPb6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Pb" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MTk3Mg==", "lattice_vectors": [ [ 5.774195591378073, 0, 0 ], [ 1.9247288637929034, 5.443964614747497, 0 ], [ 0, 0, 24.71460825102377 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Cr", "Cr", "Pb", "Pb", "Cr", "Pb", "Cr", "Pb", "Cr", "Cr", "Pb", "H" ], "system_name": "Hstar" } ]
[ -27948.95153087606 ]
[]
[]
[]
[]
643
-1.013993
-27,931.47867
-16.458868
-27,948.951531
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.151857
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3573058331807717, 2.3573058331807717, 0 ], [ 2.3573058331807717, 0, 1.6668686820408694 ], [ 0, 2.3573058331807717, 1.6668686820408694 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Pb2", "chemical_formula_reduced": "CrPb", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Pb" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODU2MQ==", "lattice_vectors": [ [ 4.714611666361543, 0, 0 ], [ 0, 4.714611666361543, 0 ], [ 0, 0, 3.33373776408171 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Pb", "Pb" ], "system_name": "bulk" } ]
[ -9311.208875522616 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8494623275854813, 2.721982407373741, 9.999999292331042 ], [ 2.8870977956890367, 0, 9.999999292331042 ], [ 0.9623645318964447, 2.721982407373741, 9.999999292331042 ], [ 5.7741956913780665, 4.082975111060505, 12.35730432551187 ], [ 1.924733263792592, 1.3609927036867644, 12.35730432551187 ], [ 2.8870977956890367, 4.082975111060505, 12.35730432551187 ], [ 4.811831159481622, 1.3609927036867644, 12.35730432551187 ], [ 3.849435127587406, 2.7219653073749512, 14.463054176494479 ], [ 0.00003339999763638568, 0.000019899998591738773, 14.463012876497402 ], [ 0.9624080318933663, 2.7219286073775484, 15.009155237848601 ], [ 2.887060795691655, 0.00005399999617858763, 15.00915863784836 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Pb6", "chemical_formula_reduced": "CrPb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Pb" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjQ2Mg==", "lattice_vectors": [ [ 5.774195591378073, 0, 0 ], [ 1.9247288637929034, 5.443964614747497, 0 ], [ 0, 0, 24.71460825102377 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb" ], "system_name": "star" } ]
[ -27931.478669995548 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8494623275854813, 2.721982407373741, 9.999999292331042 ], [ 2.8870977956890367, 0, 9.999999292331042 ], [ 0.9623645318964447, 2.721982407373741, 9.999999292331042 ], [ 5.7741956913780665, 4.082975111060505, 12.35730432551187 ], [ 1.924733263792592, 1.3609927036867644, 12.35730432551187 ], [ 2.8870977956890367, 4.082975111060505, 12.35730432551187 ], [ 4.811831159481622, 1.3609927036867644, 12.35730432551187 ], [ 3.849392727590407, 2.7218996073796005, 14.53740277123306 ], [ 0.00006869999513831427, 0.00002159999847143505, 14.454131677125899 ], [ 6.736408723285232, 2.722185607359361, 14.99346683895882 ], [ 4.812046759466364, 5.4437404147633615, 14.99351613895533 ], [ 3.849568827577945, 2.72204600736924, 16.147213657311735 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Pb6", "chemical_formula_reduced": "Cr6HPb6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Pb" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NDk3MA==", "lattice_vectors": [ [ 5.774195591378073, 0, 0 ], [ 1.9247288637929034, 5.443964614747497, 0 ], [ 0, 0, 24.71460825102377 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb", "H" ], "system_name": "Hstar" } ]
[ -27948.089394505845 ]
[]
[]
[]
[]
644
-0.151857
-27,931.47867
-16.458868
-27,948.089395
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
1.226427
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.3573058331807717, 2.3573058331807717, 0 ], [ 2.3573058331807717, 0, 1.6668686820408694 ], [ 0, 2.3573058331807717, 1.6668686820408694 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr2Pb2", "chemical_formula_reduced": "CrPb", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Pb" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODU2MQ==", "lattice_vectors": [ [ 4.714611666361543, 0, 0 ], [ 0, 4.714611666361543, 0 ], [ 0, 0, 3.33373776408171 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Pb", "Pb" ], "system_name": "bulk" } ]
[ -9311.208875522616 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8494623275854813, 2.721982407373741, 9.999999292331042 ], [ 2.8870977956890367, 0, 9.999999292331042 ], [ 0.9623645318964447, 2.721982407373741, 9.999999292331042 ], [ 5.7741956913780665, 4.082975111060505, 12.35730432551187 ], [ 1.924733263792592, 1.3609927036867644, 12.35730432551187 ], [ 2.8870977956890367, 4.082975111060505, 12.35730432551187 ], [ 4.811831159481622, 1.3609927036867644, 12.35730432551187 ], [ 3.849435127587406, 2.7219653073749512, 14.463054176494479 ], [ 0.00003339999763638568, 0.000019899998591738773, 14.463012876497402 ], [ 0.9624080318933663, 2.7219286073775484, 15.009155237848601 ], [ 2.887060795691655, 0.00005399999617858763, 15.00915863784836 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr6Pb6", "chemical_formula_reduced": "CrPb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Pb" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjQ2Mg==", "lattice_vectors": [ [ 5.774195591378073, 0, 0 ], [ 1.9247288637929034, 5.443964614747497, 0 ], [ 0, 0, 24.71460825102377 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb" ], "system_name": "star" } ]
[ -27931.478669995548 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.8494623275854813, 2.721982407373741, 9.999999292331042 ], [ 2.8870977956890367, 0, 9.999999292331042 ], [ 0.9623645318964447, 2.721982407373741, 9.999999292331042 ], [ 5.7741956913780665, 4.082975111060505, 12.35730432551187 ], [ 1.924733263792592, 1.3609927036867644, 12.35730432551187 ], [ 2.8870977956890367, 4.082975111060505, 12.35730432551187 ], [ 4.811831159481622, 1.3609927036867644, 12.35730432551187 ], [ 3.8492993275970164, 2.721784407387753, 14.453301577184641 ], [ 0.00029319997925114616, 0.00009919999297992394, 14.45298747720687 ], [ 0.9624948318872237, 2.7218110073858703, 15.12592352958527 ], [ 2.8870786956903887, 0.00011229999205287761, 15.01786733723207 ], [ 0.9624519318902596, 2.721883407380747, 16.983689198116952 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCr6Pb6", "chemical_formula_reduced": "Cr6HPb6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "Pb" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI0NDk4NA==", "lattice_vectors": [ [ 5.774195591378073, 0, 0 ], [ 1.9247288637929034, 5.443964614747497, 0 ], [ 0, 0, 24.71460825102377 ] ], "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb", "Cr", "Cr", "Pb", "Pb", "H" ], "system_name": "Hstar" } ]
[ -27946.71111097379 ]
[]
[]
[]
[]
645
1.226427
-27,931.47867
-16.458868
-27,946.711111
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.076019
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0516508548110277, 2.0516508548110277 ], [ 2.0516508548110277, 0, 2.0516508548110277 ], [ 2.0516508548110277, 2.0516508548110277, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Sc", "chemical_formula_reduced": "Mo3Sc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzkwOQ==", "lattice_vectors": [ [ 4.103301709622055, 0, 0 ], [ 0, 4.103301709622055, 0 ], [ 0, 0, 4.103301709622055 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sc" ], "system_name": "bulk" } ]
[ -7003.417983882304 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4507361973358954, 2.512748822180553, 9.999999292331042 ], [ 1.4507361973358954, 2.512748822180553, 9.999999292331042 ], [ 2.901472394671791, 0, 9.999999292331042 ], [ 2.901472394671791, 1.6751658814537023, 12.369041624681259 ], [ 1.4507361973358954, 4.187914703634256, 12.369041624681259 ], [ -1.4507361973358954, 4.187914703634256, 12.369041624681259 ], [ 0, 1.6751658814537023, 12.369041624681259 ], [ -8.999999363097938e-7, 3.4817423536078844, 14.524949972114307 ], [ 1.5645082892845972, 0.7719061453745943, 14.524959872113605 ], [ 4.238403300061334, 0.7718855453760521, 14.524956272113862 ], [ 2.9014831946710267, 3.350338062906959, 15.224803422587845 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Sc3", "chemical_formula_reduced": "Mo3Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDYwNQ==", "lattice_vectors": [ [ 5.802944589343596, 0, 0 ], [ -2.9014727946717627, 5.025497644361106, 0 ], [ 0, 0, 24.738083249362518 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sc", "Mo", "Mo", "Mo", "Sc", "Mo", "Mo", "Mo", "Sc" ], "system_name": "star" } ]
[ -21003.776271649498 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999304948807 ], [ -1.4507363973358813, 2.512748822180553, 9.999999304948807 ], [ 1.4507358973359168, 2.512748822180553, 9.999999304948807 ], [ 2.901472294671798, 0, 9.999999304948807 ], [ 2.9014721309066154, 1.6751658797785363, 12.369041624681259 ], [ 1.4507357335707343, 4.187914701959089, 12.369041624681259 ], [ -1.4507365611010636, 4.187914701959089, 12.369041624681259 ], [ -1.637651824148989e-7, 1.6751658797785363, 12.369041624681259 ], [ -0.47629528130577214, 3.615118194741757, 14.584500622082366 ], [ 1.4805679999348382, 0.8204171943077458, 14.696419817224301 ], [ 3.884755965154982, 1.1177161468085963, 14.584461436958499 ], [ 2.434970671506227, 3.6197211183911944, 14.976196752970296 ], [ -1.5295142703405773, 2.558330156171875, 15.786747274155967 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Sc3", "chemical_formula_reduced": "HMo9Sc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Sc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MDUwMw==", "lattice_vectors": [ [ 5.802944589343596, 0, 0 ], [ -2.9014727946717627, 5.025497644361106, 0 ], [ 0, 0, 24.738083249362518 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sc", "Mo", "Mo", "Mo", "Sc", "Mo", "Mo", "Mo", "Sc", "H" ], "system_name": "Hstar" } ]
[ -21021.311157750224 ]
[]
[]
[]
[]
650
-1.076019
-21,003.776272
-16.458868
-21,021.311158
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.665019
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0516508548110277, 2.0516508548110277 ], [ 2.0516508548110277, 0, 2.0516508548110277 ], [ 2.0516508548110277, 2.0516508548110277, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Sc", "chemical_formula_reduced": "Mo3Sc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzkwOQ==", "lattice_vectors": [ [ 4.103301709622055, 0, 0 ], [ 0, 4.103301709622055, 0 ], [ 0, 0, 4.103301709622055 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sc" ], "system_name": "bulk" } ]
[ -7003.417983882304 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4507361973358954, 2.512748822180553, 9.999999292331042 ], [ 1.4507361973358954, 2.512748822180553, 9.999999292331042 ], [ 2.901472394671791, 0, 9.999999292331042 ], [ 2.901472394671791, 1.6751658814537023, 12.369041624681259 ], [ 1.4507361973358954, 4.187914703634256, 12.369041624681259 ], [ -1.4507361973358954, 4.187914703634256, 12.369041624681259 ], [ 0, 1.6751658814537023, 12.369041624681259 ], [ -8.999999363097938e-7, 3.4817423536078844, 14.524949972114307 ], [ 1.5645082892845972, 0.7719061453745943, 14.524959872113605 ], [ 4.238403300061334, 0.7718855453760521, 14.524956272113862 ], [ 2.9014831946710267, 3.350338062906959, 15.224803422587845 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Sc3", "chemical_formula_reduced": "Mo3Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Sc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDYwNQ==", "lattice_vectors": [ [ 5.802944589343596, 0, 0 ], [ -2.9014727946717627, 5.025497644361106, 0 ], [ 0, 0, 24.738083249362518 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sc", "Mo", "Mo", "Mo", "Sc", "Mo", "Mo", "Mo", "Sc" ], "system_name": "star" } ]
[ -21003.776271649498 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999304948807 ], [ -1.4507363973358813, 2.512748822180553, 9.999999304948807 ], [ 1.4507358973359168, 2.512748822180553, 9.999999304948807 ], [ 2.901472294671798, 0, 9.999999304948807 ], [ 2.9014721309066154, 1.6751658797785363, 12.369041624681259 ], [ 1.4507357335707343, 4.187914701959089, 12.369041624681259 ], [ -1.4507365611010636, 4.187914701959089, 12.369041624681259 ], [ -1.637651824148989e-7, 1.6751658797785363, 12.369041624681259 ], [ 0.14211514397122293, 3.3732675629247026, 14.638230699900486 ], [ 1.5417144208895455, 0.9489946017937011, 14.638102977176668 ], [ 4.0617625960224135, 0.6696463047367063, 14.519237501424895 ], [ 3.0190961297601833, 3.4180476818265846, 15.08059126637794 ], [ -1.0886932075467368, 4.396856319772331, 15.796407495664843 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Sc3", "chemical_formula_reduced": "HMo9Sc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Sc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MDUwNw==", "lattice_vectors": [ [ 5.802944589343596, 0, 0 ], [ -2.9014727946717627, 5.025497644361106, 0 ], [ 0, 0, 24.738083249362518 ] ], "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sc", "Mo", "Mo", "Mo", "Sc", "Mo", "Mo", "Mo", "Sc", "H" ], "system_name": "Hstar" } ]
[ -21020.90015850495 ]
[]
[]
[]
[]
651
-0.665019
-21,003.776272
-16.458868
-21,020.900159
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.145425
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.014025157473682, 2.014025157473682 ], [ 2.014025157473682, 0, 2.014025157473682 ], [ 2.014025157473682, 2.014025157473682, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Ti", "chemical_formula_reduced": "Mo3Ti", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Ti" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyMg==", "lattice_vectors": [ [ 4.028050714947335, 0, 0 ], [ 0, 4.028050714947335, 0 ], [ 0, 0, 4.028050714947335 ] ], "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": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ti" ], "system_name": "bulk" } ]
[ -7345.266725499357 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4241308992186699, 2.466667025441619, 9.999999292331042 ], [ 1.4241308992186699, 2.466667025441619, 9.999999292331042 ], [ 2.8482616984373466, 0, 9.999999292331042 ], [ 2.8482616984373466, 1.6444446836277462, 12.325595227755825 ], [ 1.4241308992186699, 4.111111709069366, 12.325595227755825 ], [ -1.4241308992186699, 4.111111709069366, 12.325595227755825 ], [ 0, 1.6444446836277462, 12.325595227755825 ], [ -0.000001399999900926346, 3.33647916388771, 14.574439468612088 ], [ 1.4653484963018284, 0.7984232434980615, 14.57443846861216 ], [ 4.23117950057254, 0.7984272434977784, 14.574437068612259 ], [ 2.8482672984369506, 3.2888883672555633, 14.875426347312178 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Ti3", "chemical_formula_reduced": "Mo3Ti", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Ti" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA4OA==", "lattice_vectors": [ [ 5.6965235968746795, 0, 0 ], [ -2.8482617984373397, 4.9333336508832675, 0 ], [ 0, 0, 24.651190255511665 ] ], "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": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ti", "Mo", "Mo", "Mo", "Ti", "Mo", "Mo", "Mo", "Ti" ], "system_name": "star" } ]
[ -22028.191584720418 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999201373505 ], [ -1.4241308992186699, 2.4666668254416337, 9.999999201373505 ], [ 1.4241308992186699, 2.4666668254416337, 9.999999201373505 ], [ 2.8482617984373397, 0, 9.999999201373505 ], [ 2.8482618012856014, 1.644444548649978, 12.325595127755832 ], [ 1.4241309020669317, 4.111111374091612, 12.325595127755832 ], [ -1.424130896370408, 4.111111374091612, 12.325595127755832 ], [ 2.848261737575797e-9, 1.644444548649978, 12.325595127755832 ], [ 0.4651332055287485, 3.522290361390248, 14.53986541615261 ], [ 1.8588295159873396, 1.1083403204085667, 14.539870297088282 ], [ 4.651226532884377, 1.0409435136703538, 14.513029218346421 ], [ 3.2829344419066704, 3.539848189587081, 14.692083779698278 ], [ -0.8683789827926605, 4.431978048878563, 15.628553483054235 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Ti3", "chemical_formula_reduced": "HMo9Ti3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Ti" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwODE5MQ==", "lattice_vectors": [ [ 5.6965235968746795, 0, 0 ], [ -2.8482617984373397, 4.9333336508832675, 0 ], [ 0, 0, 24.651190255511665 ] ], "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": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ti", "Mo", "Mo", "Mo", "Ti", "Mo", "Mo", "Mo", "Ti", "H" ], "system_name": "Hstar" } ]
[ -22045.79587767346 ]
[]
[]
[]
[]
654
-1.145425
-22,028.191585
-16.458868
-22,045.795878
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.701265
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.034226656044084, 2.034226656044084 ], [ 2.034226656044084, 0, 2.034226656044084 ], [ 2.034226656044084, 2.034226656044084, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Ta", "chemical_formula_reduced": "Mo3Ta", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Ta" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk1OA==", "lattice_vectors": [ [ 4.068453712088139, 0, 0 ], [ 0, 4.068453712088139, 0 ], [ 0, 0, 4.068453712088139 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ta" ], "system_name": "bulk" } ]
[ -7662.67661400937 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4384153982078003, 2.491408623690733, 9.999999292331042 ], [ 1.4384153982078003, 2.491408623690733, 9.999999292331042 ], [ 2.8768308964155933, 0, 9.999999292331042 ], [ 2.8768308964155933, 1.6609390824604888, 12.348921826105073 ], [ 1.4384153982078003, 4.152347706151222, 12.348921826105073 ], [ -1.4384153982078003, 4.152347706151222, 12.348921826105073 ], [ 0, 1.6609390824604888, 12.348921826105073 ], [ 8.999999363097938e-7, 3.361019662151055, 14.691022160361893 ], [ 1.4723103958091563, 0.8108986426152162, 14.691019860362054 ], [ 4.2813490970221935, 0.8108968426153436, 14.691022460361872 ], [ 2.8768305964156147, 3.3218780649209845, 14.760555955441202 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Ta3", "chemical_formula_reduced": "Mo3Ta", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Ta" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDk2OA==", "lattice_vectors": [ [ 5.753661592831201, 0, 0 ], [ -2.8768307964156006, 4.982817647381438, 0 ], [ 0, 0, 24.697843252210177 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ta", "Mo", "Mo", "Mo", "Ta", "Mo", "Mo", "Mo", "Ta" ], "system_name": "star" } ]
[ -22979.360374857893 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999908648642 ], [ -1.4384153982078003, 2.491408823690719, 9.99999908648642 ], [ 1.4384153982078003, 2.491408823690719, 9.99999908648642 ], [ 2.8768307964156006, 0, 9.99999908648642 ], [ 2.8768307992924314, 1.6609392141328736, 12.348921626105088 ], [ 1.4384154010846308, 4.152348037823592, 12.348921626105088 ], [ -1.4384153953309697, 4.152348037823592, 12.348921626105088 ], [ 2.8768307736015686e-9, 1.6609392141328736, 12.348921626105088 ], [ -0.04094361975342298, 3.375411170210225, 14.761699994891167 ], [ 1.4643224908131036, 0.7682790874149661, 14.761695252905263 ], [ 4.6900571846506836, 1.046860947853591, 14.692277815207257 ], [ 2.6709238617060214, 3.2030220083042575, 14.63030702422823 ], [ -0.8036139808378424, 4.518856768227358, 16.051835231280958 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Ta3", "chemical_formula_reduced": "HMo9Ta3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Ta" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwMTAyNg==", "lattice_vectors": [ [ 5.753661592831201, 0, 0 ], [ -2.8768307964156006, 4.982817647381438, 0 ], [ 0, 0, 24.697843252210177 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ta", "Mo", "Mo", "Mo", "Ta", "Mo", "Mo", "Mo", "Ta", "H" ], "system_name": "Hstar" } ]
[ -22996.52050714059 ]
[]
[]
[]
[]
655
-0.701265
-22,979.360375
-16.458868
-22,996.520507
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.696879
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0104838577242883, 2.0104838577242883 ], [ 2.0104838577242883, 0, 2.0104838577242883 ], [ 2.0104838577242883, 2.0104838577242883, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3W", "chemical_formula_reduced": "Mo3W", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc4NA==", "lattice_vectors": [ [ 4.020967715448577, 0, 0 ], [ 0, 4.020967715448577, 0 ], [ 0, 0, 4.020967715448577 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "W" ], "system_name": "bulk" } ]
[ -7896.904673260698 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4216267993958773, 2.4623298257485495, 9.999999292331042 ], [ 1.4216267993958773, 2.4623298257485495, 9.999999292331042 ], [ 2.843253498791762, 0, 9.999999292331042 ], [ 2.843253498791762, 1.6415531838323687, 12.321506128045199 ], [ 1.4216267993958773, 4.103883009580918, 12.321506128045199 ], [ -1.4216267993958773, 4.103883009580918, 12.321506128045199 ], [ 0, 1.6415531838323687, 12.321506128045199 ], [ -0.000009099999356021248, 3.2786154679825446, 14.635849364266301 ], [ 1.4177380996710687, 0.8230131417579106, 14.635844364266653 ], [ 4.268764797912746, 0.8230172417576205, 14.635841264266874 ], [ 2.8432446987923847, 3.2830916676657775, 14.587388667695713 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9W3", "chemical_formula_reduced": "Mo3W", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDcxNQ==", "lattice_vectors": [ [ 5.686506597583551, 0, 0 ], [ -2.8432537987917406, 4.924659651497099, 0 ], [ 0, 0, 24.643012256090397 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "W", "Mo", "Mo", "Mo", "W", "Mo", "Mo", "Mo", "W" ], "system_name": "star" } ]
[ -23681.59725800646 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999932981432 ], [ -1.4216268993958703, 2.4623298257485495, 9.99999932981432 ], [ 1.4216263993959053, 2.4623298257485495, 9.99999932981432 ], [ 2.8432532987917756, 0, 9.99999932981432 ], [ 2.843253134968374, 1.6415532155241466, 12.321506128045199 ], [ 1.4216262355725036, 4.103883041272696, 12.321506128045199 ], [ -1.421627063219272, 4.103883041272696, 12.321506128045199 ], [ -1.6382340162213183e-7, 1.6415532155241466, 12.321506128045199 ], [ -0.018391670136869598, 3.3411176364067594, 14.720058367660277 ], [ 1.4626684116772486, 0.7758441830025717, 14.720060191243185 ], [ 4.5473193136587815, 0.9838465697848474, 14.576429010383869 ], [ 2.6310280849260224, 3.160577870253359, 14.496066151332766 ], [ -0.6708534411082945, 4.537345679130548, 16.003527240268703 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9W3", "chemical_formula_reduced": "HMo9W3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "W" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzODUyMQ==", "lattice_vectors": [ [ 5.686506597583551, 0, 0 ], [ -2.8432537987917406, 4.924659651497099, 0 ], [ 0, 0, 24.643012256090397 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "W", "Mo", "Mo", "Mo", "W", "Mo", "Mo", "Mo", "W", "H" ], "system_name": "Hstar" } ]
[ -23698.75300463042 ]
[]
[]
[]
[]
660
-0.696879
-23,681.597258
-16.458868
-23,698.753005
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.113476
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0104838577242883, 2.0104838577242883 ], [ 2.0104838577242883, 0, 2.0104838577242883 ], [ 2.0104838577242883, 2.0104838577242883, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3W", "chemical_formula_reduced": "Mo3W", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc4NA==", "lattice_vectors": [ [ 4.020967715448577, 0, 0 ], [ 0, 4.020967715448577, 0 ], [ 0, 0, 4.020967715448577 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "W" ], "system_name": "bulk" } ]
[ -7896.904673260698 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4216267993958773, 2.4623298257485495, 9.999999292331042 ], [ 1.4216267993958773, 2.4623298257485495, 9.999999292331042 ], [ 2.843253498791762, 0, 9.999999292331042 ], [ 2.843253498791762, 1.6415531838323687, 12.321506128045199 ], [ 1.4216267993958773, 4.103883009580918, 12.321506128045199 ], [ -1.4216267993958773, 4.103883009580918, 12.321506128045199 ], [ 0, 1.6415531838323687, 12.321506128045199 ], [ -0.000009099999356021248, 3.2786154679825446, 14.635849364266301 ], [ 1.4177380996710687, 0.8230131417579106, 14.635844364266653 ], [ 4.268764797912746, 0.8230172417576205, 14.635841264266874 ], [ 2.8432446987923847, 3.2830916676657775, 14.587388667695713 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9W3", "chemical_formula_reduced": "Mo3W", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "W" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDcxNQ==", "lattice_vectors": [ [ 5.686506597583551, 0, 0 ], [ -2.8432537987917406, 4.924659651497099, 0 ], [ 0, 0, 24.643012256090397 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "W", "Mo", "Mo", "Mo", "W", "Mo", "Mo", "Mo", "W" ], "system_name": "star" } ]
[ -23681.59725800646 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999932981432 ], [ -1.4216268993958703, 2.4623298257485495, 9.99999932981432 ], [ 1.4216263993959053, 2.4623298257485495, 9.99999932981432 ], [ 2.8432532987917756, 0, 9.99999932981432 ], [ 2.843253134968374, 1.6415532155241466, 12.321506128045199 ], [ 1.4216262355725036, 4.103883041272696, 12.321506128045199 ], [ -1.421627063219272, 4.103883041272696, 12.321506128045199 ], [ -1.6382340162213183e-7, 1.6415532155241466, 12.321506128045199 ], [ -0.4309699762180519, 3.548238514036077, 14.578912188156867 ], [ 1.0372512187279606, 1.042082782842791, 14.598887616747556 ], [ 3.8193449287893144, 1.0607054670341416, 14.578903661674627 ], [ 2.403008543349042, 3.5366475445253944, 14.5425443756715 ], [ -0.46072508086987407, 1.9069895981564564, 15.661649038704129 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9W3", "chemical_formula_reduced": "HMo9W3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "W" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzODUxNw==", "lattice_vectors": [ [ 5.686506597583551, 0, 0 ], [ -2.8432537987917406, 4.924659651497099, 0 ], [ 0, 0, 24.643012256090397 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "W", "Mo", "Mo", "Mo", "W", "Mo", "Mo", "Mo", "W", "H" ], "system_name": "Hstar" } ]
[ -23699.16960166553 ]
[]
[]
[]
[]
663
-1.113476
-23,681.597258
-16.458868
-23,699.169602
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.542739
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8853153665820743, 1.8853153665820743, 0 ], [ 1.8853153665820743, 0, 2.3023771370679054 ], [ 0, 1.8853153665820743, 2.3023771370679054 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2W2", "chemical_formula_reduced": "MoW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM5NA==", "lattice_vectors": [ [ 3.7706307331641487, 0, 0 ], [ 0, 3.7706307331641487, 0 ], [ 0, 0, 4.6047546741357825 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "W", "W" ], "system_name": "bulk" } ]
[ -8175.856233352867 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.6662377113186206, 0, 9.999999292331042 ], [ 1.3331189056593067, 2.6605066117241924, 9.999999292331042 ], [ -1.3331189056593067, 2.6605066117241924, 9.999999292331042 ], [ 2.6662377113186206, 1.3359906054560853, 12.307368529045673 ], [ 0, 1.3359906054560853, 12.307368529045673 ], [ -1.3331189056593067, 3.9964972171802775, 12.307368529045673 ], [ 1.3331189056593067, 3.9964972171802775, 12.307368529045673 ], [ 0.0004987999647014723, 2.7586289047803816, 14.601800466675835 ], [ 2.66673781128323, 2.7586266047805448, 14.601795066676218 ], [ 3.999241716986058, 0.09094879356383574, 14.584867267874145 ], [ 1.3330009056676573, 0.090953693563489, 14.584861167874577 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6W6", "chemical_formula_reduced": "MoW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE1OA==", "lattice_vectors": [ [ 5.332475622637227, 0, 0 ], [ -2.6662378113186134, 5.321013623448357, 0 ], [ 0, 0, 24.61473725809133 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "W", "W", "Mo", "Mo", "W", "W", "Mo", "Mo", "W", "W" ], "system_name": "star" } ]
[ -24517.083155333472 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.6074744382591426, 1.18672349716892, 9.999999379584038 ], [ 3.583293727669634, 1.18672349716892, 9.999999379584038 ], [ 1.801905853732933, 3.5704513284798893, 9.999999379584038 ], [ 4.7777251431434244, 3.5704513284798893, 9.999999379584038 ], [ 2.388862575741963, 1.7852256666236728, 12.307368629045666 ], [ 5.3646818651524555, 1.7852256666236728, 12.307368629045666 ], [ 3.5832939912157533, 4.168953497934642, 12.307368629045666 ], [ 6.559113280626246, 4.168953497934642, 12.307368629045666 ], [ 0.002715832950309919, -0.009510444742783302, 14.640787014964362 ], [ 2.994886598488889, -0.009543492745436599, 14.560320060442377 ], [ 1.203759994931326, 2.3873876783018613, 14.640819063352273 ], [ 4.130554384495928, 2.4036206741348627, 14.550950756081932 ], [ 0.5618924531082725, 1.209619851362632, 15.955814042611319 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6W6", "chemical_formula_reduced": "HMo6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MTc0Ng==", "lattice_vectors": [ [ 5.951638578820983, 0, 0 ], [ 2.388862830947581, 4.767455662621939, 0 ], [ 0, 0, 24.61473725809133 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "Mo", "W", "Mo", "Mo", "W", "Mo", "W", "Mo", "W", "Mo", "W", "H" ], "system_name": "Hstar" } ]
[ -24534.084761712955 ]
[]
[]
[]
[]
664
-0.542739
-24,517.083155
-16.458868
-24,534.084762
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.75467
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9933127589394337, 1.9933127589394337 ], [ 1.9933127589394337, 0, 1.9933127589394337 ], [ 1.9933127589394337, 1.9933127589394337, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Re", "chemical_formula_reduced": "Mo3Re", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Re" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyNg==", "lattice_vectors": [ [ 3.986625717878853, 0, 0 ], [ 0, 3.986625717878853, 0 ], [ 0, 0, 3.986625717878853 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re" ], "system_name": "bulk" } ]
[ -8328.930316896787 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4094850002551147, 2.4412996272367913, 9.999999292331042 ], [ 1.4094850002551147, 2.4412996272367913, 9.999999292331042 ], [ 2.8189699005102367, 0, 9.999999292331042 ], [ 2.8189699005102367, 1.6275330848245277, 12.301678629448329 ], [ 1.4094850002551147, 4.0688326120613265, 12.301678629448329 ], [ -1.4094850002551147, 4.0688326120613265, 12.301678629448329 ], [ 0, 1.6275330848245277, 12.301678629448329 ], [ 0.000010499999256947594, 3.2381914708432253, 14.547280370534052 ], [ 1.3948671012895781, 0.8222095418147789, 14.54728097053401 ], [ 4.243072999730874, 0.8221979418155998, 14.547280070534073 ], [ 2.8189874005089983, 3.255069169648843, 14.49533197421028 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Re3", "chemical_formula_reduced": "Mo3Re", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Re" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkwNw==", "lattice_vectors": [ [ 5.637939601020488, 0, 0 ], [ -2.818969800510244, 4.882599654473554, 0 ], [ 0, 0, 24.603357258896658 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re" ], "system_name": "star" } ]
[ -24978.10470702171 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999301267595 ], [ -1.409484900255122, 2.441299827236777, 9.999999301267595 ], [ 1.409484900255122, 2.441299827236777, 9.999999301267595 ], [ 2.818969800510244, 0, 9.999999301267595 ], [ 2.818969803329214, 1.6275332165303182, 12.301678629448329 ], [ 1.409484903074092, 4.068833043767095, 12.301678629448329 ], [ -1.409484897436152, 4.068833043767095, 12.301678629448329 ], [ 2.818969724316389e-9, 1.6275332165303182, 12.301678629448329 ], [ -0.33302210670696764, 3.4673205445962707, 14.552568066278376 ], [ 1.0984580873136156, 0.9933031885256118, 14.541372948245003 ], [ 3.8780883693082555, 0.9959857766625734, 14.55256117733834 ], [ 2.480112640557925, 3.4506877735693204, 14.493667702810649 ], [ -0.3839214310629202, 1.8491361539241653, 15.648503530298756 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Re3", "chemical_formula_reduced": "HMo9Re3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMjM3NA==", "lattice_vectors": [ [ 5.637939601020488, 0, 0 ], [ -2.818969800510244, 4.882599654473554, 0 ], [ 0, 0, 24.603357258896658 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "H" ], "system_name": "Hstar" } ]
[ -24995.318244638496 ]
[]
[]
[]
[]
665
-0.75467
-24,978.104707
-16.458868
-24,995.318245
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.438249
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9787334599711655, 1.9787334599711655, 0 ], [ 1.9787334599711655, 0, 1.9768138601070098 ], [ 0, 1.9787334599711655, 1.9768138601070098 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Re2", "chemical_formula_reduced": "MoRe", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODE5Mw==", "lattice_vectors": [ [ 3.957466719942345, 0, 0 ], [ 0, 3.957466719942345, 0 ], [ 0, 0, 3.9536277202140195 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Re", "Re" ], "system_name": "bulk" } ]
[ -9039.507091777885 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.194048603200179, 2.4230450285286125, 9.999999292331042 ], [ 2.7969622020676534, 0, 9.999999292331042 ], [ 1.3970864011325252, 2.4230450285286125, 9.999999292331042 ], [ 5.593924404135307, 3.231801171295447, 12.284087930693167 ], [ 1.399875900935121, 0.8087560427668413, 12.284087930693167 ], [ 2.7969622020676534, 3.231801171295447, 12.284087930693167 ], [ 4.196838103002774, 0.8087560427668413, 12.284087930693167 ], [ 2.807759401303569, 1.6221386852062727, 14.496805574105997 ], [ 7.001817804503054, 4.045188313734561, 14.496805074106033 ], [ 5.581502205014387, 1.6087291861552213, 14.463294176477495 ], [ 4.181630104078998, 4.031764914684492, 14.4632884764779 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Re6", "chemical_formula_reduced": "MoRe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Re" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTc5NA==", "lattice_vectors": [ [ 5.593924604135292, 0, 0 ], [ 2.7941728022650505, 4.846089657057254, 0 ], [ 0, 0, 24.568176261386306 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Re", "Re", "Mo", "Mo", "Re", "Re", "Mo", "Mo", "Re", "Re" ], "system_name": "star" } ]
[ -27109.671468254353 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 4.191259189768959, 0.8055328162022491, 9.999999450873297 ], [ 1.3942968877013127, 0.8055328162022491, 9.999999450873297 ], [ 2.791383288833838, 3.2285776447308763, 9.999999450873297 ], [ 5.5883455909014845, 3.2285776447308763, 9.999999450873297 ], [ 2.7941727912566936, 1.6142888199423933, 12.284088130693153 ], [ 5.591135093324339, 1.6142888199423933, 12.284088130693153 ], [ 4.191259192389219, 4.03733364847102, 12.284088130693153 ], [ 6.988221494456864, 4.03733364847102, 12.284088130693153 ], [ 2.801449422344338, 0.0025926434282566597, 14.43552787101536 ], [ 6.878964834112898, 2.3583242834797993, 14.443397549235407 ], [ 4.143511585445333, 2.4087498768730464, 14.537973579071608 ], [ -0.037630606250596624, -0.03660579113636161, 14.537971638185681 ], [ 3.47313645805672, 3.6224734674431196, 15.812125682976585 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Re6", "chemical_formula_reduced": "HMo6Re6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4NDU3MA==", "lattice_vectors": [ [ 5.593924604135292, 0, 0 ], [ 2.7941728022650505, 4.846089657057254, 0 ], [ 0, 0, 24.568176261386306 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Mo", "Re", "Mo", "Mo", "Re", "Re", "Mo", "Re", "Re", "Mo", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27126.56858455248 ]
[]
[]
[]
[]
668
-0.438249
-27,109.671468
-16.458868
-27,126.568585
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.65154
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9890409592417357, 1.9890409592417357 ], [ 1.9890409592417357, 0, 1.9890409592417357 ], [ 1.9890409592417357, 1.9890409592417357, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Tc", "chemical_formula_reduced": "Mo3Tc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Tc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA4OQ==", "lattice_vectors": [ [ 3.9780817184834856, 0, 0 ], [ 0, 3.9780817184834856, 0 ], [ 0, 0, 3.9780817184834856 ] ], "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": [ "Mo", "Mo", "Mo", "Tc" ], "system_name": "bulk" } ]
[ -8099.308404376086 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064643004688804, 2.4360676276070437, 9.999999292331042 ], [ 1.4064643004688804, 2.4360676276070437, 9.999999292331042 ], [ 2.8129286009377608, 0, 9.999999292331042 ], [ 2.8129286009377608, 1.6240450850713626, 12.2967459297974 ], [ 1.4064643004688804, 4.060112712678407, 12.2967459297974 ], [ -1.4064643004688804, 4.060112712678407, 12.2967459297974 ], [ 0, 1.6240450850713626, 12.2967459297974 ], [ 0.0000010999999221564148, 3.2344212711100306, 14.511350173076721 ], [ 1.3946267013065905, 0.818856942052032, 14.511350873076672 ], [ 4.231232100568818, 0.8188563420520745, 14.511350073076729 ], [ 2.812930700937612, 3.2480895701427674, 14.523723472201102 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Tc3", "chemical_formula_reduced": "Mo3Tc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Tc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTA2NQ==", "lattice_vectors": [ [ 5.625857601875493, 0, 0 ], [ -2.8129288009377467, 4.87213565521406, 0 ], [ 0, 0, 24.593492259594772 ] ], "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": [ "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc" ], "system_name": "star" } ]
[ -24289.62658120074 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999483196369 ], [ -1.4064644004688733, 2.43606782760703, 9.999999483196369 ], [ 1.4064644004688733, 2.43606782760703, 9.999999483196369 ], [ 2.8129288009377467, 0, 9.999999483196369 ], [ 2.812928803750675, 1.6240452167806414, 12.296746129797386 ], [ 1.406464403281802, 4.060113044387672, 12.296746129797386 ], [ -1.4064643976559448, 4.060113044387672, 12.296746129797386 ], [ 2.8129286677724963e-9, 1.6240452167806414, 12.296746129797386 ], [ 0.24682415070429942, 3.4304259106767345, 14.573761245404086 ], [ 1.6877870216588602, 0.9345914634395307, 14.573758171217554 ], [ 4.600803820879941, 1.032230255643256, 14.449371394887784 ], [ 2.9094672318774677, 3.3038254194023944, 14.515860171740016 ], [ -0.5028739371331841, 4.5817906115326865, 15.8485349864001 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Tc3", "chemical_formula_reduced": "HMo9Tc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNzE1Mw==", "lattice_vectors": [ [ 5.625857601875493, 0, 0 ], [ -2.8129288009377467, 4.87213565521406, 0 ], [ 0, 0, 24.593492259594772 ] ], "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": [ "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "H" ], "system_name": "Hstar" } ]
[ -24306.73698903325 ]
[]
[]
[]
[]
669
-0.65154
-24,289.626581
-16.458868
-24,306.736989
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.741557
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9890409592417357, 1.9890409592417357 ], [ 1.9890409592417357, 0, 1.9890409592417357 ], [ 1.9890409592417357, 1.9890409592417357, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Tc", "chemical_formula_reduced": "Mo3Tc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Tc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA4OQ==", "lattice_vectors": [ [ 3.9780817184834856, 0, 0 ], [ 0, 3.9780817184834856, 0 ], [ 0, 0, 3.9780817184834856 ] ], "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": [ "Mo", "Mo", "Mo", "Tc" ], "system_name": "bulk" } ]
[ -8099.308404376086 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064643004688804, 2.4360676276070437, 9.999999292331042 ], [ 1.4064643004688804, 2.4360676276070437, 9.999999292331042 ], [ 2.8129286009377608, 0, 9.999999292331042 ], [ 2.8129286009377608, 1.6240450850713626, 12.2967459297974 ], [ 1.4064643004688804, 4.060112712678407, 12.2967459297974 ], [ -1.4064643004688804, 4.060112712678407, 12.2967459297974 ], [ 0, 1.6240450850713626, 12.2967459297974 ], [ 0.0000010999999221564148, 3.2344212711100306, 14.511350173076721 ], [ 1.3946267013065905, 0.818856942052032, 14.511350873076672 ], [ 4.231232100568818, 0.8188563420520745, 14.511350073076729 ], [ 2.812930700937612, 3.2480895701427674, 14.523723472201102 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Tc3", "chemical_formula_reduced": "Mo3Tc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Tc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTA2NQ==", "lattice_vectors": [ [ 5.625857601875493, 0, 0 ], [ -2.8129288009377467, 4.87213565521406, 0 ], [ 0, 0, 24.593492259594772 ] ], "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": [ "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc" ], "system_name": "star" } ]
[ -24289.62658120074 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999483196369 ], [ -1.4064644004688733, 2.43606782760703, 9.999999483196369 ], [ 1.4064644004688733, 2.43606782760703, 9.999999483196369 ], [ 2.8129288009377467, 0, 9.999999483196369 ], [ 2.812928803750675, 1.6240452167806414, 12.296746129797386 ], [ 1.406464403281802, 4.060113044387672, 12.296746129797386 ], [ -1.4064643976559448, 4.060113044387672, 12.296746129797386 ], [ 2.8129286677724963e-9, 1.6240452167806414, 12.296746129797386 ], [ -0.3091924587114101, 3.4490496394745187, 14.530680628265015 ], [ 1.121169873179244, 0.976739821779222, 14.506739453794115 ], [ 3.890762341393643, 0.9793129671434886, 14.530681366069782 ], [ 2.491401652247154, 3.433726602314122, 14.50778701359691 ], [ -0.35027875219031734, 1.8262806688844895, 15.628666386534698 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Tc3", "chemical_formula_reduced": "HMo9Tc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNzE0OQ==", "lattice_vectors": [ [ 5.625857601875493, 0, 0 ], [ -2.8129288009377467, 4.87213565521406, 0 ], [ 0, 0, 24.593492259594772 ] ], "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": [ "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "H" ], "system_name": "Hstar" } ]
[ -24306.82700565164 ]
[]
[]
[]
[]
670
-0.741557
-24,289.626581
-16.458868
-24,306.827006
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.777555
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9933127589394337, 1.9933127589394337 ], [ 1.9933127589394337, 0, 1.9933127589394337 ], [ 1.9933127589394337, 1.9933127589394337, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Re", "chemical_formula_reduced": "Mo3Re", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Re" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyNg==", "lattice_vectors": [ [ 3.986625717878853, 0, 0 ], [ 0, 3.986625717878853, 0 ], [ 0, 0, 3.986625717878853 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re" ], "system_name": "bulk" } ]
[ -8328.930316896787 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4094850002551147, 2.4412996272367913, 9.999999292331042 ], [ 1.4094850002551147, 2.4412996272367913, 9.999999292331042 ], [ 2.8189699005102367, 0, 9.999999292331042 ], [ 2.8189699005102367, 1.6275330848245277, 12.301678629448329 ], [ 1.4094850002551147, 4.0688326120613265, 12.301678629448329 ], [ -1.4094850002551147, 4.0688326120613265, 12.301678629448329 ], [ 0, 1.6275330848245277, 12.301678629448329 ], [ 0.000010499999256947594, 3.2381914708432253, 14.547280370534052 ], [ 1.3948671012895781, 0.8222095418147789, 14.54728097053401 ], [ 4.243072999730874, 0.8221979418155998, 14.547280070534073 ], [ 2.8189874005089983, 3.255069169648843, 14.49533197421028 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Re3", "chemical_formula_reduced": "Mo3Re", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Re" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkwNw==", "lattice_vectors": [ [ 5.637939601020488, 0, 0 ], [ -2.818969800510244, 4.882599654473554, 0 ], [ 0, 0, 24.603357258896658 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re" ], "system_name": "star" } ]
[ -24978.10470702171 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999301267595 ], [ -1.409484900255122, 2.441299827236777, 9.999999301267595 ], [ 1.409484900255122, 2.441299827236777, 9.999999301267595 ], [ 2.818969800510244, 0, 9.999999301267595 ], [ 2.818969803329214, 1.6275332165303182, 12.301678629448329 ], [ 1.409484903074092, 4.068833043767095, 12.301678629448329 ], [ -1.409484897436152, 4.068833043767095, 12.301678629448329 ], [ 2.818969724316389e-9, 1.6275332165303182, 12.301678629448329 ], [ 0.06473468718836695, 2.9091354584258995, 14.528853579110526 ], [ 1.4616865689261216, 0.5575974067107595, 14.548598880461867 ], [ 4.295060670848768, 0.4910176870278001, 14.518971419237277 ], [ 2.8273631393238023, 2.9226181372815723, 14.526915080592099 ], [ -1.430991325458809, 3.653797024964708, 15.590742376082186 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Re3", "chemical_formula_reduced": "HMo9Re3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMjM3OA==", "lattice_vectors": [ [ 5.637939601020488, 0, 0 ], [ -2.818969800510244, 4.882599654473554, 0 ], [ 0, 0, 24.603357258896658 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "H" ], "system_name": "Hstar" } ]
[ -24995.341129276272 ]
[]
[]
[]
[]
672
-0.777555
-24,978.104707
-16.458868
-24,995.341129
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.736974
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9890409592417357, 1.9890409592417357 ], [ 1.9890409592417357, 0, 1.9890409592417357 ], [ 1.9890409592417357, 1.9890409592417357, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Tc", "chemical_formula_reduced": "Mo3Tc", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Tc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA4OQ==", "lattice_vectors": [ [ 3.9780817184834856, 0, 0 ], [ 0, 3.9780817184834856, 0 ], [ 0, 0, 3.9780817184834856 ] ], "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": [ "Mo", "Mo", "Mo", "Tc" ], "system_name": "bulk" } ]
[ -8099.308404376086 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4064643004688804, 2.4360676276070437, 9.999999292331042 ], [ 1.4064643004688804, 2.4360676276070437, 9.999999292331042 ], [ 2.8129286009377608, 0, 9.999999292331042 ], [ 2.8129286009377608, 1.6240450850713626, 12.2967459297974 ], [ 1.4064643004688804, 4.060112712678407, 12.2967459297974 ], [ -1.4064643004688804, 4.060112712678407, 12.2967459297974 ], [ 0, 1.6240450850713626, 12.2967459297974 ], [ 0.0000010999999221564148, 3.2344212711100306, 14.511350173076721 ], [ 1.3946267013065905, 0.818856942052032, 14.511350873076672 ], [ 4.231232100568818, 0.8188563420520745, 14.511350073076729 ], [ 2.812930700937612, 3.2480895701427674, 14.523723472201102 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Tc3", "chemical_formula_reduced": "Mo3Tc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Tc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTA2NQ==", "lattice_vectors": [ [ 5.625857601875493, 0, 0 ], [ -2.8129288009377467, 4.87213565521406, 0 ], [ 0, 0, 24.593492259594772 ] ], "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": [ "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc" ], "system_name": "star" } ]
[ -24289.62658120074 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999483196369 ], [ -1.4064644004688733, 2.43606782760703, 9.999999483196369 ], [ 1.4064644004688733, 2.43606782760703, 9.999999483196369 ], [ 2.8129288009377467, 0, 9.999999483196369 ], [ 2.812928803750675, 1.6240452167806414, 12.296746129797386 ], [ 1.406464403281802, 4.060113044387672, 12.296746129797386 ], [ -1.4064643976559448, 4.060113044387672, 12.296746129797386 ], [ 2.8129286677724963e-9, 1.6240452167806414, 12.296746129797386 ], [ 0.04083268544407237, 2.921584160312264, 14.489362774277144 ], [ 1.4426289939997152, 0.5615845530700178, 14.526609913426206 ], [ 4.266991019997951, 0.505445647694546, 14.50157233647688 ], [ 2.798272162002256, 2.930258578842706, 14.54246634621915 ], [ -1.4138157114101728, 3.6869908251836065, 15.571406514400818 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Tc3", "chemical_formula_reduced": "HMo9Tc3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Tc" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNzE1MQ==", "lattice_vectors": [ [ 5.625857601875493, 0, 0 ], [ -2.8129288009377467, 4.87213565521406, 0 ], [ 0, 0, 24.593492259594772 ] ], "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": [ "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "Mo", "Mo", "Mo", "Tc", "H" ], "system_name": "Hstar" } ]
[ -24306.82242271037 ]
[]
[]
[]
[]
674
-0.736974
-24,289.626581
-16.458868
-24,306.822423
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.709704
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.984146959588069, 1.984146959588069 ], [ 1.984146959588069, 0, 1.984146959588069 ], [ 1.984146959588069, 1.984146959588069, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Os", "chemical_formula_reduced": "Mo3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc2Mw==", "lattice_vectors": [ [ 3.9682937191761525, 0, 0 ], [ 0, 3.9682937191761525, 0 ], [ 0, 0, 3.9682937191761525 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Os" ], "system_name": "bulk" } ]
[ -8433.08433031971 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4030038007137693, 2.4300738280312064, 9.999999292331042 ], [ 1.4030038007137693, 2.4300738280312064, 9.999999292331042 ], [ 2.8060075014275454, 0, 9.999999292331042 ], [ 2.8060075014275454, 1.62004918535414, 12.291094830197311 ], [ 1.4030038007137693, 4.050123013385346, 12.291094830197311 ], [ -1.4030038007137693, 4.050123013385346, 12.291094830197311 ], [ 0, 1.62004918535414, 12.291094830197311 ], [ -0.0000020999998513895185, 3.223475671884617, 14.479749575312997 ], [ 1.3886115017322676, 0.8183305420892837, 14.47974997531297 ], [ 4.223403901122795, 0.8183323420891563, 14.479750275312949 ], [ 2.806012301427206, 3.2401210707066737, 14.491579774475811 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Os3", "chemical_formula_reduced": "Mo3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM0Nw==", "lattice_vectors": [ [ 5.61201460285512, 0, 0 ], [ -2.806007801427524, 4.860147656062413, 0 ], [ 0, 0, 24.582189260394653 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Os", "Mo", "Mo", "Mo", "Os", "Mo", "Mo", "Mo", "Os" ], "system_name": "star" } ]
[ -25290.737966487923 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999119029443 ], [ -1.403003900713762, 2.4300738280312064, 9.999999119029443 ], [ 1.403003400713798, 2.4300738280312064, 9.999999119029443 ], [ -4.99999964098663e-7, 4.860147656062413, 9.999999119029443 ], [ 2.8060071375669127, 1.6200492170674217, 12.291094630197327 ], [ 1.4030032368531509, 4.050123045098628, 12.291094630197327 ], [ -1.403004064574409, 4.050123045098628, 12.291094630197327 ], [ -1.6386064727313965e-7, 1.6200492170674217, 12.291094630197327 ], [ 0.0009837876477878371, 3.2585636903274744, 14.474888491928562 ], [ 1.4195012722264773, 0.8005002379239711, 14.474639990577327 ], [ 4.193511706125446, 0.7999413209435239, 14.474888024866965 ], [ 2.805731651059509, 3.2402573366624585, 14.494255446826417 ], [ 0.0017384075003104016, 1.6190473122085676, 15.58442332795493 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Os3", "chemical_formula_reduced": "HMo9Os3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Os" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxNTg1NQ==", "lattice_vectors": [ [ 5.61201460285512, 0, 0 ], [ -2.806007801427524, 4.860147656062413, 0 ], [ 0, 0, 24.582189260394653 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Os", "Mo", "Mo", "Mo", "Os", "Mo", "Mo", "Mo", "Os", "H" ], "system_name": "Hstar" } ]
[ -25307.906538517385 ]
[]
[]
[]
[]
676
-0.709704
-25,290.737966
-16.458868
-25,307.906539
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.833888
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9933127589394337, 1.9933127589394337 ], [ 1.9933127589394337, 0, 1.9933127589394337 ], [ 1.9933127589394337, 1.9933127589394337, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Re", "chemical_formula_reduced": "Mo3Re", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Re" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkyNg==", "lattice_vectors": [ [ 3.986625717878853, 0, 0 ], [ 0, 3.986625717878853, 0 ], [ 0, 0, 3.986625717878853 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re" ], "system_name": "bulk" } ]
[ -8328.930316896787 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4094850002551147, 2.4412996272367913, 9.999999292331042 ], [ 1.4094850002551147, 2.4412996272367913, 9.999999292331042 ], [ 2.8189699005102367, 0, 9.999999292331042 ], [ 2.8189699005102367, 1.6275330848245277, 12.301678629448329 ], [ 1.4094850002551147, 4.0688326120613265, 12.301678629448329 ], [ -1.4094850002551147, 4.0688326120613265, 12.301678629448329 ], [ 0, 1.6275330848245277, 12.301678629448329 ], [ 0.000010499999256947594, 3.2381914708432253, 14.547280370534052 ], [ 1.3948671012895781, 0.8222095418147789, 14.54728097053401 ], [ 4.243072999730874, 0.8221979418155998, 14.547280070534073 ], [ 2.8189874005089983, 3.255069169648843, 14.49533197421028 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Re3", "chemical_formula_reduced": "Mo3Re", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Re" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkwNw==", "lattice_vectors": [ [ 5.637939601020488, 0, 0 ], [ -2.818969800510244, 4.882599654473554, 0 ], [ 0, 0, 24.603357258896658 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re" ], "system_name": "star" } ]
[ -24978.10470702171 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999301267595 ], [ -1.409484900255122, 2.441299827236777, 9.999999301267595 ], [ 1.409484900255122, 2.441299827236777, 9.999999301267595 ], [ 2.818969800510244, 0, 9.999999301267595 ], [ 2.818969803329214, 1.6275332165303182, 12.301678629448329 ], [ 1.409484903074092, 4.068833043767095, 12.301678629448329 ], [ -1.409484897436152, 4.068833043767095, 12.301678629448329 ], [ 2.818969724316389e-9, 1.6275332165303182, 12.301678629448329 ], [ 0.20783073042524358, 3.3358363788803977, 14.5545058759028 ], [ 1.5831914233563795, 0.9533674489621403, 14.554539041228384 ], [ 4.475959589611232, 0.9566108964388115, 14.566815673640143 ], [ 3.02338392544242, 3.372932969748987, 14.462176586480407 ], [ 0.19369774076129076, 4.99448223815117, 15.608910282389589 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Re3", "chemical_formula_reduced": "HMo9Re3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Re" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMjM4MQ==", "lattice_vectors": [ [ 5.637939601020488, 0, 0 ], [ -2.818969800510244, 4.882599654473554, 0 ], [ 0, 0, 24.603357258896658 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "Mo", "Mo", "Mo", "Re", "H" ], "system_name": "Hstar" } ]
[ -24995.39746228315 ]
[]
[]
[]
[]
677
-0.833888
-24,978.104707
-16.458868
-24,995.397462
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.681382
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.984146959588069, 1.984146959588069 ], [ 1.984146959588069, 0, 1.984146959588069 ], [ 1.984146959588069, 1.984146959588069, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Os", "chemical_formula_reduced": "Mo3Os", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc2Mw==", "lattice_vectors": [ [ 3.9682937191761525, 0, 0 ], [ 0, 3.9682937191761525, 0 ], [ 0, 0, 3.9682937191761525 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Os" ], "system_name": "bulk" } ]
[ -8433.08433031971 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4030038007137693, 2.4300738280312064, 9.999999292331042 ], [ 1.4030038007137693, 2.4300738280312064, 9.999999292331042 ], [ 2.8060075014275454, 0, 9.999999292331042 ], [ 2.8060075014275454, 1.62004918535414, 12.291094830197311 ], [ 1.4030038007137693, 4.050123013385346, 12.291094830197311 ], [ -1.4030038007137693, 4.050123013385346, 12.291094830197311 ], [ 0, 1.62004918535414, 12.291094830197311 ], [ -0.0000020999998513895185, 3.223475671884617, 14.479749575312997 ], [ 1.3886115017322676, 0.8183305420892837, 14.47974997531297 ], [ 4.223403901122795, 0.8183323420891563, 14.479750275312949 ], [ 2.806012301427206, 3.2401210707066737, 14.491579774475811 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Os3", "chemical_formula_reduced": "Mo3Os", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Os" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM0Nw==", "lattice_vectors": [ [ 5.61201460285512, 0, 0 ], [ -2.806007801427524, 4.860147656062413, 0 ], [ 0, 0, 24.582189260394653 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Os", "Mo", "Mo", "Mo", "Os", "Mo", "Mo", "Mo", "Os" ], "system_name": "star" } ]
[ -25290.737966487923 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999119029443 ], [ -1.403003900713762, 2.4300738280312064, 9.999999119029443 ], [ 1.403003400713798, 2.4300738280312064, 9.999999119029443 ], [ -4.99999964098663e-7, 4.860147656062413, 9.999999119029443 ], [ 2.8060071375669127, 1.6200492170674217, 12.291094630197327 ], [ 1.4030032368531509, 4.050123045098628, 12.291094630197327 ], [ -1.403004064574409, 4.050123045098628, 12.291094630197327 ], [ -1.6386064727313965e-7, 1.6200492170674217, 12.291094630197327 ], [ 0.044256958636715193, 3.2207214531231165, 14.475094441510185 ], [ 1.4285779574258946, 0.8474372742972665, 14.47297707922043 ], [ 4.257565170579988, 0.8212780058329807, 14.473274056648883 ], [ 2.7722615990788224, 3.2100200057826287, 14.51347751430077 ], [ -1.4977028087438404, 3.986947424321179, 15.536364189245475 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Os3", "chemical_formula_reduced": "HMo9Os3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Os" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxNTg1OQ==", "lattice_vectors": [ [ 5.61201460285512, 0, 0 ], [ -2.806007801427524, 4.860147656062413, 0 ], [ 0, 0, 24.582189260394653 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Os", "Mo", "Mo", "Mo", "Os", "Mo", "Mo", "Mo", "Os", "H" ], "system_name": "Hstar" } ]
[ -25307.878215684545 ]
[]
[]
[]
[]
678
-0.681382
-25,290.737966
-16.458868
-25,307.878216
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.055728
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9282990635402515, 1.9282990635402515 ], [ 1.9282990635402515, 0, 1.9282990635402515 ], [ 1.9282990635402515, 1.9282990635402515, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "PtRu3", "chemical_formula_reduced": "PtRu3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg0Ng==", "lattice_vectors": [ [ 3.856597727080531, 0, 0 ], [ 0, 3.856597727080531, 0 ], [ 0, 0, 3.856597727080531 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Pt" ], "system_name": "bulk" } ]
[ -10854.867678433497 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3635133035083893, 2.3616743328716265, 9.999999292331042 ], [ 1.3635133035083893, 2.3616743328716265, 9.999999292331042 ], [ 2.7270266070167786, 0, 9.999999292331042 ], [ 2.7270266070167786, 1.574449588581082, 12.226607234760898 ], [ 1.3635133035083893, 3.936123921452709, 12.226607234760898 ], [ -1.3635133035083893, 3.936123921452709, 12.226607234760898 ], [ 0, 1.574449588581082, 12.226607234760898 ], [ -0.000022599998400668155, 3.2218564719992027, 14.375528382688408 ], [ 1.426692899037365, 0.7507275468733382, 14.375517382689187 ], [ 4.027340914997565, 0.7507424468722838, 14.375526582688536 ], [ 2.7270161070175214, 3.148894077162525, 14.402409880786088 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pt3Ru9", "chemical_formula_reduced": "PtRu3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDc3Nw==", "lattice_vectors": [ [ 5.454053614033529, 0, 0 ], [ -2.7270268070167645, 4.723348665743253, 0 ], [ 0, 0, 24.453214269521812 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Pt", "Ru", "Ru", "Ru", "Pt", "Ru", "Ru", "Ru", "Pt" ], "system_name": "star" } ]
[ -32557.702163453032 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999242109254 ], [ -1.3635134035083822, 2.3616743328716265, 9.999999242109254 ], [ 1.3635134035083822, 2.3616743328716265, 9.999999242109254 ], [ 0, 4.723348665743253, 9.999999242109254 ], [ 2.727026809743791, 1.5744495536733014, 12.226607134760906 ], [ 1.363513406235409, 3.936123886544928, 12.226607134760906 ], [ -1.3635134007813554, 3.936123886544928, 12.226607134760906 ], [ 2.7270267155543593e-9, 1.5744495536733014, 12.226607134760906 ], [ 0.003308772527650383, 3.198209488199152, 14.415620093370668 ], [ 1.4114993452802298, 0.7642534106145527, 14.375211621401354 ], [ 4.01468176408307, 0.745459083466495, 14.365441510812467 ], [ 2.7071096367614738, 3.1558639352917206, 14.438983232254483 ], [ -1.4071016164080015, 3.1370916425651885, 15.590362557149561 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HPt3Ru9", "chemical_formula_reduced": "HPt3Ru9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMjkxNQ==", "lattice_vectors": [ [ 5.454053614033529, 0, 0 ], [ -2.7270268070167645, 4.723348665743253, 0 ], [ 0, 0, 24.453214269521812 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Ru", "Pt", "Ru", "Ru", "Ru", "Pt", "Ru", "Ru", "Ru", "Pt", "H" ], "system_name": "Hstar" } ]
[ -32574.21675898783 ]
[]
[]
[]
[]
681
-0.055728
-32,557.702163
-16.458868
-32,574.216759
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.348422
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9681187607223347, 1.9681187607223347, 0 ], [ 1.9681187607223347, 0, 1.949607662032308 ], [ 0, 1.9681187607223347, 1.949607662032308 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Os2", "chemical_formula_reduced": "MoOs", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODExMg==", "lattice_vectors": [ [ 3.936237721444656, 0, 0 ], [ 0, 3.936237721444656, 0 ], [ 0, 0, 3.8992157240645877 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Os", "Os" ], "system_name": "bulk" } ]
[ -9247.537924283652 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.142413406854241, 2.406644729689211, 9.999999292331042 ], [ 2.7703087039538388, 0, 9.999999292331042 ], [ 1.3721047029004025, 2.406644729689211, 9.999999292331042 ], [ 5.540617307907685, 3.2189683722035847, 12.265406332015207 ], [ 1.3982040010534362, 0.8123236425143734, 12.265406332015207 ], [ 2.7703087039538388, 3.2189683722035847, 12.265406332015207 ], [ 4.168512605007281, 0.8123236425143734, 12.265406332015207 ], [ 2.8015640017419985, 1.6276438848166868, 14.42204827939634 ], [ 6.943974908596417, 4.034286814506025, 14.42204827939634 ], [ 5.555959306821979, 1.6183955854711602, 14.431184678749785 ], [ 4.157752205768762, 4.025042015160251, 14.431184078749828 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Os6", "chemical_formula_reduced": "MoOs", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTY1MA==", "lattice_vectors": [ [ 5.540617607907664, 0, 0 ], [ 2.744209805800777, 4.813289659378408, 0 ], [ 0, 0, 24.53081226403044 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Os", "Os", "Mo", "Mo", "Os", "Os", "Mo", "Mo", "Os", "Os" ], "system_name": "star" } ]
[ -27733.904524406273 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 4.116314341681743, 0.7819975254393187, 9.999999111378754 ], [ 1.3460055377279116, 0.7819975254393187, 9.999999111378754 ], [ 2.7181104406283003, 3.188642355128523, 9.999999111378754 ], [ 5.488419244582133, 3.188642355128523, 9.999999111378754 ], [ 6.886623329145287, 4.000966007253465, 12.26540613201522 ], [ 5.514518426244898, 1.5943211775642614, 12.26540613201522 ], [ 2.7442096222910664, 1.5943211775642614, 12.26540613201522 ], [ 4.116314525191455, 4.000966007253465, 12.26540613201522 ], [ 2.7208885054915335, -0.028708553309534653, 14.4233001219312 ], [ -0.02905139503959881, -0.0072288101951995054, 14.461884513887233 ], [ 6.919571379853721, 2.4106221327606727, 14.410465576423846 ], [ 4.1217338022857835, 2.38498589261414, 14.461887555707952 ], [ 4.825958148688459, 1.1942849244206772, 15.750134421396343 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Os6", "chemical_formula_reduced": "HMo6Os6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Os" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4ODkzMQ==", "lattice_vectors": [ [ 5.540617607907664, 0, 0 ], [ 2.744209805800777, 4.813289659378408, 0 ], [ 0, 0, 24.53081226403044 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Mo", "Os", "Mo", "Mo", "Os", "Mo", "Os", "Os", "Mo", "Os", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27750.71181374934 ]
[]
[]
[]
[]
684
-0.348422
-27,733.904524
-16.458868
-27,750.711814
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.404833
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9681187607223347, 1.9681187607223347, 0 ], [ 1.9681187607223347, 0, 1.949607662032308 ], [ 0, 1.9681187607223347, 1.949607662032308 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Os2", "chemical_formula_reduced": "MoOs", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODExMg==", "lattice_vectors": [ [ 3.936237721444656, 0, 0 ], [ 0, 3.936237721444656, 0 ], [ 0, 0, 3.8992157240645877 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Os", "Os" ], "system_name": "bulk" } ]
[ -9247.537924283652 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.142413406854241, 2.406644729689211, 9.999999292331042 ], [ 2.7703087039538388, 0, 9.999999292331042 ], [ 1.3721047029004025, 2.406644729689211, 9.999999292331042 ], [ 5.540617307907685, 3.2189683722035847, 12.265406332015207 ], [ 1.3982040010534362, 0.8123236425143734, 12.265406332015207 ], [ 2.7703087039538388, 3.2189683722035847, 12.265406332015207 ], [ 4.168512605007281, 0.8123236425143734, 12.265406332015207 ], [ 2.8015640017419985, 1.6276438848166868, 14.42204827939634 ], [ 6.943974908596417, 4.034286814506025, 14.42204827939634 ], [ 5.555959306821979, 1.6183955854711602, 14.431184678749785 ], [ 4.157752205768762, 4.025042015160251, 14.431184078749828 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Os6", "chemical_formula_reduced": "MoOs", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Os" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTY1MA==", "lattice_vectors": [ [ 5.540617607907664, 0, 0 ], [ 2.744209805800777, 4.813289659378408, 0 ], [ 0, 0, 24.53081226403044 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Os", "Os", "Mo", "Mo", "Os", "Os", "Mo", "Mo", "Os", "Os" ], "system_name": "star" } ]
[ -27733.904524406273 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 4.116314341681743, 0.7819975254393187, 9.999999111378754 ], [ 1.3460055377279116, 0.7819975254393187, 9.999999111378754 ], [ 2.7181104406283003, 3.188642355128523, 9.999999111378754 ], [ 5.488419244582133, 3.188642355128523, 9.999999111378754 ], [ 6.886623329145287, 4.000966007253465, 12.26540613201522 ], [ 5.514518426244898, 1.5943211775642614, 12.26540613201522 ], [ 2.7442096222910664, 1.5943211775642614, 12.26540613201522 ], [ 4.116314525191455, 4.000966007253465, 12.26540613201522 ], [ 2.781644774220986, -0.06101511765208922, 14.463706147475149 ], [ 0.012425335558059511, 0.007218837059025273, 14.423306009326144 ], [ 6.865330763867093, 2.446713020952382, 14.463706000290273 ], [ 4.127528904999306, 2.39799748045862, 14.41214363116758 ], [ 2.0795238332642496, 1.2081545677861556, 15.57108517562936 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Os6", "chemical_formula_reduced": "HMo6Os6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Os" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4NjIzNA==", "lattice_vectors": [ [ 5.540617607907664, 0, 0 ], [ 2.744209805800777, 4.813289659378408, 0 ], [ 0, 0, 24.53081226403044 ] ], "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Mo", "Os", "Mo", "Mo", "Os", "Mo", "Os", "Os", "Mo", "Os", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27750.768225261065 ]
[]
[]
[]
[]
685
-0.404833
-27,733.904524
-16.458868
-27,750.768225
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.432343
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9691960606460979, 1.9691960606460979, 0 ], [ 1.9691960606460979, 0, 1.9194687641651444 ], [ 0, 1.9691960606460979, 1.9194687641651444 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Ru2", "chemical_formula_reduced": "MoRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODAyMQ==", "lattice_vectors": [ [ 3.9383917212922235, 0, 0 ], [ 0, 3.9383917212922235, 0 ], [ 0, 0, 3.838937728330275 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ru", "Ru" ], "system_name": "bulk" } ]
[ -9120.184095192231 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.089700710584555, 2.401484030054418, 9.999999292331042 ], [ 2.7499295053960116, 0, 9.999999292331042 ], [ 1.339771205188544, 2.401484030054418, 9.999999292331042 ], [ 5.499859110792016, 3.2295330714559536, 12.254208732807626 ], [ 1.4101583002074676, 0.8280490414015356, 12.254208732807626 ], [ 2.7499295053960116, 3.2295330714559536, 12.254208732807626 ], [ 4.160087805603479, 0.8280490414015356, 12.254208732807626 ], [ 2.8105516011059737, 1.650363683208877, 14.374896282733141 ], [ 6.900251211690607, 4.051847313263323, 14.374896382733134 ], [ 5.554148106950152, 1.6466449834720378, 14.430439578802515 ], [ 4.143989406742713, 4.048129413526427, 14.430438978802558 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Ru6", "chemical_formula_reduced": "MoRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQ4Ng==", "lattice_vectors": [ [ 5.499858610792051, 0, 0 ], [ 2.6795428103770593, 4.802967660108864, 0 ], [ 0, 0, 24.508417265615268 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ru", "Ru", "Mo", "Mo", "Ru", "Ru", "Mo", "Mo", "Ru", "Ru" ], "system_name": "star" } ]
[ -27352.445432135588 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 4.0193133997596195, 0.7453859322401957, 9.99999918789742 ], [ 2.6091554995521236, 3.1468697622946276, 9.99999918789742 ], [ 5.359084804948148, 3.1468697622946276, 9.99999918789742 ], [ 1.2693840943635937, 0.7453859322401957, 9.99999918789742 ], [ 6.7692431130586295, 3.974918711201746, 12.254208632807634 ], [ 2.679542402474074, 1.5734348811473138, 12.254208632807634 ], [ 5.4294717078701, 1.5734348811473138, 12.254208632807634 ], [ 4.019313807662604, 3.974918711201746, 12.254208632807634 ], [ 2.752883112384222, 0.0017368155444749467, 14.411632450787804 ], [ -0.0356220305442763, -0.02974925988788108, 14.409150556896568 ], [ 1.287674106844091, 2.3708885610339965, 14.422836767841787 ], [ 4.046369956915298, 2.3848710133187496, 14.409151047064913 ], [ 3.3642583998851623, 3.5902699530307545, 15.696625017104662 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Ru6", "chemical_formula_reduced": "HMo6Ru6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NjUxMA==", "lattice_vectors": [ [ 5.499858610792051, 0, 0 ], [ 2.6795428103770593, 4.802967660108864, 0 ], [ 0, 0, 24.508417265615268 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Mo", "Mo", "Mo", "Mo", "Ru", "Ru", "Ru", "Mo", "Ru", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27369.336642338898 ]
[]
[]
[]
[]
687
-0.432343
-27,352.445432
-16.458868
-27,369.336642
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.397812
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9818639597496297, 1.9818639597496297 ], [ 1.9818639597496297, 0, 1.9818639597496297 ], [ 1.9818639597496297, 1.9818639597496297, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrMo3", "chemical_formula_reduced": "IrMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg3MA==", "lattice_vectors": [ [ 3.963727719499274, 0, 0 ], [ 0, 3.963727719499274, 0 ], [ 0, 0, 3.963727719499274 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ir" ], "system_name": "bulk" } ]
[ -8209.732556163506 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4013894008280154, 2.4272777282290776, 9.999999292331042 ], [ 1.4013894008280154, 2.4272777282290776, 9.999999292331042 ], [ 2.802778801656031, 0, 9.999999292331042 ], [ 2.802778801656031, 1.6181850854860567, 12.288458630383868 ], [ 1.4013894008280154, 4.045462813715134, 12.288458630383868 ], [ -1.4013894008280154, 4.045462813715134, 12.288458630383868 ], [ 0, 1.6181850854860567, 12.288458630383868 ], [ 9.999999292331041e-8, 3.2236495718723104, 14.462226976553017 ], [ 1.3903713016077321, 0.8154539422928517, 14.46222737655299 ], [ 4.215185101704415, 0.8154540422928447, 14.462227676552969 ], [ 2.8027789016560236, 3.236369670972149, 14.512460172998171 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Mo9", "chemical_formula_reduced": "IrMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDUzNw==", "lattice_vectors": [ [ 5.605557603312062, 0, 0 ], [ -2.802778801656031, 4.854555656458141, 0 ], [ 0, 0, 24.576917260767736 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ir", "Mo", "Mo", "Mo", "Ir", "Mo", "Mo", "Mo", "Ir" ], "system_name": "star" } ]
[ -24620.628714049744 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999280181138 ], [ -1.4013894008280154, 2.4272778282290703, 9.999999280181138 ], [ 1.4013894008280154, 2.4272778282290703, 9.999999280181138 ], [ 0, 4.854555656458141, 9.999999280181138 ], [ 2.80277880445881, 1.618185217201195, 12.288458630383868 ], [ 1.4013894036307941, 4.045463045430266, 12.288458630383868 ], [ -1.4013893980252368, 4.045463045430266, 12.288458630383868 ], [ 2.8027786758144657e-9, 1.618185217201195, 12.288458630383868 ], [ 0.08542578578730087, 3.207938743725544, 14.47704768656717 ], [ 1.388069643017753, 0.7793758709232089, 14.440995143060585 ], [ 4.201027332883883, 0.8238832576015231, 14.46632359787427 ], [ 2.786490825419788, 3.21386793294945, 14.55329265698525 ], [ -1.4791700889197212, 3.2444322784717343, 15.687925389973127 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HIr3Mo9", "chemical_formula_reduced": "HIr3Mo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MTcyNQ==", "lattice_vectors": [ [ 5.605557603312062, 0, 0 ], [ -2.802778801656031, 4.854555656458141, 0 ], [ 0, 0, 24.576917260767736 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ir", "Mo", "Mo", "Mo", "Ir", "Mo", "Mo", "Mo", "Ir", "H" ], "system_name": "Hstar" } ]
[ -24637.485393959327 ]
[]
[]
[]
[]
688
-0.397812
-24,620.628714
-16.458868
-24,637.485394
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.75295
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9818639597496297, 1.9818639597496297 ], [ 1.9818639597496297, 0, 1.9818639597496297 ], [ 1.9818639597496297, 1.9818639597496297, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "IrMo3", "chemical_formula_reduced": "IrMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg3MA==", "lattice_vectors": [ [ 3.963727719499274, 0, 0 ], [ 0, 3.963727719499274, 0 ], [ 0, 0, 3.963727719499274 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ir" ], "system_name": "bulk" } ]
[ -8209.732556163506 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4013894008280154, 2.4272777282290776, 9.999999292331042 ], [ 1.4013894008280154, 2.4272777282290776, 9.999999292331042 ], [ 2.802778801656031, 0, 9.999999292331042 ], [ 2.802778801656031, 1.6181850854860567, 12.288458630383868 ], [ 1.4013894008280154, 4.045462813715134, 12.288458630383868 ], [ -1.4013894008280154, 4.045462813715134, 12.288458630383868 ], [ 0, 1.6181850854860567, 12.288458630383868 ], [ 9.999999292331041e-8, 3.2236495718723104, 14.462226976553017 ], [ 1.3903713016077321, 0.8154539422928517, 14.46222737655299 ], [ 4.215185101704415, 0.8154540422928447, 14.462227676552969 ], [ 2.8027789016560236, 3.236369670972149, 14.512460172998171 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ir3Mo9", "chemical_formula_reduced": "IrMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDUzNw==", "lattice_vectors": [ [ 5.605557603312062, 0, 0 ], [ -2.802778801656031, 4.854555656458141, 0 ], [ 0, 0, 24.576917260767736 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ir", "Mo", "Mo", "Mo", "Ir", "Mo", "Mo", "Mo", "Ir" ], "system_name": "star" } ]
[ -24620.628714049744 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999280181138 ], [ -1.4013894008280154, 2.4272778282290703, 9.999999280181138 ], [ 1.4013894008280154, 2.4272778282290703, 9.999999280181138 ], [ 0, 4.854555656458141, 9.999999280181138 ], [ 2.80277880445881, 1.618185217201195, 12.288458630383868 ], [ 1.4013894036307941, 4.045463045430266, 12.288458630383868 ], [ -1.4013893980252368, 4.045463045430266, 12.288458630383868 ], [ 2.8027786758144657e-9, 1.618185217201195, 12.288458630383868 ], [ -0.0009531157620699116, 3.26097188066629, 14.463743832600157 ], [ 1.4238414836382802, 0.7961328309927268, 14.465289597811273 ], [ 4.1823896666587235, 0.7976210921203272, 14.463743955484746 ], [ 2.798596108344725, 3.2387889254848807, 14.514242589764953 ], [ 0.0018150403130493542, 1.617140249823364, 15.569608104242278 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HIr3Mo9", "chemical_formula_reduced": "HIr3Mo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MTcyMw==", "lattice_vectors": [ [ 5.605557603312062, 0, 0 ], [ -2.802778801656031, 4.854555656458141, 0 ], [ 0, 0, 24.576917260767736 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ir", "Mo", "Mo", "Mo", "Ir", "Mo", "Mo", "Mo", "Ir", "H" ], "system_name": "Hstar" } ]
[ -24637.840531634956 ]
[]
[]
[]
[]
691
-0.75295
-24,620.628714
-16.458868
-24,637.840532
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.25839
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9580130614374838, 1.9580130614374838, 0 ], [ 1.9580130614374838, 0, 1.9619933611558105 ], [ 0, 1.9580130614374838, 1.9619933611558105 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Mo2", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxMg==", "lattice_vectors": [ [ 3.916025722874996, 0, 0 ], [ 0, 3.916025722874996, 0 ], [ 0, 0, 3.923986722311621 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -8800.585833313577 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7690128040455457, 0, 9.999999292331042 ], [ 1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ -1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ 2.7690128040455457, 1.596506387020191, 12.262431432225732 ], [ 0, 1.596506387020191, 12.262431432225732 ], [ -1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ 1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ -9.999999292331041e-8, 3.2295607714539933, 14.430615878790038 ], [ 2.7690127040455526, 3.229564571453724, 14.430616678789981 ], [ 4.15352270606807, 0.8734124381913086, 14.43987017813514 ], [ 1.3845036020229708, 0.873413338191245, 14.439870278135132 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Mo6", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5Mg==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir" ], "system_name": "star" } ]
[ -26392.814615914747 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3774076528010384, 0.8039843624000514, 9.999999482880412 ], [ 4.1492619566455, 0.8039843624000514, 9.999999482880412 ], [ 2.7604950549242293, 3.2028386926405648, 9.999999482880412 ], [ 5.532349358768691, 3.2028386926405648, 9.999999482880412 ], [ 4.1492620801244495, 4.000273674161942, 12.262431632225717 ], [ 6.921116383968911, 4.000273674161942, 12.262431632225717 ], [ 2.766174678001258, 1.6014193439214282, 12.262431632225717 ], [ 5.53802898184572, 1.6014193439214282, 12.262431632225717 ], [ 0.0014681392346873367, -0.0008466804335670498, 14.432696304340167 ], [ 2.7157698474620626, 0.004466052656199295, 14.482057619256844 ], [ 1.3575375321407834, 2.4135853876291664, 14.423690676450008 ], [ 4.122976844311813, 2.4451539651801077, 14.482057324958484 ], [ 3.443417958667848, 1.2109467610720088, 15.597581791255392 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIr6Mo6", "chemical_formula_reduced": "HIr6Mo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MDIzNA==", "lattice_vectors": [ [ 5.543708607688923, 0, 0 ], [ 2.7661748042463823, 4.797708660481027, 0 ], [ 0, 0, 24.524863264451433 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Mo", "Ir", "Mo", "Mo", "Ir", "Mo", "Ir", "Mo", "Ir", "Mo", "Ir", "H" ], "system_name": "Hstar" } ]
[ -26409.53187367316 ]
[]
[]
[]
[]
694
-0.25839
-26,392.814616
-16.458868
-26,409.531874
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.786247
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.978399159994823, 1.978399159994823 ], [ 1.978399159994823, 0, 1.978399159994823 ], [ 1.978399159994823, 1.978399159994823, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Rh", "chemical_formula_reduced": "Mo3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk5Ng==", "lattice_vectors": [ [ 3.9567987199896177, 0, 0 ], [ 0, 3.9567987199896177, 0 ], [ 0, 0, 3.9567987199896177 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh" ], "system_name": "bulk" } ]
[ -8058.091177014581 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.196818303004176, 2.423034228529377, 9.999999292331042 ], [ 1.3989394010013942, 2.423034228529377, 9.999999292331042 ], [ 2.797878902002781, 0, 9.999999292331042 ], [ 2.797878902002781, 1.615356085686256, 12.284457830666991 ], [ 1.3989394010013942, 4.038390314215633, 12.284457830666991 ], [ -1.3989394010013942, 4.038390314215633, 12.284457830666991 ], [ 0, 1.615356085686256, 12.284457830666991 ], [ -2.9999997876993126e-7, 3.221272972040495, 14.443713277863175 ], [ 1.3907661015797934, 0.8123954425092924, 14.443713377863167 ], [ 4.204991802425762, 0.8123962425092357, 14.44371377786314 ], [ 2.7978796020027317, 3.2307117713725404, 14.542651370861632 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Rh3", "chemical_formula_reduced": "Mo3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAzNg==", "lattice_vectors": [ [ 5.595757604005577, 0, 0 ], [ -2.7978788020027885, 4.84606865705874, 0 ], [ 0, 0, 24.56891526133401 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh" ], "system_name": "star" } ]
[ -24165.822494821983 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999912983775 ], [ -1.3989394010013942, 2.42303432852937, 9.99999912983775 ], [ 1.3989394010013942, 2.42303432852937, 9.99999912983775 ], [ 2.7978788020027885, 0, 9.99999912983775 ], [ 2.7978788048006673, 1.6153562174042237, 12.284457630667005 ], [ 1.398939403799273, 4.038390545933593, 12.284457630667005 ], [ -1.3989393982035156, 4.038390545933593, 12.284457630667005 ], [ 2.7978787064952826e-9, 1.6153562174042237, 12.284457630667005 ], [ -0.0015838903813292227, 3.2631850104342157, 14.445288912393938 ], [ 1.4302069724465092, 0.7896255991627635, 14.450330650356888 ], [ 4.167904075707009, 0.7928141621109798, 14.445288814118278 ], [ 2.791221061935543, 3.234556496387492, 14.54703363056743 ], [ 0.002902354394348383, 1.6136809605458904, 15.553958338998552 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Rh3", "chemical_formula_reduced": "HMo9Rh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Rh" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNjI2Nw==", "lattice_vectors": [ [ 5.595757604005577, 0, 0 ], [ -2.7978788020027885, 4.84606865705874, 0 ], [ 0, 0, 24.56891526133401 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "H" ], "system_name": "Hstar" } ]
[ -24183.06760975312 ]
[]
[]
[]
[]
696
-0.786247
-24,165.822495
-16.458868
-24,183.06761
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.579405
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9454053623296916, 1.9454053623296916, 0 ], [ 1.9454053623296916, 0, 1.9651519609322863 ], [ 0, 1.9454053623296916, 1.9651519609322863 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Rh2", "chemical_formula_reduced": "MoRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxNg==", "lattice_vectors": [ [ 3.8908107246593833, 0, 0 ], [ 0, 3.8908107246593833, 0 ], [ 0, 0, 3.9303037218645867 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Rh", "Rh" ], "system_name": "bulk" } ]
[ -8497.486637705066 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.751272205300993, 0, 9.999999292331042 ], [ 1.3756361026504964, 2.398780730245722, 9.999999292331042 ], [ -1.3756361026504964, 2.398780730245722, 9.999999292331042 ], [ 2.751272205300993, 1.5777803883453718, 12.253908632828864 ], [ 0, 1.5777803883453718, 12.253908632828864 ], [ -1.3756361026504964, 3.9765611185910936, 12.253908632828864 ], [ 1.3756361026504964, 3.9765611185910936, 12.253908632828864 ], [ 2.9999997876993126e-7, 3.1824485747879776, 14.395796981254062 ], [ 2.7512727053009574, 3.182445474788197, 14.395795281254184 ], [ 4.12690630795163, 0.8336034410084681, 14.445833877713106 ], [ 1.375639102650284, 0.8336035410084609, 14.44583467771305 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Rh6", "chemical_formula_reduced": "MoRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5OA==", "lattice_vectors": [ [ 5.502544610601971, 0, 0 ], [ -2.7512718053010214, 4.79756166049143, 0 ], [ 0, 0, 24.507817265657728 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Rh", "Rh", "Mo", "Mo", "Rh", "Rh", "Mo", "Mo", "Rh", "Rh" ], "system_name": "star" } ]
[ -25483.90418952954 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.340835188735379, 0.8168547305988273, 9.99999928070208 ], [ 4.1060699930482825, 0.8168547305988273, 9.99999928070208 ], [ 2.7095250918774365, 3.203523061701706, 9.99999928070208 ], [ 5.474759896190339, 3.203523061701706, 9.99999928070208 ], [ 2.7373799522290945, 1.6017615332375212, 12.253908632828864 ], [ 5.502614756541997, 1.6017615332375212, 12.253908632828864 ], [ 4.106069855371151, 3.9884298643404, 12.253908632828864 ], [ 6.871304659684055, 3.9884298643404, 12.253908632828864 ], [ -0.021330270167492886, -0.009837651154002914, 14.415368444798723 ], [ 2.692883734908434, 0.045916725381818645, 14.44471412970044 ], [ 1.3721898592244361, 2.4152798590295763, 14.41265743906843 ], [ 4.02602397672154, 2.4530992774844225, 14.47570931324322 ], [ 5.442095708322824, 1.6407629014499792, 15.492142286666722 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Rh6", "chemical_formula_reduced": "HMo6Rh6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Rh" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3OTQxMg==", "lattice_vectors": [ [ 5.530469608625806, 0, 0 ], [ 2.737379806284115, 4.773336662205757, 0 ], [ 0, 0, 24.507817265657728 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Mo", "Rh", "Mo", "Mo", "Rh", "Mo", "Rh", "Mo", "Rh", "Mo", "Rh", "H" ], "system_name": "Hstar" } ]
[ -25500.9424616161 ]
[]
[]
[]
[]
699
-0.579405
-25,483.90419
-16.458868
-25,500.942462
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.523298
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9454053623296916, 1.9454053623296916, 0 ], [ 1.9454053623296916, 0, 1.9651519609322863 ], [ 0, 1.9454053623296916, 1.9651519609322863 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Rh2", "chemical_formula_reduced": "MoRh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxNg==", "lattice_vectors": [ [ 3.8908107246593833, 0, 0 ], [ 0, 3.8908107246593833, 0 ], [ 0, 0, 3.9303037218645867 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Rh", "Rh" ], "system_name": "bulk" } ]
[ -8497.486637705066 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.751272205300993, 0, 9.999999292331042 ], [ 1.3756361026504964, 2.398780730245722, 9.999999292331042 ], [ -1.3756361026504964, 2.398780730245722, 9.999999292331042 ], [ 2.751272205300993, 1.5777803883453718, 12.253908632828864 ], [ 0, 1.5777803883453718, 12.253908632828864 ], [ -1.3756361026504964, 3.9765611185910936, 12.253908632828864 ], [ 1.3756361026504964, 3.9765611185910936, 12.253908632828864 ], [ 2.9999997876993126e-7, 3.1824485747879776, 14.395796981254062 ], [ 2.7512727053009574, 3.182445474788197, 14.395795281254184 ], [ 4.12690630795163, 0.8336034410084681, 14.445833877713106 ], [ 1.375639102650284, 0.8336035410084609, 14.44583467771305 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Rh6", "chemical_formula_reduced": "MoRh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5OA==", "lattice_vectors": [ [ 5.502544610601971, 0, 0 ], [ -2.7512718053010214, 4.79756166049143, 0 ], [ 0, 0, 24.507817265657728 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Rh", "Rh", "Mo", "Mo", "Rh", "Rh", "Mo", "Mo", "Rh", "Rh" ], "system_name": "star" } ]
[ -25483.90418952954 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.340835188735379, 0.8168547305988273, 9.99999928070208 ], [ 4.1060699930482825, 0.8168547305988273, 9.99999928070208 ], [ 2.7095250918774365, 3.203523061701706, 9.99999928070208 ], [ 5.474759896190339, 3.203523061701706, 9.99999928070208 ], [ 2.7373799522290945, 1.6017615332375212, 12.253908632828864 ], [ 5.502614756541997, 1.6017615332375212, 12.253908632828864 ], [ 4.106069855371151, 3.9884298643404, 12.253908632828864 ], [ 6.871304659684055, 3.9884298643404, 12.253908632828864 ], [ 0.01642407614010903, 0.024930779386451003, 14.422824188459465 ], [ 2.7533831803013253, 0.006794061911437294, 14.433038826125433 ], [ 1.3554727602936238, 2.3599005235553046, 14.422820830888499 ], [ 4.054598741101993, 2.4321564538124614, 14.419959984363443 ], [ 0.6957004177756375, 1.186818737620985, 15.74087178098644 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Rh6", "chemical_formula_reduced": "HMo6Rh6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Rh" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3NTg5Mw==", "lattice_vectors": [ [ 5.530469608625806, 0, 0 ], [ 2.737379806284115, 4.773336662205757, 0 ], [ 0, 0, 24.507817265657728 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rh", "Mo", "Rh", "Mo", "Mo", "Rh", "Mo", "Rh", "Mo", "Rh", "Mo", "Rh", "H" ], "system_name": "Hstar" } ]
[ -25500.886354735823 ]
[]
[]
[]
[]
700
-0.523298
-25,483.90419
-16.458868
-25,500.886355
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.428851
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9580130614374838, 1.9580130614374838, 0 ], [ 1.9580130614374838, 0, 1.9619933611558105 ], [ 0, 1.9580130614374838, 1.9619933611558105 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir2Mo2", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQxMg==", "lattice_vectors": [ [ 3.916025722874996, 0, 0 ], [ 0, 3.916025722874996, 0 ], [ 0, 0, 3.923986722311621 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir" ], "system_name": "bulk" } ]
[ -8800.585833313577 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7690128040455457, 0, 9.999999292331042 ], [ 1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ -1.3845064020227729, 2.401315730066328, 9.999999292331042 ], [ 2.7690128040455457, 1.596506387020191, 12.262431432225732 ], [ 0, 1.596506387020191, 12.262431432225732 ], [ -1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ 1.3845064020227729, 3.997822117086519, 12.262431432225732 ], [ -9.999999292331041e-8, 3.2295607714539933, 14.430615878790038 ], [ 2.7690127040455526, 3.229564571453724, 14.430616678789981 ], [ 4.15352270606807, 0.8734124381913086, 14.43987017813514 ], [ 1.3845036020229708, 0.873413338191245, 14.439870278135132 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ir6Mo6", "chemical_formula_reduced": "IrMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE5Mg==", "lattice_vectors": [ [ 5.5380256080910915, 0, 0 ], [ -2.7690128040455457, 4.802631660132642, 0 ], [ 0, 0, 24.524863264451433 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir", "Mo", "Mo", "Ir", "Ir" ], "system_name": "star" } ]
[ -26392.814615914747 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3774076528010384, 0.8039843624000514, 9.999999482880412 ], [ 4.1492619566455, 0.8039843624000514, 9.999999482880412 ], [ 2.7604950549242293, 3.2028386926405648, 9.999999482880412 ], [ 5.532349358768691, 3.2028386926405648, 9.999999482880412 ], [ 4.1492620801244495, 4.000273674161942, 12.262431632225717 ], [ 6.921116383968911, 4.000273674161942, 12.262431632225717 ], [ 2.766174678001258, 1.6014193439214282, 12.262431632225717 ], [ 5.53802898184572, 1.6014193439214282, 12.262431632225717 ], [ 0.014301378364827776, 0.025907324510951936, 14.463644499067074 ], [ 2.7591519651897505, 0.007324479499027287, 14.427838247750701 ], [ 1.3678487489730582, 2.3735183072814343, 14.46364415571899 ], [ 4.074996803648043, 2.4449520728019665, 14.415127526142864 ], [ 0.6871853784682356, 1.2019421479886243, 15.773113496998597 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HIr6Mo6", "chemical_formula_reduced": "HIr6Mo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MDI0OQ==", "lattice_vectors": [ [ 5.543708607688923, 0, 0 ], [ 2.7661748042463823, 4.797708660481027, 0 ], [ 0, 0, 24.524863264451433 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Mo", "Ir", "Mo", "Mo", "Ir", "Mo", "Ir", "Mo", "Ir", "Mo", "Ir", "H" ], "system_name": "Hstar" } ]
[ -26409.70233408117 ]
[]
[]
[]
[]
701
-0.428851
-26,392.814616
-16.458868
-26,409.702334
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.590689
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.978399159994823, 1.978399159994823 ], [ 1.978399159994823, 0, 1.978399159994823 ], [ 1.978399159994823, 1.978399159994823, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Rh", "chemical_formula_reduced": "Mo3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk5Ng==", "lattice_vectors": [ [ 3.9567987199896177, 0, 0 ], [ 0, 3.9567987199896177, 0 ], [ 0, 0, 3.9567987199896177 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh" ], "system_name": "bulk" } ]
[ -8058.091177014581 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.196818303004176, 2.423034228529377, 9.999999292331042 ], [ 1.3989394010013942, 2.423034228529377, 9.999999292331042 ], [ 2.797878902002781, 0, 9.999999292331042 ], [ 2.797878902002781, 1.615356085686256, 12.284457830666991 ], [ 1.3989394010013942, 4.038390314215633, 12.284457830666991 ], [ -1.3989394010013942, 4.038390314215633, 12.284457830666991 ], [ 0, 1.615356085686256, 12.284457830666991 ], [ -2.9999997876993126e-7, 3.221272972040495, 14.443713277863175 ], [ 1.3907661015797934, 0.8123954425092924, 14.443713377863167 ], [ 4.204991802425762, 0.8123962425092357, 14.44371377786314 ], [ 2.7978796020027317, 3.2307117713725404, 14.542651370861632 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Rh3", "chemical_formula_reduced": "Mo3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAzNg==", "lattice_vectors": [ [ 5.595757604005577, 0, 0 ], [ -2.7978788020027885, 4.84606865705874, 0 ], [ 0, 0, 24.56891526133401 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh" ], "system_name": "star" } ]
[ -24165.822494821983 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999912983775 ], [ -1.3989394010013942, 2.42303432852937, 9.99999912983775 ], [ 1.3989394010013942, 2.42303432852937, 9.99999912983775 ], [ 2.7978788020027885, 0, 9.99999912983775 ], [ 2.7978788048006673, 1.6153562174042237, 12.284457630667005 ], [ 1.398939403799273, 4.038390545933593, 12.284457630667005 ], [ -1.3989393982035156, 4.038390545933593, 12.284457630667005 ], [ 2.7978787064952826e-9, 1.6153562174042237, 12.284457630667005 ], [ 0.054774893085297593, 3.2202320408126415, 14.45445793329381 ], [ 1.4437268040529405, 0.8104175598145009, 14.449048324962654 ], [ 4.247586592400467, 0.807405854141924, 14.448620187045307 ], [ 2.7909698403979117, 3.201586791654608, 14.578958233368855 ], [ -1.3678632856048216, 4.021010721607566, 15.54270110771496 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Rh3", "chemical_formula_reduced": "HMo9Rh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Rh" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNjI2OQ==", "lattice_vectors": [ [ 5.595757604005577, 0, 0 ], [ -2.7978788020027885, 4.84606865705874, 0 ], [ 0, 0, 24.56891526133401 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "H" ], "system_name": "Hstar" } ]
[ -24182.87205160549 ]
[]
[]
[]
[]
702
-0.590689
-24,165.822495
-16.458868
-24,182.872052
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.771102
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9406684626649073, 1.9406684626649073 ], [ 1.9406684626649073, 0, 1.9406684626649073 ], [ 1.9406684626649073, 1.9406684626649073, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Ni", "chemical_formula_reduced": "Mo3Ni", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzI0MA==", "lattice_vectors": [ [ 3.8813367253298288, 0, 0 ], [ 0, 3.8813367253298288, 0 ], [ 0, 0, 3.8813367253298288 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ni" ], "system_name": "bulk" } ]
[ -10401.108177331615 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3722598028894266, 2.376823731799551, 9.999999292331042 ], [ 1.3722598028894266, 2.376823731799551, 9.999999292331042 ], [ 2.744519705778846, 0, 9.999999292331042 ], [ 2.744519705778846, 1.5845491878663647, 12.240890233750136 ], [ 1.3722598028894266, 3.9613729196659158, 12.240890233750136 ], [ -1.3722598028894266, 3.9613729196659158, 12.240890233750136 ], [ 0, 1.5845491878663647, 12.240890233750136 ], [ -1.9999998584662083e-7, 3.135557078106343, 14.396192981226038 ], [ 1.3432079049453394, 0.8090560427456113, 14.396193881225976 ], [ 4.145830406612431, 0.8090559427456183, 14.396193781225982 ], [ 2.744520005778825, 3.1691086757320006, 14.425836879128232 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Ni3", "chemical_formula_reduced": "Mo3Ni", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTM4NA==", "lattice_vectors": [ [ 5.489039611557678, 0, 0 ], [ -2.744519805778839, 4.753647663599088, 0 ], [ 0, 0, 24.481780267500284 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ni", "Mo", "Mo", "Mo", "Ni", "Mo", "Mo", "Mo", "Ni" ], "system_name": "star" } ]
[ -31194.30237086733 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999218116137 ], [ -1.3722599028894196, 2.376823831799544, 9.999999218116137 ], [ 1.3722599028894196, 2.376823831799544, 9.999999218116137 ], [ 2.744519805778839, 0, 9.999999218116137 ], [ 2.744519808523359, 1.5845492196151467, 12.240890133750142 ], [ 1.3722599056339395, 3.9613730514146903, 12.240890133750142 ], [ -1.3722599001448996, 3.9613730514146903, 12.240890133750142 ], [ 2.7445197225972606e-9, 1.5845492196151467, 12.240890133750142 ], [ -0.0004461683512659853, 3.189544186818531, 14.409037870521498 ], [ 1.3983395678623622, 0.7772191445231059, 14.412351601889606 ], [ 4.098856416237634, 0.7824434983783547, 14.409044064411905 ], [ 2.7361805356921436, 3.1739212857429315, 14.424140729732079 ], [ 0.002612121425828229, 1.583047694434941, 15.569825103594024 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Ni3", "chemical_formula_reduced": "HMo9Ni3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Ni" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzMzYyNw==", "lattice_vectors": [ [ 5.489039611557678, 0, 0 ], [ -2.744519805778839, 4.753647663599088, 0 ], [ 0, 0, 24.481780267500284 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ni", "Mo", "Mo", "Mo", "Ni", "Mo", "Mo", "Mo", "Ni", "H" ], "system_name": "Hstar" } ]
[ -31211.53234075855 ]
[]
[]
[]
[]
704
-0.771102
-31,194.302371
-16.458868
-31,211.532341
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.135846
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.978399159994823, 1.978399159994823 ], [ 1.978399159994823, 0, 1.978399159994823 ], [ 1.978399159994823, 1.978399159994823, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Rh", "chemical_formula_reduced": "Mo3Rh", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODk5Ng==", "lattice_vectors": [ [ 3.9567987199896177, 0, 0 ], [ 0, 3.9567987199896177, 0 ], [ 0, 0, 3.9567987199896177 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh" ], "system_name": "bulk" } ]
[ -8058.091177014581 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.196818303004176, 2.423034228529377, 9.999999292331042 ], [ 1.3989394010013942, 2.423034228529377, 9.999999292331042 ], [ 2.797878902002781, 0, 9.999999292331042 ], [ 2.797878902002781, 1.615356085686256, 12.284457830666991 ], [ 1.3989394010013942, 4.038390314215633, 12.284457830666991 ], [ -1.3989394010013942, 4.038390314215633, 12.284457830666991 ], [ 0, 1.615356085686256, 12.284457830666991 ], [ -2.9999997876993126e-7, 3.221272972040495, 14.443713277863175 ], [ 1.3907661015797934, 0.8123954425092924, 14.443713377863167 ], [ 4.204991802425762, 0.8123962425092357, 14.44371377786314 ], [ 2.7978796020027317, 3.2307117713725404, 14.542651370861632 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Rh3", "chemical_formula_reduced": "Mo3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTAzNg==", "lattice_vectors": [ [ 5.595757604005577, 0, 0 ], [ -2.7978788020027885, 4.84606865705874, 0 ], [ 0, 0, 24.56891526133401 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh" ], "system_name": "star" } ]
[ -24165.822494821983 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.3989394010013942, 2.423034228529377, 9.999999292331042 ], [ 1.3989394010013942, 2.423034228529377, 9.999999292331042 ], [ 2.797878902002781, 0, 9.999999292331042 ], [ 2.797878902002781, 1.615356085686256, 12.284457830666991 ], [ 1.3989394010013942, 4.038390314215633, 12.284457830666991 ], [ -1.3989394010013942, 4.038390314215633, 12.284457830666991 ], [ 0, 1.615356085686256, 12.284457830666991 ], [ 0.000026799998103447194, 3.225113271768729, 14.442612677941062 ], [ 1.3941051013435026, 0.8104264426486324, 14.442536477946454 ], [ 4.201696402658968, 0.8104335426481298, 14.442593977942385 ], [ 2.797957001997254, 3.230601771380325, 14.629310164729059 ], [ 2.7978788020027885, 3.2307417713704174, 16.257412349513313 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Rh3", "chemical_formula_reduced": "HMo9Rh3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Rh" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzODU1Nw==", "lattice_vectors": [ [ 5.595757604005577, 0, 0 ], [ -2.7978788020027885, 4.84606865705874, 0 ], [ 0, 0, 24.56891526133401 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "Mo", "Mo", "Mo", "Rh", "H" ], "system_name": "Hstar" } ]
[ -24182.145516227865 ]
[]
[]
[]
[]
706
0.135846
-24,165.822495
-16.458868
-24,182.145516
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.666458
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9406684626649073, 1.9406684626649073 ], [ 1.9406684626649073, 0, 1.9406684626649073 ], [ 1.9406684626649073, 1.9406684626649073, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Ni", "chemical_formula_reduced": "Mo3Ni", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzI0MA==", "lattice_vectors": [ [ 3.8813367253298288, 0, 0 ], [ 0, 3.8813367253298288, 0 ], [ 0, 0, 3.8813367253298288 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ni" ], "system_name": "bulk" } ]
[ -10401.108177331615 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3722598028894266, 2.376823731799551, 9.999999292331042 ], [ 1.3722598028894266, 2.376823731799551, 9.999999292331042 ], [ 2.744519705778846, 0, 9.999999292331042 ], [ 2.744519705778846, 1.5845491878663647, 12.240890233750136 ], [ 1.3722598028894266, 3.9613729196659158, 12.240890233750136 ], [ -1.3722598028894266, 3.9613729196659158, 12.240890233750136 ], [ 0, 1.5845491878663647, 12.240890233750136 ], [ -1.9999998584662083e-7, 3.135557078106343, 14.396192981226038 ], [ 1.3432079049453394, 0.8090560427456113, 14.396193881225976 ], [ 4.145830406612431, 0.8090559427456183, 14.396193781225982 ], [ 2.744520005778825, 3.1691086757320006, 14.425836879128232 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Ni3", "chemical_formula_reduced": "Mo3Ni", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Ni" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTM4NA==", "lattice_vectors": [ [ 5.489039611557678, 0, 0 ], [ -2.744519805778839, 4.753647663599088, 0 ], [ 0, 0, 24.481780267500284 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ni", "Mo", "Mo", "Mo", "Ni", "Mo", "Mo", "Mo", "Ni" ], "system_name": "star" } ]
[ -31194.30237086733 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999218116137 ], [ -1.3722599028894196, 2.376823831799544, 9.999999218116137 ], [ 1.3722599028894196, 2.376823831799544, 9.999999218116137 ], [ 2.744519805778839, 0, 9.999999218116137 ], [ 2.744519808523359, 1.5845492196151467, 12.240890133750142 ], [ 1.3722599056339395, 3.9613730514146903, 12.240890133750142 ], [ -1.3722599001448996, 3.9613730514146903, 12.240890133750142 ], [ 2.7445197225972606e-9, 1.5845492196151467, 12.240890133750142 ], [ 0.010815765577281589, 3.1421746963176673, 14.403262398220372 ], [ 1.376856721068277, 0.8083487722790547, 14.406175460772621 ], [ 4.150557213770529, 0.7901264578198074, 14.374989271533526 ], [ 2.742803748113439, 3.1500458146409405, 14.45769788146296 ], [ -1.4626812421324216, 3.9010440573194267, 15.451717748976646 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Ni3", "chemical_formula_reduced": "HMo9Ni3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Ni" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1ODExMA==", "lattice_vectors": [ [ 5.489039611557678, 0, 0 ], [ -2.744519805778839, 4.753647663599088, 0 ], [ 0, 0, 24.481780267500284 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ni", "Mo", "Mo", "Mo", "Ni", "Mo", "Mo", "Mo", "Ni", "H" ], "system_name": "Hstar" } ]
[ -31211.427696660754 ]
[]
[]
[]
[]
708
-0.666458
-31,194.302371
-16.458868
-31,211.427697
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.516579
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8648767680284508, 1.8648767680284508, 0 ], [ 1.8648767680284508, 0, 1.9136553645765406 ], [ 0, 1.8648767680284508, 1.9136553645765406 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Ni2", "chemical_formula_reduced": "MoNi", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQ0Mw==", "lattice_vectors": [ [ 3.729753736056887, 0, 0 ], [ 0, 3.729753736056887, 0 ], [ 0, 0, 3.8273107291530812 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Mo", "Mo" ], "system_name": "bulk" } ]
[ -13183.076233310561 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.6373622133620502, 0, 9.999999292331042 ], [ 1.3186811066810251, 2.323977535539312, 9.999999292331042 ], [ -1.3186811066810251, 2.323977535539312, 9.999999292331042 ], [ 2.6373622133620502, 1.496503194097107, 12.171670938648571 ], [ 0, 1.496503194097107, 12.171670938648571 ], [ -1.3186811066810251, 3.820480729636419, 12.171670938648571 ], [ 1.3186811066810251, 3.820480729636419, 12.171670938648571 ], [ -2.9999997876993126e-7, 3.0631855832278494, 14.284780489110355 ], [ 2.6373622133620502, 3.063007983240418, 14.284706489115592 ], [ 3.956057320042084, 0.7473353471133937, 14.266591590397528 ], [ 1.3186670066820227, 0.7473354471133866, 14.266591690397522 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Ni6", "chemical_formula_reduced": "MoNi", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Ni" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjI0OA==", "lattice_vectors": [ [ 5.274724626724086, 0, 0 ], [ -2.637361813362078, 4.647954671078653, 0 ], [ 0, 0, 24.34334227729711 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Mo", "Mo", "Ni", "Ni", "Mo", "Mo", "Ni", "Ni", "Mo", "Mo" ], "system_name": "star" } ]
[ -39541.055728134 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 3.904703572392012, 0.8167356644866003, 9.999999456220102 ], [ 2.53423266937599, 3.110553502160221, 9.999999456220102 ], [ 5.206271480284085, 3.110553502160221, 9.999999456220102 ], [ 1.2326647614839172, 0.8167356644866003, 9.999999456220102 ], [ 2.603135744115649, 1.5552767533739282, 12.171671138648556 ], [ 5.275174555023743, 1.5552767533739282, 12.171671138648556 ], [ 3.904703652007722, 3.8490945910475487, 12.171671138648556 ], [ 6.576742462915817, 3.8490945910475487, 12.171671138648556 ], [ -0.00003134646350170793, -0.00008534378646848472, 14.256021450921015 ], [ 2.644391840555289, 0.03184232504665334, 14.308117931771733 ], [ 1.2372454539599478, 2.330442534354768, 14.266919600108428 ], [ 3.9321108112819463, 2.301181584737555, 14.30809008298817 ], [ 3.3010734866123785, 1.1592502918972176, 15.667343199890038 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Ni6", "chemical_formula_reduced": "HMo6Ni6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Ni" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3ODk3NA==", "lattice_vectors": [ [ 5.344077621816189, 0, 0 ], [ 2.603135815784146, 4.587635675347241, 0 ], [ 0, 0, 24.34334227729711 ] ], "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Mo", "Ni", "Mo", "Ni", "Mo", "Ni", "Mo", "Ni", "Mo", "Ni", "Mo", "H" ], "system_name": "Hstar" } ]
[ -39558.031174441436 ]
[]
[]
[]
[]
712
-0.516579
-39,541.055728
-16.458868
-39,558.031174
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.750579
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9509896619345082, 1.9509896619345082 ], [ 1.9509896619345082, 0, 1.9509896619345082 ], [ 1.9509896619345082, 1.9509896619345082, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeMo3", "chemical_formula_reduced": "FeMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTA2Nw==", "lattice_vectors": [ [ 3.901979723868988, 0, 0 ], [ 0, 3.901979723868988, 0 ], [ 0, 0, 3.901979723868988 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe" ], "system_name": "bulk" } ]
[ -9133.773293897082 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3795580023729557, 2.3894645309050007, 9.999999292331042 ], [ 1.3795580023729557, 2.3894645309050007, 9.999999292331042 ], [ 2.7591160047459113, 0, 9.999999292331042 ], [ 2.7591160047459113, 1.592976387269998, 12.25280803290675 ], [ 1.3795580023729557, 3.9824409181749982, 12.25280803290675 ], [ -1.3795580023729557, 3.9824409181749982, 12.25280803290675 ], [ 0, 1.592976387269998, 12.25280803290675 ], [ 3.9999997169324166e-7, 3.158526276480884, 14.427185679032782 ], [ 1.3558061040538039, 0.8102023426644912, 14.42718597903276 ], [ 4.162426405437984, 0.810201242664569, 14.427186079032753 ], [ 2.7591168047458545, 3.1859545745398687, 14.551421470241 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Mo9", "chemical_formula_reduced": "FeMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTE3Ng==", "lattice_vectors": [ [ 5.518231609491852, 0, 0 ], [ -2.759115804745926, 4.7789286618100295, 0 ], [ 0, 0, 24.505616265813483 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe" ], "system_name": "star" } ]
[ -27393.557851586767 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999933087193 ], [ -1.379557902372963, 2.3894643309050148, 9.99999933087193 ], [ 1.379557902372963, 2.3894643309050148, 9.99999933087193 ], [ 0, 4.7789286618100295, 9.99999933087193 ], [ 2.7591158075050415, 1.592976219010367, 12.252808132906742 ], [ 1.3795579051320788, 3.9824405499153817, 12.252808132906742 ], [ -1.3795578996138471, 3.9824405499153817, 12.252808132906742 ], [ 2.759115713679705e-9, 1.592976219010367, 12.252808132906742 ], [ -0.1899028085263068, 3.326181865507465, 14.465580712827965 ], [ 1.1896010676000834, 0.9061273111656986, 14.424127919060517 ], [ 3.922225743419629, 0.8907749311557038, 14.465576620390049 ], [ 2.577246984101646, 3.2909296012250424, 14.552328805498957 ], [ -0.212273686361797, 1.7154769919993047, 15.61639094324175 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HFe3Mo9", "chemical_formula_reduced": "Fe3HMo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Mo" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxNDU0NA==", "lattice_vectors": [ [ 5.518231609491852, 0, 0 ], [ -2.759115804745926, 4.7789286618100295, 0 ], [ 0, 0, 24.505616265813483 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "H" ], "system_name": "Hstar" } ]
[ -27410.767298244104 ]
[]
[]
[]
[]
713
-0.750579
-27,393.557852
-16.458868
-27,410.767298
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.724336
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9509896619345082, 1.9509896619345082 ], [ 1.9509896619345082, 0, 1.9509896619345082 ], [ 1.9509896619345082, 1.9509896619345082, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeMo3", "chemical_formula_reduced": "FeMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTA2Nw==", "lattice_vectors": [ [ 3.901979723868988, 0, 0 ], [ 0, 3.901979723868988, 0 ], [ 0, 0, 3.901979723868988 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe" ], "system_name": "bulk" } ]
[ -9133.773293897082 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3795580023729557, 2.3894645309050007, 9.999999292331042 ], [ 1.3795580023729557, 2.3894645309050007, 9.999999292331042 ], [ 2.7591160047459113, 0, 9.999999292331042 ], [ 2.7591160047459113, 1.592976387269998, 12.25280803290675 ], [ 1.3795580023729557, 3.9824409181749982, 12.25280803290675 ], [ -1.3795580023729557, 3.9824409181749982, 12.25280803290675 ], [ 0, 1.592976387269998, 12.25280803290675 ], [ 3.9999997169324166e-7, 3.158526276480884, 14.427185679032782 ], [ 1.3558061040538039, 0.8102023426644912, 14.42718597903276 ], [ 4.162426405437984, 0.810201242664569, 14.427186079032753 ], [ 2.7591168047458545, 3.1859545745398687, 14.551421470241 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Mo9", "chemical_formula_reduced": "FeMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTE3Ng==", "lattice_vectors": [ [ 5.518231609491852, 0, 0 ], [ -2.759115804745926, 4.7789286618100295, 0 ], [ 0, 0, 24.505616265813483 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe" ], "system_name": "star" } ]
[ -27393.557851586767 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999933087193 ], [ -1.379557902372963, 2.3894643309050148, 9.99999933087193 ], [ 1.379557902372963, 2.3894643309050148, 9.99999933087193 ], [ 0, 4.7789286618100295, 9.99999933087193 ], [ 2.7591158075050415, 1.592976219010367, 12.252808132906742 ], [ 1.3795579051320788, 3.9824405499153817, 12.252808132906742 ], [ -1.3795578996138471, 3.9824405499153817, 12.252808132906742 ], [ 2.759115713679705e-9, 1.592976219010367, 12.252808132906742 ], [ -0.07354540715883573, 2.941109514243001, 14.423701668371189 ], [ 1.2548529396122545, 0.6179328091462932, 14.458861223836648 ], [ 4.016426639213175, 0.5974725476989814, 14.433124004308546 ], [ 2.666922590604166, 2.9986067595550603, 14.56017734174849 ], [ -1.4935442906830154, 3.727241506128217, 15.530726635955729 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HFe3Mo9", "chemical_formula_reduced": "Fe3HMo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Mo" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxNzk5NQ==", "lattice_vectors": [ [ 5.518231609491852, 0, 0 ], [ -2.759115804745926, 4.7789286618100295, 0 ], [ 0, 0, 24.505616265813483 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "H" ], "system_name": "Hstar" } ]
[ -27410.741055177332 ]
[]
[]
[]
[]
714
-0.724336
-27,393.557852
-16.458868
-27,410.741055
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.734295
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.966877360810185, 1.966877360810185 ], [ 1.966877360810185, 0, 1.966877360810185 ], [ 1.966877360810185, 1.966877360810185, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "MnMo3", "chemical_formula_reduced": "MnMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyMA==", "lattice_vectors": [ [ 3.93375472162037, 0, 0 ], [ 0, 3.93375472162037, 0 ], [ 0, 0, 3.93375472162037 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn" ], "system_name": "bulk" } ]
[ -8600.21987443494 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3907923015779393, 2.40892292952799, 9.999999292331042 ], [ 1.3907923015779393, 2.40892292952799, 9.999999292331042 ], [ 2.7815846031558786, 0, 9.999999292331042 ], [ 2.7815846031558786, 1.6059485863519956, 12.271153631608488 ], [ 1.3907923015779393, 4.014871515879985, 12.271153631608488 ], [ -1.3907923015779393, 4.014871515879985, 12.271153631608488 ], [ 0, 1.6059485863519956, 12.271153631608488 ], [ 0.0000010999999221564148, 3.207922072985297, 14.44293177791848 ], [ 1.3873511018214622, 0.8049623430353097, 14.442930877918544 ], [ 4.175820104490153, 0.8049614430353734, 14.442931277918516 ], [ 2.781582303156041, 3.211899372703836, 14.734382957293384 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mn3Mo9", "chemical_formula_reduced": "MnMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA4NA==", "lattice_vectors": [ [ 5.563169606311729, 0, 0 ], [ -2.7815848031558645, 4.817845659055995, 0 ], [ 0, 0, 24.542307263216976 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn" ], "system_name": "star" } ]
[ -25792.72948916212 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999314105166 ], [ -1.3907924015779323, 2.4089228295279974, 9.999999314105166 ], [ 1.3907924015779323, 2.4089228295279974, 9.999999314105166 ], [ 2.7815848031558645, 0, 9.999999314105166 ], [ 2.7815848059374493, 1.6059485514127165, 12.271153631608488 ], [ 1.3907924043595168, 4.014871380940714, 12.271153631608488 ], [ -1.3907923987963478, 4.014871380940714, 12.271153631608488 ], [ 2.7815847403189764e-9, 1.6059485514127165, 12.271153631608488 ], [ 0.26911490279285233, 3.3878376091613602, 14.493990257145045 ], [ 1.6777198307670522, 0.948061233400775, 14.493994576591122 ], [ 4.5691006705258665, 1.0320206396932659, 14.326701031066037 ], [ 3.0017757654778077, 3.3390204170468603, 14.66494806731376 ], [ -0.6634179280630994, 4.434813978791912, 15.756590336143184 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMn3Mo9", "chemical_formula_reduced": "HMn3Mo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNjM4OQ==", "lattice_vectors": [ [ 5.563169606311729, 0, 0 ], [ -2.7815848031558645, 4.817845659055995, 0 ], [ 0, 0, 24.542307263216976 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "H" ], "system_name": "Hstar" } ]
[ -25809.922651438894 ]
[]
[]
[]
[]
715
-0.734295
-25,792.729489
-16.458868
-25,809.922651
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.245021
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.966877360810185, 1.966877360810185 ], [ 1.966877360810185, 0, 1.966877360810185 ], [ 1.966877360810185, 1.966877360810185, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "MnMo3", "chemical_formula_reduced": "MnMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyMA==", "lattice_vectors": [ [ 3.93375472162037, 0, 0 ], [ 0, 3.93375472162037, 0 ], [ 0, 0, 3.93375472162037 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn" ], "system_name": "bulk" } ]
[ -8600.21987443494 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3907923015779393, 2.40892292952799, 9.999999292331042 ], [ 1.3907923015779393, 2.40892292952799, 9.999999292331042 ], [ 2.7815846031558786, 0, 9.999999292331042 ], [ 2.7815846031558786, 1.6059485863519956, 12.271153631608488 ], [ 1.3907923015779393, 4.014871515879985, 12.271153631608488 ], [ -1.3907923015779393, 4.014871515879985, 12.271153631608488 ], [ 0, 1.6059485863519956, 12.271153631608488 ], [ 0.0000010999999221564148, 3.207922072985297, 14.44293177791848 ], [ 1.3873511018214622, 0.8049623430353097, 14.442930877918544 ], [ 4.175820104490153, 0.8049614430353734, 14.442931277918516 ], [ 2.781582303156041, 3.211899372703836, 14.734382957293384 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mn3Mo9", "chemical_formula_reduced": "MnMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA4NA==", "lattice_vectors": [ [ 5.563169606311729, 0, 0 ], [ -2.7815848031558645, 4.817845659055995, 0 ], [ 0, 0, 24.542307263216976 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn" ], "system_name": "star" } ]
[ -25792.72948916212 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.3907923015779393, 2.40892292952799, 9.999999292331042 ], [ 1.3907923015779393, 2.40892292952799, 9.999999292331042 ], [ 2.7815846031558786, 0, 9.999999292331042 ], [ 2.7815846031558786, 1.6059485863519956, 12.271153631608488 ], [ 1.3907923015779393, 4.014871515879985, 12.271153631608488 ], [ -1.3907923015779393, 4.014871515879985, 12.271153631608488 ], [ 0, 1.6059485863519956, 12.271153631608488 ], [ 0.00020039998581831408, 3.2061351731117504, 14.423988679259024 ], [ 1.3858190019298842, 0.806022042960318, 14.424021279256717 ], [ 4.177637504361542, 0.8059648429643659, 14.424087679252018 ], [ 2.7819830031276847, 3.2120623726923005, 14.73899985696666 ], [ 2.781656703150776, 3.2118488727074093, 16.342423943497305 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMn3Mo9", "chemical_formula_reduced": "HMn3Mo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzMjU5Ng==", "lattice_vectors": [ [ 5.563169606311729, 0, 0 ], [ -2.7815848031558645, 4.817845659055995, 0 ], [ 0, 0, 24.542307263216976 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "H" ], "system_name": "Hstar" } ]
[ -25808.943335638738 ]
[]
[]
[]
[]
716
0.245021
-25,792.729489
-16.458868
-25,808.943336
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.137633
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9509896619345082, 1.9509896619345082 ], [ 1.9509896619345082, 0, 1.9509896619345082 ], [ 1.9509896619345082, 1.9509896619345082, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "FeMo3", "chemical_formula_reduced": "FeMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTA2Nw==", "lattice_vectors": [ [ 3.901979723868988, 0, 0 ], [ 0, 3.901979723868988, 0 ], [ 0, 0, 3.901979723868988 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe" ], "system_name": "bulk" } ]
[ -9133.773293897082 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3795580023729557, 2.3894645309050007, 9.999999292331042 ], [ 1.3795580023729557, 2.3894645309050007, 9.999999292331042 ], [ 2.7591160047459113, 0, 9.999999292331042 ], [ 2.7591160047459113, 1.592976387269998, 12.25280803290675 ], [ 1.3795580023729557, 3.9824409181749982, 12.25280803290675 ], [ -1.3795580023729557, 3.9824409181749982, 12.25280803290675 ], [ 0, 1.592976387269998, 12.25280803290675 ], [ 3.9999997169324166e-7, 3.158526276480884, 14.427185679032782 ], [ 1.3558061040538039, 0.8102023426644912, 14.42718597903276 ], [ 4.162426405437984, 0.810201242664569, 14.427186079032753 ], [ 2.7591168047458545, 3.1859545745398687, 14.551421470241 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe3Mo9", "chemical_formula_reduced": "FeMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTE3Ng==", "lattice_vectors": [ [ 5.518231609491852, 0, 0 ], [ -2.759115804745926, 4.7789286618100295, 0 ], [ 0, 0, 24.505616265813483 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe" ], "system_name": "star" } ]
[ -27393.557851586767 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.3795580023729557, 2.3894645309050007, 9.999999292331042 ], [ 1.3795580023729557, 2.3894645309050007, 9.999999292331042 ], [ 0, 4.7789291618099945, 9.999999292331042 ], [ 2.7591160047459113, 1.592976387269998, 12.25280803290675 ], [ 1.3795580023729557, 3.9824409181749982, 12.25280803290675 ], [ -1.3795580023729557, 3.9824409181749982, 12.25280803290675 ], [ 0, 1.592976387269998, 12.25280803290675 ], [ -0.00004329999693579341, 3.157421976559032, 14.415433479864449 ], [ 1.3549031041177064, 0.8105848426374229, 14.415339679871087 ], [ 4.1633809053704365, 0.8106828426304877, 14.415395679867125 ], [ 2.7588975047613737, 3.1859090745430887, 14.561347969538533 ], [ 2.75919840474008, 3.185935874541192, 16.12494635888752 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HFe3Mo9", "chemical_formula_reduced": "Fe3HMo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "Mo" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzMjczMA==", "lattice_vectors": [ [ 5.518231609491852, 0, 0 ], [ -2.759115804745926, 4.7789286618100295, 0 ], [ 0, 0, 24.505616265813483 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "Mo", "Mo", "Mo", "Fe", "H" ], "system_name": "Hstar" } ]
[ -27409.87908602107 ]
[]
[]
[]
[]
718
0.137633
-27,393.557852
-16.458868
-27,409.879086
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.802
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.966877360810185, 1.966877360810185 ], [ 1.966877360810185, 0, 1.966877360810185 ], [ 1.966877360810185, 1.966877360810185, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "MnMo3", "chemical_formula_reduced": "MnMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTAyMA==", "lattice_vectors": [ [ 3.93375472162037, 0, 0 ], [ 0, 3.93375472162037, 0 ], [ 0, 0, 3.93375472162037 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn" ], "system_name": "bulk" } ]
[ -8600.21987443494 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3907923015779393, 2.40892292952799, 9.999999292331042 ], [ 1.3907923015779393, 2.40892292952799, 9.999999292331042 ], [ 2.7815846031558786, 0, 9.999999292331042 ], [ 2.7815846031558786, 1.6059485863519956, 12.271153631608488 ], [ 1.3907923015779393, 4.014871515879985, 12.271153631608488 ], [ -1.3907923015779393, 4.014871515879985, 12.271153631608488 ], [ 0, 1.6059485863519956, 12.271153631608488 ], [ 0.0000010999999221564148, 3.207922072985297, 14.44293177791848 ], [ 1.3873511018214622, 0.8049623430353097, 14.442930877918544 ], [ 4.175820104490153, 0.8049614430353734, 14.442931277918516 ], [ 2.781582303156041, 3.211899372703836, 14.734382957293384 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mn3Mo9", "chemical_formula_reduced": "MnMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTA4NA==", "lattice_vectors": [ [ 5.563169606311729, 0, 0 ], [ -2.7815848031558645, 4.817845659055995, 0 ], [ 0, 0, 24.542307263216976 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn" ], "system_name": "star" } ]
[ -25792.72948916212 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999314105166 ], [ -1.3907924015779323, 2.4089228295279974, 9.999999314105166 ], [ 1.3907924015779323, 2.4089228295279974, 9.999999314105166 ], [ 2.7815848031558645, 0, 9.999999314105166 ], [ 2.7815848059374493, 1.6059485514127165, 12.271153631608488 ], [ 1.3907924043595168, 4.014871380940714, 12.271153631608488 ], [ -1.3907923987963478, 4.014871380940714, 12.271153631608488 ], [ 2.7815847403189764e-9, 1.6059485514127165, 12.271153631608488 ], [ -0.1905360750609475, 3.369774720476717, 14.463317355154398 ], [ 1.1988691501756508, 0.9138046741545974, 14.43902832450214 ], [ 3.940405098665474, 0.8890831758842512, 14.46331762511978 ], [ 2.606416658686932, 3.3130426366138406, 14.740332930030366 ], [ -0.22283049715237124, 1.7346303857085459, 15.583314406884227 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMn3Mo9", "chemical_formula_reduced": "HMn3Mo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzNjM4NQ==", "lattice_vectors": [ [ 5.563169606311729, 0, 0 ], [ -2.7815848031558645, 4.817845659055995, 0 ], [ 0, 0, 24.542307263216976 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "Mo", "Mo", "Mo", "Mn", "H" ], "system_name": "Hstar" } ]
[ -25809.990357171544 ]
[]
[]
[]
[]
719
-0.802
-25,792.729489
-16.458868
-25,809.990357
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.650834
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.851345368986026, 1.851345368986026, 0 ], [ 1.851345368986026, 0, 2.0580705543567253 ], [ 0, 1.851345368986026, 2.0580705543567253 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn2Mo2", "chemical_formula_reduced": "MnMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODAzMg==", "lattice_vectors": [ [ 3.702690737972052, 0, 0 ], [ 0, 3.702690737972052, 0 ], [ 0, 0, 4.116140708713479 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Mo", "Mo" ], "system_name": "bulk" } ]
[ -9582.03926694491 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.618196914718319, 0, 9.999999292331042 ], [ 1.309098507359156, 2.439155527388523, 9.999999292331042 ], [ -1.309098507359156, 2.439155527388523, 9.999999292331042 ], [ 2.618196914718319, 1.4051902005590444, 12.209161035995512 ], [ 0, 1.4051902005590444, 12.209161035995512 ], [ -1.309098507359156, 3.8443458279475604, 12.209161035995512 ], [ 1.309098507359156, 3.8443458279475604, 12.209161035995512 ], [ 0.0000010999999221564148, 3.0648065831131364, 14.551163670259243 ], [ 2.6181981147182336, 3.0648925831070506, 14.551065970266158 ], [ 3.927438122067376, 0.6561680535650205, 14.32571638621345 ], [ 1.3089593073690065, 0.6561696535649072, 14.325716986213408 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn6Mo6", "chemical_formula_reduced": "MnMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mn", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTUwNA==", "lattice_vectors": [ [ 5.236393629436651, 0, 0 ], [ -2.6181968147183254, 4.878310654777074, 0 ], [ 0, 0, 24.41832227199101 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Mo", "Mo", "Mn", "Mn", "Mo", "Mo", "Mn", "Mn", "Mo", "Mo" ], "system_name": "star" } ]
[ -28738.52297407166 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 4.95255148133564, 3.284857805498261, 9.999999380931516 ], [ 3.7144135689548237, 0.9779184687532086, 9.999999380931516 ], [ 0.9461617648554244, 0.9779184687532086, 9.999999380931516 ], [ 2.184299677236241, 3.284857805498261, 9.999999380931516 ], [ 2.4762757378995683, 1.6424289027491306, 12.209161135995505 ], [ 5.244527541998968, 1.6424289027491306, 12.209161135995505 ], [ 3.714413650280386, 3.9493682394941834, 12.209161135995505 ], [ 6.482665454379785, 3.9493682394941834, 12.209161135995505 ], [ -0.2391546686776813, -0.243642391991968, 14.422095717197095 ], [ 2.4047609763740665, -0.3292483061276607, 14.270802185395421 ], [ 0.9890825810849271, 2.048526470361339, 14.440957528144482 ], [ 3.6540198646865467, 1.983949872384948, 14.340950750925241 ], [ 5.178254824358575, 1.2536813645007143, 15.415794336299705 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMn6Mo6", "chemical_formula_reduced": "HMn6Mo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NjE1Mw==", "lattice_vectors": [ [ 5.536503608198799, 0, 0 ], [ 2.4762758247616343, 4.613878673490105, 0 ], [ 0, 0, 24.41832227199101 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Mo", "Mo", "Mn", "Mo", "Mn", "Mo", "Mn", "Mo", "Mn", "Mo", "H" ], "system_name": "Hstar" } ]
[ -28755.632675904813 ]
[]
[]
[]
[]
721
-0.650834
-28,738.522974
-16.458868
-28,755.632676
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.848975
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.987546359347504, 1.987546359347504 ], [ 1.987546359347504, 0, 1.987546359347504 ], [ 1.987546359347504, 1.987546359347504, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Pt", "chemical_formula_reduced": "Mo3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc4Mg==", "lattice_vectors": [ [ 3.975092718695008, 0, 0 ], [ 0, 3.975092718695008, 0 ], [ 0, 0, 3.975092718695008 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pt" ], "system_name": "bulk" } ]
[ -8604.771089272845 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4054075005436668, 2.434237227736576, 9.999999292331042 ], [ 1.4054075005436668, 2.434237227736576, 9.999999292331042 ], [ 2.8108151010873264, 0, 9.999999292331042 ], [ 2.8108151010873264, 1.6228248851577123, 12.295020229919523 ], [ 1.4054075005436668, 4.057062112894289, 12.295020229919523 ], [ -1.4054075005436668, 4.057062112894289, 12.295020229919523 ], [ 0, 1.6228248851577123, 12.295020229919523 ], [ 4.999999646165521e-7, 3.256735569530917, 14.47366437574363 ], [ 1.4150087998642125, 0.8058694429711171, 14.47366537574356 ], [ 4.206620902310476, 0.8058690429711454, 14.47366577574353 ], [ 2.8108146010873623, 3.2456484703155164, 14.568857769007087 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Pt3", "chemical_formula_reduced": "Mo3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDcxMw==", "lattice_vectors": [ [ 5.6216306021746245, 0, 0 ], [ -2.8108148010873477, 4.868474655473137, 0 ], [ 0, 0, 24.59004025983906 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pt", "Mo", "Mo", "Mo", "Pt", "Mo", "Mo", "Mo", "Pt" ], "system_name": "star" } ]
[ -25805.643543772858 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999238205648 ], [ -1.4054074005436739, 2.4342373277365685, 9.999999238205648 ], [ 1.4054079005436384, 2.4342373277365685, 9.999999238205648 ], [ 4.999999645427522e-7, 4.868474655473137, 9.999999238205648 ], [ 2.810815470564782, 1.6228248835348875, 12.29502012991953 ], [ 1.4054080700211085, 4.057062211271456, 12.29502012991953 ], [ -1.4054072310662038, 4.057062211271456, 12.29502012991953 ], [ 1.6947746994677715e-7, 1.6228248835348875, 12.29502012991953 ], [ -0.0008637140191787296, 3.3011845791766237, 14.479643765396421 ], [ 1.4535490172259675, 0.7836231713943418, 14.486045659427871 ], [ 4.167696192073117, 0.7843926630244872, 14.47963872443817 ], [ 2.8063120648986413, 3.2482501703059774, 14.566155977827822 ], [ -0.0006051030206458696, 1.6231790601975984, 15.558554724304424 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Pt3", "chemical_formula_reduced": "HMo9Pt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pt" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MzQzMA==", "lattice_vectors": [ [ 5.6216306021746245, 0, 0 ], [ -2.8108148010873477, 4.868474655473137, 0 ], [ 0, 0, 24.59004025983906 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pt", "Mo", "Mo", "Mo", "Pt", "Mo", "Mo", "Mo", "Pt", "H" ], "system_name": "Hstar" } ]
[ -25822.951385977907 ]
[]
[]
[]
[]
724
-0.848975
-25,805.643544
-16.458868
-25,822.951386
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.294259
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.985999659456959, 1.985999659456959 ], [ 1.985999659456959, 0, 1.985999659456959 ], [ 1.985999659456959, 1.985999659456959, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Pd", "chemical_formula_reduced": "Mo3Pd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzkxMQ==", "lattice_vectors": [ [ 3.97199971891389, 0, 0 ], [ 0, 3.97199971891389, 0 ], [ 0, 0, 3.97199971891389 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pd" ], "system_name": "bulk" } ]
[ -8432.9355328944 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4043139006210577, 2.4323429278706294, 9.999999292331042 ], [ 1.4043139006210577, 2.4323429278706294, 9.999999292331042 ], [ 2.808627701242122, 0, 9.999999292331042 ], [ 2.808627701242122, 1.621561985247084, 12.293234230045913 ], [ 1.4043139006210577, 4.053904913117713, 12.293234230045913 ], [ -1.4043139006210577, 4.053904913117713, 12.293234230045913 ], [ 0, 1.621561985247084, 12.293234230045913 ], [ 0.0000039999997169324165, 3.2698576686023064, 14.456591876951798 ], [ 1.4274732989821386, 0.7974076435699324, 14.456587276952122 ], [ 4.18978940350159, 0.7974074435699466, 14.456591476951825 ], [ 2.808628801242044, 3.243120470494415, 14.632521464501805 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Pd3", "chemical_formula_reduced": "Mo3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDYwOQ==", "lattice_vectors": [ [ 5.617255602484231, 0, 0 ], [ -2.8086278012421153, 4.8646856557412725, 0 ], [ 0, 0, 24.586468260091838 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pd", "Mo", "Mo", "Mo", "Pd", "Mo", "Mo", "Mo", "Pd" ], "system_name": "star" } ]
[ -25290.355595659323 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.4043139006210577, 2.4323429278706294, 9.999999292331042 ], [ 1.4043139006210577, 2.4323429278706294, 9.999999292331042 ], [ 2.808627701242122, 0, 9.999999292331042 ], [ 2.808627701242122, 1.621561985247084, 12.293234230045913 ], [ 1.4043139006210577, 4.053904913117713, 12.293234230045913 ], [ -1.4043139006210577, 4.053904913117713, 12.293234230045913 ], [ 0, 1.621561985247084, 12.293234230045913 ], [ -0.00010329999268977966, 3.2856606674839774, 14.452171077264643 ], [ 1.4411542980139769, 0.7895381441268324, 14.452166477264969 ], [ 4.176048704473976, 0.7895904441231314, 14.45210907726903 ], [ 2.8087104012362696, 3.243222670487183, 14.750637756143082 ], [ 2.8086008012440256, 3.2432120704879335, 16.361435142151944 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Pd3", "chemical_formula_reduced": "HMo9Pd3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pd" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNzAwOA==", "lattice_vectors": [ [ 5.617255602484231, 0, 0 ], [ -2.8086278012421153, 4.8646856557412725, 0 ], [ 0, 0, 24.586468260091838 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pd", "Mo", "Mo", "Mo", "Pd", "Mo", "Mo", "Mo", "Pd", "H" ], "system_name": "Hstar" } ]
[ -25306.520203953183 ]
[]
[]
[]
[]
726
0.294259
-25,290.355596
-16.458868
-25,306.520204
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.565198
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.987546359347504, 1.987546359347504 ], [ 1.987546359347504, 0, 1.987546359347504 ], [ 1.987546359347504, 1.987546359347504, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Pt", "chemical_formula_reduced": "Mo3Pt", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODc4Mg==", "lattice_vectors": [ [ 3.975092718695008, 0, 0 ], [ 0, 3.975092718695008, 0 ], [ 0, 0, 3.975092718695008 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pt" ], "system_name": "bulk" } ]
[ -8604.771089272845 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4054075005436668, 2.434237227736576, 9.999999292331042 ], [ 1.4054075005436668, 2.434237227736576, 9.999999292331042 ], [ 2.8108151010873264, 0, 9.999999292331042 ], [ 2.8108151010873264, 1.6228248851577123, 12.295020229919523 ], [ 1.4054075005436668, 4.057062112894289, 12.295020229919523 ], [ -1.4054075005436668, 4.057062112894289, 12.295020229919523 ], [ 0, 1.6228248851577123, 12.295020229919523 ], [ 4.999999646165521e-7, 3.256735569530917, 14.47366437574363 ], [ 1.4150087998642125, 0.8058694429711171, 14.47366537574356 ], [ 4.206620902310476, 0.8058690429711454, 14.47366577574353 ], [ 2.8108146010873623, 3.2456484703155164, 14.568857769007087 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Pt3", "chemical_formula_reduced": "Mo3Pt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pt" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDcxMw==", "lattice_vectors": [ [ 5.6216306021746245, 0, 0 ], [ -2.8108148010873477, 4.868474655473137, 0 ], [ 0, 0, 24.59004025983906 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pt", "Mo", "Mo", "Mo", "Pt", "Mo", "Mo", "Mo", "Pt" ], "system_name": "star" } ]
[ -25805.643543772858 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999238205648 ], [ -1.4054074005436739, 2.4342373277365685, 9.999999238205648 ], [ 1.4054079005436384, 2.4342373277365685, 9.999999238205648 ], [ 4.999999645427522e-7, 4.868474655473137, 9.999999238205648 ], [ 2.810815470564782, 1.6228248835348875, 12.29502012991953 ], [ 1.4054080700211085, 4.057062211271456, 12.29502012991953 ], [ -1.4054072310662038, 4.057062211271456, 12.29502012991953 ], [ 1.6947746994677715e-7, 1.6228248835348875, 12.29502012991953 ], [ -0.0850081611526019, 3.426878332036366, 14.512349207463135 ], [ 1.3706615462811342, 0.8200213484610556, 14.53021296188042 ], [ 4.207444879975569, 0.771483454575832, 14.428305220322818 ], [ 2.7630178702164807, 3.1734521574233763, 14.528586084816828 ], [ -0.7448634880620726, 4.6297199359483185, 15.90820766246079 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Pt3", "chemical_formula_reduced": "HMo9Pt3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pt" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MzQzMg==", "lattice_vectors": [ [ 5.6216306021746245, 0, 0 ], [ -2.8108148010873477, 4.868474655473137, 0 ], [ 0, 0, 24.59004025983906 ] ], "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Pt", "Mo", "Mo", "Mo", "Pt", "Mo", "Mo", "Mo", "Pt", "H" ], "system_name": "Hstar" } ]
[ -25822.667609476186 ]
[]
[]
[]
[]
729
-0.565198
-25,805.643544
-16.458868
-25,822.667609
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.031854
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9420402625678295, 1.9420402625678295, 0 ], [ 1.9420402625678295, 0, 1.9641906610003141 ], [ 0, 1.9420402625678295, 1.9641906610003141 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pt2Ru2", "chemical_formula_reduced": "PtRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQ5Mw==", "lattice_vectors": [ [ 3.884080725135645, 0, 0 ], [ 0, 3.884080725135645, 0 ], [ 0, 0, 3.9283817220006005 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -11089.115775195505 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7465147056376664, 0, 9.999999292331042 ], [ 1.3732574028188296, 2.396634230397623, 9.999999292331042 ], [ -1.3732574028188296, 2.396634230397623, 9.999999292331042 ], [ 2.7465147056376664, 1.573736788631525, 12.25093143303955 ], [ 0, 1.573736788631525, 12.25093143303955 ], [ -1.3732574028188296, 3.970371119029141, 12.25093143303955 ], [ 1.3732574028188296, 3.970371119029141, 12.25093143303955 ], [ 8.999999363097938e-7, 3.1210362791339357, 14.417959479685692 ], [ 2.7465143056376946, 3.121031779134254, 14.418009379682161 ], [ 4.119775908456227, 0.7931767438693401, 14.500530173842419 ], [ 1.3732535028191055, 0.7931767438693401, 14.500530173842419 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pt6Ru6", "chemical_formula_reduced": "PtRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjM0OA==", "lattice_vectors": [ [ 5.493029611275318, 0, 0 ], [ -2.746514805637659, 4.793268660795232, 0 ], [ 0, 0, 24.50186326607907 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Pt", "Pt", "Ru", "Ru", "Pt", "Pt", "Ru", "Ru", "Pt", "Pt" ], "system_name": "star" } ]
[ -33261.18477191801 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 1.3342035942502406, 0.8182276582979324, 9.999999456891489 ], [ 4.096393398778629, 0.8182276582979324, 9.999999456891489 ], [ 2.6996679976205566, 3.2012614896580134, 9.999999456891489 ], [ 5.461857802148945, 3.2012614896580134, 9.999999456891489 ], [ 2.7309289010744724, 1.6006307448290067, 12.250931633039535 ], [ 5.4931187056028605, 1.6006307448290067, 12.250931633039535 ], [ 4.096393304444788, 3.9836645761890876, 12.250931633039535 ], [ 6.858583108973177, 3.9836645761890876, 12.250931633039535 ], [ 2.7376910644795274, 0.005088496906170844, 14.545095925812507 ], [ 0.03309239933887546, -0.018961714406914236, 14.409568083476673 ], [ 1.3730207144350532, 2.3787040781276123, 14.413370576640663 ], [ 4.110876125023312, 2.4015966878625052, 14.545095925812507 ], [ 3.459364948267666, 1.1832412015797111, 15.677051724402364 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HPt6Ru6", "chemical_formula_reduced": "HPt6Ru6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MjgxMg==", "lattice_vectors": [ [ 5.524379609056776, 0, 0 ], [ 2.730928806740632, 4.766067662720162, 0 ], [ 0, 0, 24.50186326607907 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pt", "Ru", "Pt", "Ru", "Ru", "Pt", "Ru", "Pt", "Pt", "Ru", "Ru", "Pt", "H" ], "system_name": "Hstar" } ]
[ -33277.67549395334 ]
[]
[]
[]
[]
732
-0.031854
-33,261.184772
-16.458868
-33,277.675494
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.189974
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9420402625678295, 1.9420402625678295, 0 ], [ 1.9420402625678295, 0, 1.9641906610003141 ], [ 0, 1.9420402625678295, 1.9641906610003141 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pt2Ru2", "chemical_formula_reduced": "PtRu", "dimension_types": [ 1, 1, 1 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODQ5Mw==", "lattice_vectors": [ [ 3.884080725135645, 0, 0 ], [ 0, 3.884080725135645, 0 ], [ 0, 0, 3.9283817220006005 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Pt", "Pt" ], "system_name": "bulk" } ]
[ -11089.115775195505 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7465147056376664, 0, 9.999999292331042 ], [ 1.3732574028188296, 2.396634230397623, 9.999999292331042 ], [ -1.3732574028188296, 2.396634230397623, 9.999999292331042 ], [ 2.7465147056376664, 1.573736788631525, 12.25093143303955 ], [ 0, 1.573736788631525, 12.25093143303955 ], [ -1.3732574028188296, 3.970371119029141, 12.25093143303955 ], [ 1.3732574028188296, 3.970371119029141, 12.25093143303955 ], [ 8.999999363097938e-7, 3.1210362791339357, 14.417959479685692 ], [ 2.7465143056376946, 3.121031779134254, 14.418009379682161 ], [ 4.119775908456227, 0.7931767438693401, 14.500530173842419 ], [ 1.3732535028191055, 0.7931767438693401, 14.500530173842419 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Pt6Ru6", "chemical_formula_reduced": "PtRu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pt", "Ru" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjM0OA==", "lattice_vectors": [ [ 5.493029611275318, 0, 0 ], [ -2.746514805637659, 4.793268660795232, 0 ], [ 0, 0, 24.50186326607907 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Pt", "Pt", "Ru", "Ru", "Pt", "Pt", "Ru", "Ru", "Pt", "Pt" ], "system_name": "star" } ]
[ -33261.18477191801 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999456891489 ], [ 2.746514805637659, 0, 9.999999456891489 ], [ 1.3732574028188296, 2.396634330397616, 9.999999456891489 ], [ -1.3732574028188296, 2.396634330397616, 9.999999456891489 ], [ 2.746514805637659, 1.5737368666052254, 12.250931633039535 ], [ 0, 1.5737368666052254, 12.250931633039535 ], [ -1.3732574028188296, 3.9703711970028417, 12.250931633039535 ], [ 1.3732574028188296, 3.9703711970028417, 12.250931633039535 ], [ -0.03502052739566075, 3.1265642538554785, 14.450147922406774 ], [ 2.7815322102459863, 3.1265716306959472, 14.45015960979555 ], [ 4.119760736264145, 0.7891696144808992, 14.493035224309956 ], [ 1.373272431747846, 0.7722595618041962, 14.475311605501535 ], [ 1.3732570704905378, 3.1458487240623367, 15.56770770023837 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HPt6Ru6", "chemical_formula_reduced": "HPt6Ru6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Pt", "Ru" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1NjM4Nw==", "lattice_vectors": [ [ 5.493029611275318, 0, 0 ], [ -2.746514805637659, 4.793268660795232, 0 ], [ 0, 0, 24.50186326607907 ] ], "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": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ru", "Ru", "Pt", "Pt", "Ru", "Ru", "Pt", "Pt", "Ru", "Ru", "Pt", "Pt", "H" ], "system_name": "Hstar" } ]
[ -33277.833613318486 ]
[]
[]
[]
[]
734
-0.189974
-33,261.184772
-16.458868
-33,277.833613
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.591272
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9294793634567253, 1.9294793634567253, 0 ], [ 1.9294793634567253, 0, 2.0779163529523 ], [ 0, 1.9294793634567253, 2.0779163529523 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Pd2", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4OA==", "lattice_vectors": [ [ 3.8589587269134507, 0, 0 ], [ 0, 3.8589587269134507, 0 ], [ 0, 0, 4.1558327059046 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -9246.745387286292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7286935068988174, 0, 9.999999292331042 ], [ 1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ -1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ 2.7286935068988174, 1.4976555940155551, 12.280963030914307 ], [ 0, 1.4976555940155551, 12.280963030914307 ], [ -1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 0.00002819999800437354, 3.036943285084936, 14.427526279008678 ], [ 2.728721606896829, 3.0369265850861176, 14.427502279010378 ], [ 4.092982710352299, 0.6251199557621981, 14.563856769360992 ], [ 1.364316803451528, 0.6251193557622405, 14.563856169361035 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Pd6", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYxMA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd" ], "system_name": "star" } ]
[ -27733.012543678688 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.10310297562123, 0.9508941399346907, 9.999999339401159 ], [ 3.9387127749539124, 0.9508941399346907, 9.999999339401159 ], [ 2.416007382711054, 3.342974970654544, 9.999999339401159 ], [ 5.251617182043736, 3.342974970654544, 9.999999339401159 ], [ 2.625808586873354, 1.6714874829351913, 12.280963130914301 ], [ 5.461418386206036, 1.6714874829351913, 12.280963130914301 ], [ 6.774322793295861, 4.063568313655044, 12.280963130914301 ], [ 3.9387129939631778, 4.063568313655044, 12.280963130914301 ], [ -0.01238583313993298, 0.08320642666545906, 14.450483740048709 ], [ 2.801422738655981, 0.01875015336177776, 14.549794534388486 ], [ 3.992466671360625, 2.4778069892174828, 14.54748753090242 ], [ 1.236032114488926, 2.357841217218269, 14.450466522138399 ], [ 0.7054092546713222, 1.169175534433673, 15.793781308484638 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Pd6", "chemical_formula_reduced": "HMo6Pd6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pd" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4OTAyOQ==", "lattice_vectors": [ [ 5.671219598665365, 0, 0 ], [ 2.625808814179648, 4.784161661439707, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Mo", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27750.062682921864 ]
[]
[]
[]
[]
736
-0.591272
-27,733.012544
-16.458868
-27,750.062683
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.018186
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9294793634567253, 1.9294793634567253, 0 ], [ 1.9294793634567253, 0, 2.0779163529523 ], [ 0, 1.9294793634567253, 2.0779163529523 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Pd2", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4OA==", "lattice_vectors": [ [ 3.8589587269134507, 0, 0 ], [ 0, 3.8589587269134507, 0 ], [ 0, 0, 4.1558327059046 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd" ], "system_name": "bulk" } ]
[ -9246.745387286292 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7286935068988174, 0, 9.999999292331042 ], [ 1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ -1.3643467034494123, 2.4858078240870842, 9.999999292331042 ], [ 2.7286935068988174, 1.4976555940155551, 12.280963030914307 ], [ 0, 1.4976555940155551, 12.280963030914307 ], [ -1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 1.3643467034494123, 3.9834634181026396, 12.280963030914307 ], [ 0.00002819999800437354, 3.036943285084936, 14.427526279008678 ], [ 2.728721606896829, 3.0369265850861176, 14.427502279010378 ], [ 4.092982710352299, 0.6251199557621981, 14.563856769360992 ], [ 1.364316803451528, 0.6251193557622405, 14.563856169361035 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Pd6", "chemical_formula_reduced": "MoPd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Pd" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYxMA==", "lattice_vectors": [ [ 5.457386613797663, 0, 0 ], [ -2.728693806898796, 4.9716156481741685, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd" ], "system_name": "star" } ]
[ -27733.012543678688 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -32.917735146084034 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.10310297562123, 0.9508941399346907, 9.999999339401159 ], [ 3.9387127749539124, 0.9508941399346907, 9.999999339401159 ], [ 2.416007382711054, 3.342974970654544, 9.999999339401159 ], [ 5.251617182043736, 3.342974970654544, 9.999999339401159 ], [ 2.625808586873354, 1.6714874829351913, 12.280963130914301 ], [ 5.461418386206036, 1.6714874829351913, 12.280963130914301 ], [ 6.774322793295861, 4.063568313655044, 12.280963130914301 ], [ 3.9387129939631778, 4.063568313655044, 12.280963130914301 ], [ 0.002475673084824288, -0.0014229053613453975, 14.43245263348449 ], [ 2.785934743564895, 0.01840613864918861, 14.60636772440424 ], [ 4.106357579680628, 2.4241774029260044, 14.606356475042015 ], [ 1.3123567132910945, 2.3923530877916828, 14.425309190222057 ], [ 3.494842236624981, 1.194590694772469, 15.72428960141799 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Pd6", "chemical_formula_reduced": "HMo6Pd6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Pd" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NzI4Mw==", "lattice_vectors": [ [ 5.671219598665365, 0, 0 ], [ 2.625808814179648, 4.784161661439707, 0 ], [ 0, 0, 24.561926261828603 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Mo", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "Mo", "Pd", "Pd", "Mo", "H" ], "system_name": "Hstar" } ]
[ -27749.48959689168 ]
[]
[]
[]
[]
737
-0.018186
-27,733.012544
-16.458868
-27,749.489597
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.346149
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0043994581548628, 2.0043994581548628 ], [ 2.0043994581548628, 0, 2.0043994581548628 ], [ 2.0043994581548628, 2.0043994581548628, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AuMo3", "chemical_formula_reduced": "AuMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzAxOQ==", "lattice_vectors": [ [ 4.008798716309738, 0, 0 ], [ 0, 4.008798716309738, 0 ], [ 0, 0, 4.008798716309738 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Au" ], "system_name": "bulk" } ]
[ -7302.196791747282 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4173244997003376, 2.4548779262758975, 9.999999292331042 ], [ 1.4173244997003376, 2.4548779262758975, 9.999999292331042 ], [ 2.8346488994006824, 0, 9.999999292331042 ], [ 2.8346488994006824, 1.6365852841839315, 12.314480428542385 ], [ 1.4173244997003376, 4.0914633104598215, 12.314480428542385 ], [ -1.4173244997003376, 4.0914633104598215, 12.314480428542385 ], [ 0, 1.6365852841839315, 12.314480428542385 ], [ 0.0000066999995258617985, 3.4002354593758746, 14.511453973069376 ], [ 1.5273724919125824, 0.7547593465880201, 14.511448173069786 ], [ 4.1419364068879965, 0.7547591465880343, 14.511453873069383 ], [ 2.834665199399529, 3.2731673683680893, 14.772644354585742 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au3Mo9", "chemical_formula_reduced": "AuMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODk0Mw==", "lattice_vectors": [ [ 5.669297598801379, 0, 0 ], [ -2.8346487994006897, 4.909755652551809, 0 ], [ 0, 0, 24.62896125708474 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Au", "Mo", "Mo", "Mo", "Au", "Mo", "Mo", "Mo", "Au" ], "system_name": "star" } ]
[ -21898.435933036006 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.4173244997003376, 2.4548779262758975, 9.999999292331042 ], [ 1.4173244997003376, 2.4548779262758975, 9.999999292331042 ], [ 2.8346488994006824, 0, 9.999999292331042 ], [ 2.8346488994006824, 1.6365852841839315, 12.314480428542385 ], [ 1.4173244997003376, 4.0914633104598215, 12.314480428542385 ], [ -1.4173244997003376, 4.0914633104598215, 12.314480428542385 ], [ 0, 1.6365852841839315, 12.314480428542385 ], [ -0.0006016999574195588, 3.418797858062271, 14.503086873661491 ], [ 1.5436797907585655, 0.7452939472578571, 14.503279473647861 ], [ 4.125669208039176, 0.7459186472136491, 14.503068773662772 ], [ 2.8348876993837835, 3.2728398683912654, 14.830010650526107 ], [ 2.8344872994121184, 3.2731362683702905, 16.4559573354629 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAu3Mo9", "chemical_formula_reduced": "Au3HMo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "Mo" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NTc3Mw==", "lattice_vectors": [ [ 5.669297598801379, 0, 0 ], [ -2.8346487994006897, 4.909755652551809, 0 ], [ 0, 0, 24.62896125708474 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Au", "Mo", "Mo", "Mo", "Au", "Mo", "Mo", "Mo", "Au", "H" ], "system_name": "Hstar" } ]
[ -21914.54865194197 ]
[]
[]
[]
[]
738
0.346149
-21,898.435933
-16.458868
-21,914.548652
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.666763
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0049549581155515, 2.0049549581155515 ], [ 2.0049549581155515, 0, 2.0049549581155515 ], [ 2.0049549581155515, 2.0049549581155515, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "AgMo3", "chemical_formula_reduced": "AgMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1OTE4MA==", "lattice_vectors": [ [ 4.009909716231117, 0, 0 ], [ 0, 4.009909716231117, 0 ], [ 0, 0, 4.009909716231117 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ag" ], "system_name": "bulk" } ]
[ -9749.605483999896 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4177171996725477, 2.4555582262277547, 9.999999292331042 ], [ 1.4177171996725477, 2.4555582262277547, 9.999999292331042 ], [ 2.8354343993450954, 0, 9.999999292331042 ], [ 2.8354343993450954, 1.6370387841518388, 12.315121828496995 ], [ 1.4177171996725477, 4.092597110379586, 12.315121828496995 ], [ -1.4177171996725477, 4.092597110379586, 12.315121828496995 ], [ 0, 1.6370387841518388, 12.315121828496995 ], [ -0.000001899999865542898, 3.4284985573757827, 14.50673617340324 ], [ 1.5514500902086852, 0.7413103475397642, 14.506739573403001 ], [ 4.119416808481639, 0.7413110475397147, 14.506738673403063 ], [ 2.8354322993452437, 3.2740812683034157, 14.925883843741458 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ag3Mo9", "chemical_formula_reduced": "AgMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTM0Ng==", "lattice_vectors": [ [ 5.6708685986902045, 0, 0 ], [ -2.835434799345067, 4.911116652455495, 0 ], [ 0, 0, 24.630243256994017 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ag", "Mo", "Mo", "Mo", "Ag", "Mo", "Mo", "Mo", "Ag" ], "system_name": "star" } ]
[ -29240.61685740037 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.4177171996725477, 2.4555582262277547, 9.999999292331042 ], [ 1.4177171996725477, 2.4555582262277547, 9.999999292331042 ], [ 2.8354343993450954, 0, 9.999999292331042 ], [ 2.8354343993450954, 1.6370387841518388, 12.315121828496995 ], [ 1.4177171996725477, 4.092597110379586, 12.315121828496995 ], [ -1.4177171996725477, 4.092597110379586, 12.315121828496995 ], [ 0, 1.6370387841518388, 12.315121828496995 ], [ 0.00003509999751608196, 3.4485147559592986, 14.512880072968455 ], [ 1.5685654889974816, 0.7315837482280855, 14.512653172984512 ], [ 4.1022582096959, 0.7313878482419487, 14.512565572990711 ], [ 2.8356973993264836, 3.2745054682733965, 14.872625547510383 ], [ 2.835652599329654, 3.2739239683145476, 16.523488830683903 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HAg3Mo9", "chemical_formula_reduced": "Ag3HMo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H", "Mo" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzOTUwNQ==", "lattice_vectors": [ [ 5.6708685986902045, 0, 0 ], [ -2.835434799345067, 4.911116652455495, 0 ], [ 0, 0, 24.630243256994017 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Ag", "Mo", "Mo", "Mo", "Ag", "Mo", "Mo", "Mo", "Ag", "H" ], "system_name": "Hstar" } ]
[ -29256.408961577363 ]
[]
[]
[]
[]
741
0.666763
-29,240.616857
-16.458868
-29,256.408962
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.887389
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.952926161797468, 1.952926161797468 ], [ 1.952926161797468, 0, 1.952926161797468 ], [ 1.952926161797468, 1.952926161797468, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuMo3", "chemical_formula_reduced": "CuMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ5MA==", "lattice_vectors": [ [ 3.905852723594908, 0, 0 ], [ 0, 3.905852723594908, 0 ], [ 0, 0, 3.905852723594908 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cu" ], "system_name": "bulk" } ]
[ -11223.906016577395 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3809273022760546, 2.391836330737156, 9.999999292331042 ], [ 1.3809273022760546, 2.391836330737156, 9.999999292331042 ], [ 2.7618546045521093, 0, 9.999999292331042 ], [ 2.7618546045521093, 1.5945574871581083, 12.255044132748509 ], [ 1.3809273022760546, 3.986393817895264, 12.255044132748509 ], [ -1.3809273022760546, 3.986393817895264, 12.255044132748509 ], [ 0, 1.5945574871581083, 12.255044132748509 ], [ 0.0000047999996603189, 3.1915656741427885, 14.415275679875617 ], [ 1.383050802125781, 0.7960566436655384, 14.415275379875638 ], [ 4.140663206978097, 0.7960539436657296, 14.415275879875603 ], [ 2.7618475045526116, 3.1891220743157147, 14.566362169183693 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Mo9", "chemical_formula_reduced": "CuMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyOA==", "lattice_vectors": [ [ 5.52370960910419, 0, 0 ], [ -2.761854804552095, 4.783672661474312, 0 ], [ 0, 0, 24.510088265497018 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cu", "Mo", "Mo", "Mo", "Cu", "Mo", "Mo", "Mo", "Cu" ], "system_name": "star" } ]
[ -33663.093985980464 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999270772374 ], [ -1.3809274022760476, 2.391836330737156, 9.999999270772374 ], [ 1.3809274022760476, 2.391836330737156, 9.999999270772374 ], [ 2.761854804552095, 0, 9.999999270772374 ], [ 2.76185480731395, 1.5945575522302131, 12.255044132748509 ], [ 1.3809274050379021, 3.986393882967369, 12.255044132748509 ], [ -1.380927399514193, 3.986393882967369, 12.255044132748509 ], [ 2.761854744903758e-9, 1.5945575522302131, 12.255044132748509 ], [ 0.0005688178062714933, 3.252378127784111, 14.442345708828164 ], [ 1.4383657380741397, 0.7641022099386978, 14.439274398687791 ], [ 4.08822595765981, 0.7651095892134597, 14.442324262500934 ], [ 2.7584992476294827, 3.191020005967279, 14.575941327311437 ], [ -0.0014471815371823737, 1.5953320575361418, 15.55999384634202 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCu3Mo9", "chemical_formula_reduced": "Cu3HMo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Mo" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzMzY4Mw==", "lattice_vectors": [ [ 5.52370960910419, 0, 0 ], [ -2.761854804552095, 4.783672661474312, 0 ], [ 0, 0, 24.510088265497018 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cu", "Mo", "Mo", "Mo", "Cu", "Mo", "Mo", "Mo", "Cu", "H" ], "system_name": "Hstar" } ]
[ -33680.44024276823 ]
[]
[]
[]
[]
747
-0.887389
-33,663.093986
-16.458868
-33,680.440243
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.683899
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.952926161797468, 1.952926161797468 ], [ 1.952926161797468, 0, 1.952926161797468 ], [ 1.952926161797468, 1.952926161797468, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CuMo3", "chemical_formula_reduced": "CuMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ5MA==", "lattice_vectors": [ [ 3.905852723594908, 0, 0 ], [ 0, 3.905852723594908, 0 ], [ 0, 0, 3.905852723594908 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cu" ], "system_name": "bulk" } ]
[ -11223.906016577395 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3809273022760546, 2.391836330737156, 9.999999292331042 ], [ 1.3809273022760546, 2.391836330737156, 9.999999292331042 ], [ 2.7618546045521093, 0, 9.999999292331042 ], [ 2.7618546045521093, 1.5945574871581083, 12.255044132748509 ], [ 1.3809273022760546, 3.986393817895264, 12.255044132748509 ], [ -1.3809273022760546, 3.986393817895264, 12.255044132748509 ], [ 0, 1.5945574871581083, 12.255044132748509 ], [ 0.0000047999996603189, 3.1915656741427885, 14.415275679875617 ], [ 1.383050802125781, 0.7960566436655384, 14.415275379875638 ], [ 4.140663206978097, 0.7960539436657296, 14.415275879875603 ], [ 2.7618475045526116, 3.1891220743157147, 14.566362169183693 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu3Mo9", "chemical_formula_reduced": "CuMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyOA==", "lattice_vectors": [ [ 5.52370960910419, 0, 0 ], [ -2.761854804552095, 4.783672661474312, 0 ], [ 0, 0, 24.510088265497018 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cu", "Mo", "Mo", "Mo", "Cu", "Mo", "Mo", "Mo", "Cu" ], "system_name": "star" } ]
[ -33663.093985980464 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999270772374 ], [ -1.3809274022760476, 2.391836330737156, 9.999999270772374 ], [ 1.3809274022760476, 2.391836330737156, 9.999999270772374 ], [ 2.761854804552095, 0, 9.999999270772374 ], [ 2.76185480731395, 1.5945575522302131, 12.255044132748509 ], [ 1.3809274050379021, 3.986393882967369, 12.255044132748509 ], [ -1.380927399514193, 3.986393882967369, 12.255044132748509 ], [ 2.761854744903758e-9, 1.5945575522302131, 12.255044132748509 ], [ -0.03250192714189959, 3.204467421671658, 14.44008950618315 ], [ 1.3674140692811592, 0.789217055884812, 14.440074211888072 ], [ 4.099096214939725, 0.7867651701111553, 14.38908033598941 ], [ 2.7130040751327944, 3.180340495019919, 14.585397858586209 ], [ -1.2935844455932077, 4.061801503097098, 15.61213957383872 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCu3Mo9", "chemical_formula_reduced": "Cu3HMo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Mo" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzMzY4Nw==", "lattice_vectors": [ [ 5.52370960910419, 0, 0 ], [ -2.761854804552095, 4.783672661474312, 0 ], [ 0, 0, 24.510088265497018 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cu", "Mo", "Mo", "Mo", "Cu", "Mo", "Mo", "Mo", "Cu", "H" ], "system_name": "Hstar" } ]
[ -33680.236752502205 ]
[]
[]
[]
[]
748
-0.683899
-33,663.093986
-16.458868
-33,680.236753
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.580916
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8321065703474961, 1.8321065703474961, 0 ], [ 1.8321065703474961, 0, 2.08595315238356 ], [ 0, 1.8321065703474961, 2.08595315238356 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu2Mo2", "chemical_formula_reduced": "CuMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI2OQ==", "lattice_vectors": [ [ 3.6642127406950205, 0, 0 ], [ 0, 3.6642127406950205, 0 ], [ 0, 0, 4.171906704767092 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Mo", "Mo" ], "system_name": "bulk" } ]
[ -14828.502254810226 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.590990016643666, 0, 9.999999292331042 ], [ 1.295495008321833, 2.455505626231477, 9.999999292331042 ], [ -1.295495008321833, 2.455505626231477, 9.999999292331042 ], [ 2.590990016643666, 1.3669749032634226, 12.201046436569758 ], [ 0, 1.3669749032634226, 12.201046436569758 ], [ -1.295495008321833, 3.8224805294948996, 12.201046436569758 ], [ 1.295495008321833, 3.8224805294948996, 12.201046436569758 ], [ -0.00023259998353962003, 2.7901236025515996, 14.427674878998163 ], [ 2.590679616665633, 2.790105002552916, 14.427684978997448 ], [ 3.8859592250027086, 0.34938167527534164, 14.354550984172915 ], [ 1.2949551083600404, 0.3493887752748392, 14.354577784171019 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cu6Mo6", "chemical_formula_reduced": "CuMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTkyOA==", "lattice_vectors": [ [ 5.181979633287361, 0, 0 ], [ -2.5909898166436807, 4.911011652462926, 0 ], [ 0, 0, 24.402093273139485 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Mo", "Mo", "Cu", "Cu", "Mo", "Mo", "Cu", "Cu", "Mo", "Mo" ], "system_name": "star" } ]
[ -44478.44396253588 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.8507843405126301, 1.0158762530135301, 9.999999419185107 ], [ 3.6270796440428157, 1.0158762530135301, 9.999999419185107 ], [ 2.0598107549535776, 3.3074880908432633, 9.999999419185107 ], [ 4.836106058483764, 3.3074880908432633, 9.999999419185107 ], [ 2.418053030450908, 1.6537440477132435, 12.201046636569743 ], [ 5.194348333981093, 1.6537440477132435, 12.201046636569743 ], [ 3.627079444891856, 3.945355885542976, 12.201046636569743 ], [ 6.403374748422041, 3.945355885542976, 12.201046636569743 ], [ -0.0030144502145557006, 0.0013658281546885748, 14.371418738965605 ], [ 2.7286519354582452, -0.019093792330823492, 14.380152174941783 ], [ 1.192672208758808, 2.3004823601779854, 14.405306901977745 ], [ 3.9739204055679016, 2.341476486440646, 14.380152516571089 ], [ 3.353622609718628, 1.1601381314206922, 15.736338820854597 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HCu6Mo6", "chemical_formula_reduced": "Cu6HMo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "H", "Mo" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MjgwNQ==", "lattice_vectors": [ [ 5.552590607060371, 0, 0 ], [ 2.4180528288818954, 4.5832236756594655, 0 ], [ 0, 0, 24.402093273139485 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Cu", "Mo", "Cu", "Cu", "Mo", "Cu", "Mo", "Cu", "Mo", "Cu", "Mo", "H" ], "system_name": "Hstar" } ]
[ -44495.48374607876 ]
[]
[]
[]
[]
750
-0.580916
-44,478.443963
-16.458868
-44,495.483746
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.94503
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.972051360444037, 1.972051360444037 ], [ 1.972051360444037, 0, 1.972051360444037 ], [ 1.972051360444037, 1.972051360444037, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Zn", "chemical_formula_reduced": "Mo3Zn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Zn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzgwNw==", "lattice_vectors": [ [ 3.944102720888074, 0, 0 ], [ 0, 3.944102720888074, 0 ], [ 0, 0, 3.944102720888074 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Zn" ], "system_name": "bulk" } ]
[ -12010.765324272788 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3944509013190316, 2.4152597290795543, 9.999999292331042 ], [ 1.3944509013190316, 2.4152597290795543, 9.999999292331042 ], [ 2.78890170263807, 0, 9.999999292331042 ], [ 2.78890170263807, 1.610173186053034, 12.277128031185697 ], [ 1.3944509013190316, 4.025432915132589, 12.277128031185697 ], [ -1.3944509013190316, 4.025432915132589, 12.277128031185697 ], [ 0, 1.610173186053034, 12.277128031185697 ], [ 0.00001899999865542898, 3.2941840668808027, 14.462101676561886 ], [ 1.458417096792342, 0.7681523456402392, 14.462101776561878 ], [ 4.119412408481951, 0.768145945640692, 14.462098376562118 ], [ 2.7889243026364703, 3.220330072107221, 14.817572551406313 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Zn3", "chemical_formula_reduced": "Mo3Zn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Zn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDQyOQ==", "lattice_vectors": [ [ 5.577803605276126, 0, 0 ], [ -2.788901802638063, 4.830519658159094, 0 ], [ 0, 0, 24.554256262371382 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Zn", "Mo", "Mo", "Mo", "Zn", "Mo", "Mo", "Mo", "Zn" ], "system_name": "star" } ]
[ -36024.491395946476 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999938177953 ], [ -1.3944509013190316, 2.415259829079547, 9.99999938177953 ], [ 1.3944509013190316, 2.415259829079547, 9.99999938177953 ], [ 2.788901802638063, 0, 9.99999938177953 ], [ 2.7889018054269648, 1.6101732177761916, 12.277128131185691 ], [ 1.3944509041079334, 4.025433046855738, 12.277128131185691 ], [ -1.3944508985301298, 4.025433046855738, 12.277128131185691 ], [ 2.788901776185071e-9, 1.6101732177761916, 12.277128131185691 ], [ -0.004826492981957919, 3.3132035197716947, 14.478561264928775 ], [ 1.4748189969226546, 0.7585709725090032, 14.476122806293615 ], [ 4.100356408650505, 0.7626273434257064, 14.47857221612707 ], [ 2.7814159662867084, 3.2245252504813813, 14.786303098043929 ], [ -0.0008403909357962425, 1.6104367757592604, 15.543902502525992 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Zn3", "chemical_formula_reduced": "HMo9Zn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Zn" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1MTk2NA==", "lattice_vectors": [ [ 5.577803605276126, 0, 0 ], [ -2.788901802638063, 4.830519658159094, 0 ], [ 0, 0, 24.554256262371382 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Zn", "Mo", "Mo", "Mo", "Zn", "Mo", "Mo", "Mo", "Zn", "H" ], "system_name": "Hstar" } ]
[ -36041.89529311206 ]
[]
[]
[]
[]
752
-0.94503
-36,024.491396
-16.458868
-36,041.895293
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.620832
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8773251671475162, 1.8773251671475162, 0 ], [ 1.8773251671475162, 0, 2.1309412491998923 ], [ 0, 1.8773251671475162, 2.1309412491998923 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Zn2", "chemical_formula_reduced": "MoZn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODUwNQ==", "lattice_vectors": [ [ 3.7546507342950037, 0, 0 ], [ 0, 3.7546507342950037, 0 ], [ 0, 0, 4.26188269839977 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Mo", "Mo" ], "system_name": "bulk" } ]
[ -16402.40947393527 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.654918212119666, 0, 9.999999292331042 ], [ 1.327459106059833, 2.510617722331365, 9.999999292331042 ], [ -1.327459106059833, 2.510617722331365, 9.999999292331042 ], [ 2.654918212119666, 1.4037563006605172, 12.25345423286102 ], [ 0, 1.4037563006605172, 12.25345423286102 ], [ -1.327459106059833, 3.9143740229918818, 12.25345423286102 ], [ 1.327459106059833, 3.9143740229918818, 12.25345423286102 ], [ -0.00007179999491893688, 2.762166104530065, 14.684086060852739 ], [ 2.6548383121253205, 2.7621527045310135, 14.684077960853312 ], [ 3.982605618163343, 0.23864378311191906, 14.407014280460249 ], [ 1.3276807060441511, 0.238675183109697, 14.407083580455344 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Zn6", "chemical_formula_reduced": "MoZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjM2OA==", "lattice_vectors": [ [ 5.309836624239319, 0, 0 ], [ -2.6549178121196944, 5.021235644662715, 0 ], [ 0, 0, 24.506908265722057 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Mo", "Mo", "Zn", "Zn", "Mo", "Mo", "Zn", "Zn", "Mo", "Mo" ], "system_name": "star" } ]
[ -49200.932349087685 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.8829493697449096, 1.0347438410962373, 9.999999217227208 ], [ 3.7229051687700396, 1.0347438410962373, 9.999999217227208 ], [ 2.123917781925421, 3.3817821750036083, 9.999999217227208 ], [ 4.963873580950551, 3.3817821750036083, 9.999999217227208 ], [ 5.32189258666045, 1.6908910875018042, 12.253454132861028 ], [ 2.4819367876353198, 1.6908910875018042, 12.253454132861028 ], [ 3.7229051998158305, 4.037929421409175, 12.253454132861028 ], [ 6.562860998840961, 4.037929421409175, 12.253454132861028 ], [ 2.886947343951479, -0.04055725895904948, 14.433079291584452 ], [ 0.0682200615109727, -0.03635949640547612, 14.639673753609902 ], [ 1.2607436290534826, 2.3366091188602, 14.657603546849085 ], [ 4.140885580618896, 2.3310309269342326, 14.433068508544816 ], [ 3.438444828706122, 1.1851431183943484, 15.754788784493456 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Zn6", "chemical_formula_reduced": "HMo6Zn6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Zn" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3NTQ3Ng==", "lattice_vectors": [ [ 5.67991159805026, 0, 0 ], [ 2.4819368243610227, 4.694076667814742, 0 ], [ 0, 0, 24.506908265722057 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Zn", "Mo", "Zn", "Mo", "Zn", "Zn", "Mo", "Mo", "Zn", "Zn", "Mo", "H" ], "system_name": "Hstar" } ]
[ -49218.01204914562 ]
[]
[]
[]
[]
754
-0.620832
-49,200.932349
-16.458868
-49,218.012049
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.090295
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.8773251671475162, 1.8773251671475162, 0 ], [ 1.8773251671475162, 0, 2.1309412491998923 ], [ 0, 1.8773251671475162, 2.1309412491998923 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo2Zn2", "chemical_formula_reduced": "MoZn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODUwNQ==", "lattice_vectors": [ [ 3.7546507342950037, 0, 0 ], [ 0, 3.7546507342950037, 0 ], [ 0, 0, 4.26188269839977 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Mo", "Mo" ], "system_name": "bulk" } ]
[ -16402.40947393527 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.654918212119666, 0, 9.999999292331042 ], [ 1.327459106059833, 2.510617722331365, 9.999999292331042 ], [ -1.327459106059833, 2.510617722331365, 9.999999292331042 ], [ 2.654918212119666, 1.4037563006605172, 12.25345423286102 ], [ 0, 1.4037563006605172, 12.25345423286102 ], [ -1.327459106059833, 3.9143740229918818, 12.25345423286102 ], [ 1.327459106059833, 3.9143740229918818, 12.25345423286102 ], [ -0.00007179999491893688, 2.762166104530065, 14.684086060852739 ], [ 2.6548383121253205, 2.7621527045310135, 14.684077960853312 ], [ 3.982605618163343, 0.23864378311191906, 14.407014280460249 ], [ 1.3276807060441511, 0.238675183109697, 14.407083580455344 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mo6Zn6", "chemical_formula_reduced": "MoZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjM2OA==", "lattice_vectors": [ [ 5.309836624239319, 0, 0 ], [ -2.6549178121196944, 5.021235644662715, 0 ], [ 0, 0, 24.506908265722057 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Mo", "Mo", "Zn", "Zn", "Mo", "Mo", "Zn", "Zn", "Mo", "Mo" ], "system_name": "star" } ]
[ -49200.932349087685 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.8829493697449096, 1.0347438410962373, 9.999999217227208 ], [ 3.7229051687700396, 1.0347438410962373, 9.999999217227208 ], [ 2.123917781925421, 3.3817821750036083, 9.999999217227208 ], [ 4.963873580950551, 3.3817821750036083, 9.999999217227208 ], [ 5.32189258666045, 1.6908910875018042, 12.253454132861028 ], [ 2.4819367876353198, 1.6908910875018042, 12.253454132861028 ], [ 3.7229051998158305, 4.037929421409175, 12.253454132861028 ], [ 6.562860998840961, 4.037929421409175, 12.253454132861028 ], [ 2.859221570642832, 0.01732163578228652, 14.455245741096979 ], [ -0.03423295984036453, -0.0216886479641946, 14.685567031991146 ], [ 1.2277272573130886, 2.3564323360625283, 14.714880431161209 ], [ 4.079896363974246, 2.292362606673002, 14.380938320037577 ], [ 1.5449581962545818, 0.4841891123631261, 15.647817085683004 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HMo6Zn6", "chemical_formula_reduced": "HMo6Zn6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Zn" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3NzAwNg==", "lattice_vectors": [ [ 5.67991159805026, 0, 0 ], [ 2.4819368243610227, 4.694076667814742, 0 ], [ 0, 0, 24.506908265722057 ] ], "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": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Zn", "Mo", "Zn", "Mo", "Zn", "Zn", "Mo", "Mo", "Zn", "Zn", "Mo", "H" ], "system_name": "Hstar" } ]
[ -49217.300921397764 ]
[]
[]
[]
[]
756
0.090295
-49,200.932349
-16.458868
-49,217.300921
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.060109
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.027182556542573, 2.027182556542573 ], [ 2.027182556542573, 0, 2.027182556542573 ], [ 2.027182556542573, 2.027182556542573, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CdMo3", "chemical_formula_reduced": "CdMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzY0MA==", "lattice_vectors": [ [ 4.0543647130851745, 0, 0 ], [ 0, 4.0543647130851745, 0 ], [ 0, 0, 4.0543647130851745 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cd" ], "system_name": "bulk" } ]
[ -7292.724654604583 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4334344985602832, 2.4827814243012534, 9.999999292331042 ], [ 1.4334344985602832, 2.4827814243012534, 9.999999292331042 ], [ 2.8668689971205663, 0, 9.999999292331042 ], [ 2.8668689971205663, 1.6551875828675044, 12.340788026680677 ], [ 1.4334344985602832, 4.137969007168758, 12.340788026680677 ], [ -1.4334344985602832, 4.137969007168758, 12.340788026680677 ], [ 0, 1.6551875828675044, 12.340788026680677 ], [ -0.00002129999849266512, 3.4976864524795697, 14.55037027031539 ], [ 1.5956425870813193, 0.7339228480625547, 14.55037027031539 ], [ 4.13808880716028, 0.7339434480610968, 14.55038017031469 ], [ 2.8668764971200353, 3.310375165735009, 15.195844424637185 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cd3Mo9", "chemical_formula_reduced": "CdMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDExNQ==", "lattice_vectors": [ [ 5.73373759424116, 0, 0 ], [ -2.86686879712058, 4.965562648602521, 0 ], [ 0, 0, 24.68157625336134 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cd", "Mo", "Mo", "Mo", "Cd", "Mo", "Mo", "Mo", "Cd" ], "system_name": "star" } ]
[ -21870.943731770658 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999935601321 ], [ -1.43343439856029, 2.4827813243012606, 9.99999935601321 ], [ 1.43343439856029, 2.4827813243012606, 9.99999935601321 ], [ 2.86686879712058, 0, 9.99999935601321 ], [ 2.866868799987449, 1.6551875478789864, 12.34078812668067 ], [ 1.4334344014271587, 4.137968872180247, 12.34078812668067 ], [ -1.4334343956934212, 4.137968872180247, 12.34078812668067 ], [ 2.866868742401607e-9, 1.6551875478789864, 12.34078812668067 ], [ -0.06269125628790317, 3.4525597863002675, 14.611794331264933 ], [ 1.5299380272115544, 0.7092147430173397, 14.531432673923291 ], [ 4.098787722567704, 0.6856304854217926, 14.550424406402966 ], [ 2.760284122498596, 3.257509039362682, 15.124917292004659 ], [ -1.193980306093362, 3.32517939444514, 16.042558848022544 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCd3Mo9", "chemical_formula_reduced": "Cd3HMo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cd", "H", "Mo" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0NzE2NQ==", "lattice_vectors": [ [ 5.73373759424116, 0, 0 ], [ -2.86686879712058, 4.965562648602521, 0 ], [ 0, 0, 24.68157625336134 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Cd", "Mo", "Mo", "Mo", "Cd", "Mo", "Mo", "Mo", "Cd", "H" ], "system_name": "Hstar" } ]
[ -21887.342490213083 ]
[]
[]
[]
[]
758
0.060109
-21,870.943732
-16.458868
-21,887.34249
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.375342
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.0083564578748376, 2.0083564578748376, 0 ], [ 2.0083564578748376, 0, 2.270253139341221 ], [ 0, 2.0083564578748376, 2.270253139341221 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hg2Mo2", "chemical_formula_reduced": "HgMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI3MQ==", "lattice_vectors": [ [ 4.01671271574969, 0, 0 ], [ 0, 4.01671271574969, 0 ], [ 0, 0, 4.540506678682414 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Hg", "Hg" ], "system_name": "bulk" } ]
[ -6776.016219735297 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.840244999004664, 0, 9.999999292331042 ], [ 1.420122499502332, 2.6778071104998897, 9.999999292331042 ], [ -1.420122499502332, 2.6778071104998897, 9.999999292331042 ], [ 2.840244999004664, 1.5062682934060612, 12.407933621928992 ], [ 0, 1.5062682934060612, 12.407933621928992 ], [ -1.420122499502332, 4.184075303905958, 12.407933621928992 ], [ 1.420122499502332, 4.184075303905958, 12.407933621928992 ], [ -0.00001219999913664387, 2.503823822812148, 14.477125275498713 ], [ 2.84023869900511, 2.5036575228239166, 14.47701957550619 ], [ 1.4196255995374962, 5.2860997259191045, 15.2920389178298 ], [ -1.419650199535755, 5.286103125918864, 15.29203311783021 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hg6Mo6", "chemical_formula_reduced": "HgMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTkzMg==", "lattice_vectors": [ [ 5.680489598009356, 0, 0 ], [ -2.840244799004678, 5.355614620999751, 0 ], [ 0, 0, 24.815867243857983 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Hg", "Hg", "Mo", "Mo", "Hg", "Hg", "Mo", "Mo", "Hg", "Hg" ], "system_name": "star" } ]
[ -20323.908976003993 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.9610754084829569, 1.0977822098856205, 9.999999324440672 ], [ 3.992147693983365, 1.0977822098856205, 9.999999324440672 ], [ 2.2917913143123165, 3.607002532315875, 9.999999324440672 ], [ 5.322863599812725, 3.607002532315875, 9.999999324440672 ], [ 2.6614318042681506, 1.8035012686671577, 12.407933621928992 ], [ 5.692504089768558, 1.8035012686671577, 12.407933621928992 ], [ 3.99214771009751, 4.312721591097412, 12.407933621928992 ], [ 7.023219995597918, 4.312721591097412, 12.407933621928992 ], [ 3.2772205463650708, -0.14442572339220316, 15.19254878723545 ], [ 0.2762716267065292, -0.14637123733231816, 14.676160046325183 ], [ 1.677403485299783, 2.3250144036606084, 14.531907841991629 ], [ 4.618995032394006, 2.3867785356985873, 15.192571915623722 ], [ 6.651472009253544, -0.3126908364492446, 16.44798291552141 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HHg6Mo6", "chemical_formula_reduced": "HHg6Mo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hg", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MjU0Mw==", "lattice_vectors": [ [ 6.062144571000816, 0, 0 ], [ 2.6614318116587192, 5.018440644860509, 0 ], [ 0, 0, 24.815867243857983 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hg", "Mo", "Hg", "Mo", "Mo", "Hg", "Mo", "Hg", "Hg", "Mo", "Mo", "Hg", "H" ], "system_name": "Hstar" } ]
[ -20339.99250185706 ]
[]
[]
[]
[]
759
0.375342
-20,323.908976
-16.458868
-20,339.992502
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.37045
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9385559628144025, 1.9385559628144025, 0 ], [ 1.9385559628144025, 0, 2.0583220543389276 ], [ 0, 1.9385559628144025, 2.0583220543389276 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga2Mo2", "chemical_formula_reduced": "GaMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODMzNA==", "lattice_vectors": [ [ 3.877111725628819, 0, 0 ], [ 0, 3.877111725628819, 0 ], [ 0, 0, 4.116643708677883 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Mo", "Mo" ], "system_name": "bulk" } ]
[ -15145.587642397479 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 2.7415048059922014, 0, 9.999999292331042 ], [ 1.3707524029961007, 2.473016624992278, 9.999999292331042 ], [ -1.3707524029961007, 2.473016624992278, 9.999999292331042 ], [ 2.7415048059922014, 1.5195709924646703, 12.281830230852938 ], [ 0, 1.5195709924646703, 12.281830230852938 ], [ -1.3707524029961007, 3.992587517456955, 12.281830230852938 ], [ 1.3707524029961007, 3.992587517456955, 12.281830230852938 ], [ -0.004159099705673404, 2.9437616916791085, 14.803428052407277 ], [ 2.73734440628662, 2.9437924916769287, 14.803414352408245 ], [ 4.113169608923735, 0.44704186836423243, 14.4185090796468 ], [ 1.3716685029312712, 0.4470068683667093, 14.418519179646083 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ga6Mo6", "chemical_formula_reduced": "GaMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMjA0Ng==", "lattice_vectors": [ [ 5.483009611984403, 0, 0 ], [ -2.7415048059922014, 4.946033649984527, 0 ], [ 0, 0, 24.56366026170589 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Mo", "Mo", "Ga", "Ga", "Mo", "Mo", "Ga", "Ga", "Mo", "Mo" ], "system_name": "star" } ]
[ -45432.50522046347 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 3.9871829936005767, 0.9244465764533809, 9.999999203015427 ], [ 2.4887410996406656, 3.3222464067685187, 9.999999203015427 ], [ 1.1596801936941867, 0.9244465764533809, 9.999999203015427 ], [ 5.316243899547056, 3.3222464067685187, 9.999999203015427 ], [ 3.987182855720006, 4.058923033699396, 12.281830130852946 ], [ 6.814685655626397, 4.058923033699396, 12.281830130852946 ], [ 2.658121949773528, 1.6611232033842593, 12.281830130852946 ], [ 5.485624749679918, 1.6611232033842593, 12.281830130852946 ], [ 2.9441346299591586, -0.044762822594273784, 14.483495219878662 ], [ 0.12714838031745718, -0.0720628478767356, 14.733339503807573 ], [ 1.3585246801274988, 2.3814302426975624, 14.771808480197807 ], [ 4.258991177493538, 2.325856685401531, 14.48330917471584 ], [ 3.4877057628090906, 1.203644532798207, 15.808239332454038 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HGa6Mo6", "chemical_formula_reduced": "Ga6HMo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "Mo" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4MTExNA==", "lattice_vectors": [ [ 5.65500559981278, 0, 0 ], [ 2.6581218118929577, 4.795599660630275, 0 ], [ 0, 0, 24.56366026170589 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Mo", "Mo", "Ga", "Ga", "Mo", "Ga", "Mo", "Mo", "Ga", "Ga", "Mo", "H" ], "system_name": "Hstar" } ]
[ -45449.334537693896 ]
[]
[]
[]
[]
761
-0.37045
-45,432.50522
-16.458868
-45,449.334538
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.616627
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0384469557454263, 2.0384469557454263 ], [ 2.0384469557454263, 0, 2.0384469557454263 ], [ 2.0384469557454263, 2.0384469557454263, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "InMo3", "chemical_formula_reduced": "InMo3", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg3NQ==", "lattice_vectors": [ [ 4.076893711490867, 0, 0 ], [ 0, 4.076893711490867, 0 ], [ 0, 0, 4.076893711490867 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "In" ], "system_name": "bulk" } ]
[ -7547.364452221998 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4413996979966104, 2.496577523324946, 9.999999292331042 ], [ 1.4413996979966104, 2.496577523324946, 9.999999292331042 ], [ 2.8827993959932208, 0, 9.999999292331042 ], [ 2.8827993959932208, 1.6643849822166332, 12.353795125760207 ], [ 1.4413996979966104, 4.160962505541579, 12.353795125760207 ], [ -1.4413996979966104, 4.160962505541579, 12.353795125760207 ], [ 0, 1.6643849822166332, 12.353795125760207 ], [ 0.0000020999998513895185, 3.531896950058599, 14.591463967407316 ], [ 1.6173080855481192, 0.7306339482952998, 14.59146516740723 ], [ 4.1482923064382105, 0.7306329482953706, 14.59146676740712 ], [ 2.88280209599303, 3.3287684644333724, 15.125139729640738 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "In3Mo9", "chemical_formula_reduced": "InMo3", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Mo" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDgxNQ==", "lattice_vectors": [ [ 5.765598591986456, 0, 0 ], [ -2.882799795993193, 4.99315464664992, 0 ], [ 0, 0, 24.707590251520415 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "In", "Mo", "Mo", "Mo", "In", "Mo", "Mo", "Mo", "In" ], "system_name": "star" } ]
[ -22635.727161164054 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999287977069 ], [ 4.324198693989859, 2.49657732332496, 9.999999287977069 ], [ 1.4413993979966315, 2.49657732332496, 9.999999287977069 ], [ 2.882799295993228, 0, 9.999999287977069 ], [ 2.8827991322093727, 1.6643848805522552, 12.353795125760207 ], [ 1.441399234212776, 4.160962203877215, 12.353795125760207 ], [ -1.441400061780452, 4.160962203877215, 12.353795125760207 ], [ -1.6378385570003928e-7, 1.6643848805522552, 12.353795125760207 ], [ -0.003986978510997163, 3.462415155272905, 14.57467134260652 ], [ 1.5551435918859307, 0.7619167171097302, 14.574682633975266 ], [ 4.205401207923979, 0.7636029154202132, 14.568565429950434 ], [ 2.881630371024616, 3.328101512238685, 15.080244305353466 ], [ 0.0007232209578060811, 4.99355299054132, 15.792919229791893 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HIn3Mo9", "chemical_formula_reduced": "HIn3Mo9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "In", "Mo" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzODA0NQ==", "lattice_vectors": [ [ 5.765598591986456, 0, 0 ], [ -2.882799795993193, 4.99315464664992, 0 ], [ 0, 0, 24.707590251520415 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "In", "Mo", "Mo", "Mo", "In", "Mo", "Mo", "Mo", "In", "H" ], "system_name": "Hstar" } ]
[ -22652.80265597472 ]
[]
[]
[]
[]
764
-0.616627
-22,635.727161
-16.458868
-22,652.802656
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.497556
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0419998554939984, 2.0419998554939984 ], [ 2.0419998554939984, 0, 2.0419998554939984 ], [ 2.0419998554939984, 2.0419998554939984, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo3Sn", "chemical_formula_reduced": "Mo3Sn", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUwNw==", "lattice_vectors": [ [ 4.083999710987997, 0, 0 ], [ 0, 4.083999710987997, 0 ], [ 0, 0, 4.083999710987997 ] ], "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": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sn" ], "system_name": "bulk" } ]
[ -7900.31127116882 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4439118978188301, 2.500928823017018, 9.999999292331042 ], [ 1.4439118978188301, 2.500928823017018, 9.999999292331042 ], [ 2.887823895637653, 0, 9.999999292331042 ], [ 2.887823895637653, 1.6672858820113454, 12.357897625469883 ], [ 1.4439118978188301, 4.1682147050283636, 12.357897625469883 ], [ -1.4439118978188301, 4.1682147050283636, 12.357897625469883 ], [ 0, 1.6672858820113454, 12.357897625469883 ], [ 0.000005399999617858762, 3.5370022496973124, 14.62630236494191 ], [ 1.619221285412728, 0.7324364481677426, 14.6263039649418 ], [ 4.156427305862521, 0.7324315481680892, 14.626302864941875 ], [ 2.8878232956376952, 3.3345588640236037, 15.033800536104529 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Mo9Sn3", "chemical_formula_reduced": "Mo3Sn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Sn" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg2Mg==", "lattice_vectors": [ [ 5.7756475912753205, 0, 0 ], [ -2.8878237956376602, 5.001857646034036, 0 ], [ 0, 0, 24.715795250939767 ] ], "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": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sn", "Mo", "Mo", "Mo", "Sn", "Mo", "Mo", "Mo", "Sn" ], "system_name": "star" } ]
[ -23695.3994996697 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999315117028 ], [ -1.4439118978188301, 2.500928823017018, 9.999999315117028 ], [ 1.4439118978188301, 2.500928823017018, 9.999999315117028 ], [ 2.8878237956376602, 0, 9.999999315117028 ], [ 2.887823798525484, 1.6672858803440596, 12.357897625469883 ], [ 1.4439119007066537, 4.168214703361078, 12.357897625469883 ], [ -1.4439118949310066, 4.168214703361078, 12.357897625469883 ], [ 2.887823757902197e-9, 1.6672858803440596, 12.357897625469883 ], [ -0.0028464037389368535, 3.4559159418521013, 14.59945028420618 ], [ 1.5475846796718606, 0.7703910264663707, 14.599445365762923 ], [ 4.222640979109793, 0.7705550023655806, 14.597950455602968 ], [ 2.8816120086820014, 3.330970588244277, 14.989685479127948 ], [ 0.0003038828101917801, 5.002034356662812, 15.8006668261665 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HMo9Sn3", "chemical_formula_reduced": "HMo9Sn3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mo", "Sn" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MzM4OQ==", "lattice_vectors": [ [ 5.7756475912753205, 0, 0 ], [ -2.8878237956376602, 5.001857646034036, 0 ], [ 0, 0, 24.715795250939767 ] ], "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": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Sn", "Mo", "Mo", "Mo", "Sn", "Mo", "Mo", "Mo", "Sn", "H" ], "system_name": "Hstar" } ]
[ -23712.35592317896 ]
[]
[]
[]
[]
767
-0.497556
-23,695.3995
-16.458868
-23,712.355923
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.301225
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.4681352253377193, 2.4681352253377193, 0 ], [ 2.4681352253377193, 0, 1.7055412793041296 ], [ 0, 2.4681352253377193, 1.7055412793041296 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi2Mo2", "chemical_formula_reduced": "BiMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODUzNA==", "lattice_vectors": [ [ 4.936270650675424, 0, 0 ], [ 0, 4.936270650675424, 0 ], [ 0, 0, 3.411082758608245 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Bi", "Bi" ], "system_name": "bulk" } ]
[ -8900.227384718813 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999422282773 ], [ 0.9695934313848779, 2.839093299086166, 9.999999422282773 ], [ 3.0000937876926606, 0, 9.999999422282773 ], [ 3.9696872190775383, 2.839093299086166, 9.999999422282773 ], [ 6.00018767010719, 4.29129341112656, 12.43958261968929 ], [ 5.030594238722312, 1.4522001120403936, 12.43958261968929 ], [ 3.0000938824145287, 4.29129341112656, 12.43958261968929 ], [ 2.030500451029651, 1.4522001120403936, 12.43958261968929 ], [ 4.051704385674871, 2.8977541394732778, 14.605095017123089 ], [ 3.0720428743260655, 0.051553352014820045, 15.040712382148905 ], [ 1.041629279374908, 2.8905160017055485, 15.04071957222766 ], [ 0.0817719065595406, 0.058479728947375825, 14.605105093185012 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi6Mo6", "chemical_formula_reduced": "BiMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Bi", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIxMjU2MA==", "lattice_vectors": [ [ 6.000187575385321, 0, 0 ], [ 1.9391868627697557, 5.678186598172332, 0 ], [ 0, 0, 24.87916523937858 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Bi", "Bi", "Mo", "Mo", "Bi", "Bi", "Mo", "Mo", "Bi", "Bi", "Mo" ], "system_name": "star" } ]
[ -26696.656599988353 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 6.87846733172781, 2.7737863797697315, 9.999999422282773 ], [ 7.848060763112688, 5.612879678855897, 9.999999422282773 ], [ 4.847966975420027, 5.612879678855897, 9.999999422282773 ], [ 3.8783735440351492, 2.7737863797697315, 9.999999422282773 ], [ 2.9087801994327656, 4.225986486131939, 12.43958261968929 ], [ 1.9391867680478874, 1.3868931870457724, 12.43958261968929 ], [ 4.939280555740548, 1.3868931870457724, 12.43958261968929 ], [ 5.9088739871254266, 4.225986486131939, 12.43958261968929 ], [ 2.888194064320686, -0.1025397200632528, 14.591617152300465 ], [ 3.8620934424247295, 2.7654382416948593, 15.034315177511738 ], [ 6.842486514550563, 2.778523446686563, 14.665125109037568 ], [ -0.08391662108102979, -0.04972619106214057, 15.032676536172412 ], [ 0.7879243696718073, 2.748569961916683, 16.386098223999056 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HBi6Mo6", "chemical_formula_reduced": "Bi6HMo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "H", "Mo" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4OTk5NA==", "lattice_vectors": [ [ 6.000187575385321, 0, 0 ], [ 1.9391868627697557, 5.678186598172332, 0 ], [ 0, 0, 24.87916523937858 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Bi", "Mo", "Bi", "Mo", "Bi", "Mo", "Bi", "Mo", "Bi", "Mo", "Bi", "H" ], "system_name": "Hstar" } ]
[ -26713.416692682735 ]
[]
[]
[]
[]
770
-0.301225
-26,696.6566
-16.458868
-26,713.416693
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.79731
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.115225750312029, 2.115225750312029 ], [ 2.115225750312029, 0, 2.115225750312029 ], [ 2.115225750312029, 2.115225750312029, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "W3Y", "chemical_formula_reduced": "W3Y", "dimension_types": [ 1, 1, 1 ], "elements": [ "W", "Y" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzI1Mg==", "lattice_vectors": [ [ 4.230451700624044, 0, 0 ], [ 0, 4.230451700624044, 0 ], [ 0, 0, 4.230451700624044 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Y" ], "system_name": "bulk" } ]
[ -7822.329483080134 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4956904941546192, 2.5906119166704236, 9.999999292331042 ], [ 1.4956904941546192, 2.5906119166704236, 9.999999292331042 ], [ 2.9913809883092384, 0, 9.999999292331042 ], [ 2.9913809883092384, 1.7270745777802847, 12.44245161948626 ], [ 1.4956904941546192, 4.317686494450708, 12.44245161948626 ], [ -1.4956904941546192, 4.317686494450708, 12.44245161948626 ], [ 0, 1.7270745777802847, 12.44245161948626 ], [ 3.9999997169324166e-7, 3.6536781414405213, 14.588889767589485 ], [ 1.6685024819252505, 0.7637533459515428, 14.58887866759027 ], [ 4.314262894692986, 0.7637592459511252, 14.588889667589493 ], [ 2.99137418830972, 3.4541359555615037, 15.507329402594358 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "W9Y3", "chemical_formula_reduced": "W3Y", "dimension_types": [ 1, 1, 0 ], "elements": [ "W", "Y" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTQwNg==", "lattice_vectors": [ [ 5.982761576618505, 0, 0 ], [ -2.9913807883092525, 5.181223633340862, 0 ], [ 0, 0, 24.88490323897252 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Y", "W", "W", "W", "Y", "W", "W", "W", "Y" ], "system_name": "star" } ]
[ -23460.204963357293 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999287322527 ], [ -1.4956903941546262, 2.590611816670431, 9.999999287322527 ], [ 1.4956903941546262, 2.590611816670431, 9.999999287322527 ], [ 2.9913807883092525, 0, 9.999999287322527 ], [ 2.9913807913006334, 1.7270745427198795, 12.44245161948626 ], [ 1.495690397146007, 4.3176863593903105, 12.44245161948626 ], [ -1.4956903911632455, 4.3176863593903105, 12.44245161948626 ], [ 2.9913806987025282e-9, 1.7270745427198795, 12.44245161948626 ], [ 0.03743467464206329, 3.554120562290007, 14.664463873186524 ], [ 1.8503367562555961, 0.6588261593084346, 14.568595455350769 ], [ 4.419221595794588, 0.7812104800897635, 14.664461782854653 ], [ 3.0006929537118783, 3.4487944203452914, 15.448876809635346 ], [ -0.979633178037457, 2.292714809528247, 15.741448318397106 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HW9Y3", "chemical_formula_reduced": "HW9Y3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "W", "Y" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1NjkzMw==", "lattice_vectors": [ [ 5.982761576618505, 0, 0 ], [ -2.9913807883092525, 5.181223633340862, 0 ], [ 0, 0, 24.88490323897252 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Y", "W", "W", "W", "Y", "W", "W", "W", "Y", "H" ], "system_name": "Hstar" } ]
[ -23477.46114066837 ]
[]
[]
[]
[]
771
-0.79731
-23,460.204963
-16.458868
-23,477.461141
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.49294
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.115225750312029, 2.115225750312029 ], [ 2.115225750312029, 0, 2.115225750312029 ], [ 2.115225750312029, 2.115225750312029, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "W3Y", "chemical_formula_reduced": "W3Y", "dimension_types": [ 1, 1, 1 ], "elements": [ "W", "Y" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzI1Mg==", "lattice_vectors": [ [ 4.230451700624044, 0, 0 ], [ 0, 4.230451700624044, 0 ], [ 0, 0, 4.230451700624044 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Y" ], "system_name": "bulk" } ]
[ -7822.329483080134 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4956904941546192, 2.5906119166704236, 9.999999292331042 ], [ 1.4956904941546192, 2.5906119166704236, 9.999999292331042 ], [ 2.9913809883092384, 0, 9.999999292331042 ], [ 2.9913809883092384, 1.7270745777802847, 12.44245161948626 ], [ 1.4956904941546192, 4.317686494450708, 12.44245161948626 ], [ -1.4956904941546192, 4.317686494450708, 12.44245161948626 ], [ 0, 1.7270745777802847, 12.44245161948626 ], [ 3.9999997169324166e-7, 3.6536781414405213, 14.588889767589485 ], [ 1.6685024819252505, 0.7637533459515428, 14.58887866759027 ], [ 4.314262894692986, 0.7637592459511252, 14.588889667589493 ], [ 2.99137418830972, 3.4541359555615037, 15.507329402594358 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "W9Y3", "chemical_formula_reduced": "W3Y", "dimension_types": [ 1, 1, 0 ], "elements": [ "W", "Y" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTQwNg==", "lattice_vectors": [ [ 5.982761576618505, 0, 0 ], [ -2.9913807883092525, 5.181223633340862, 0 ], [ 0, 0, 24.88490323897252 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Y", "W", "W", "W", "Y", "W", "W", "W", "Y" ], "system_name": "star" } ]
[ -23460.204963357293 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999287322527 ], [ -1.4956903941546262, 2.590611816670431, 9.999999287322527 ], [ 1.4956903941546262, 2.590611816670431, 9.999999287322527 ], [ 2.9913807883092525, 0, 9.999999287322527 ], [ 2.9913807913006334, 1.7270745427198795, 12.44245161948626 ], [ 1.495690397146007, 4.3176863593903105, 12.44245161948626 ], [ -1.4956903911632455, 4.3176863593903105, 12.44245161948626 ], [ 2.9913806987025282e-9, 1.7270745427198795, 12.44245161948626 ], [ -0.0060943670024493635, 3.5536213306680398, 14.640425728550063 ], [ 1.578772657168956, 0.8086596961850676, 14.640517703152437 ], [ 4.2170642257069275, 0.7077459309175179, 14.524448591838897 ], [ 2.9034711516425995, 3.4034842984358606, 15.503114003712557 ], [ -1.1549952995845503, 4.514461217631635, 15.856823787917762 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HW9Y3", "chemical_formula_reduced": "HW9Y3", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "W", "Y" ], "elements_ratios": [ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM1NjkzNw==", "lattice_vectors": [ [ 5.982761576618505, 0, 0 ], [ -2.9913807883092525, 5.181223633340862, 0 ], [ 0, 0, 24.88490323897252 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Y", "W", "W", "W", "Y", "W", "W", "W", "Y", "H" ], "system_name": "Hstar" } ]
[ -23477.15677086345 ]
[]
[]
[]
[]
772
-0.49294
-23,460.204963
-16.458868
-23,477.156771
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.842055
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.058003254361488, 2.058003254361488 ], [ 2.058003254361488, 0, 2.058003254361488 ], [ 2.058003254361488, 2.058003254361488, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "ScW3", "chemical_formula_reduced": "ScW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Sc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQyOA==", "lattice_vectors": [ [ 4.116006708722962, 0, 0 ], [ 0, 4.116006708722962, 0 ], [ 0, 0, 4.116006708722962 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Sc" ], "system_name": "bulk" } ]
[ -7839.012169455634 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4552279970180246, 2.52052892162998, 9.999999292331042 ], [ 1.4552279970180246, 2.52052892162998, 9.999999292331042 ], [ 2.910456094036042, 0, 9.999999292331042 ], [ 2.910456094036042, 1.6803525810866555, 12.376376724162176 ], [ 1.4552279970180246, 4.200881502716636, 12.376376724162176 ], [ -1.4552279970180246, 4.200881502716636, 12.376376724162176 ], [ 0, 1.6803525810866555, 12.376376724162176 ], [ 0.000010599999249870905, 3.4724303542668657, 14.56058776959233 ], [ 1.551986390170733, 0.7843260444956767, 14.5605966695917 ], [ 4.268940897900284, 0.7843202444960871, 14.560595469591785 ], [ 2.9104688940351364, 3.36071436217266, 15.273301719155771 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Sc3W9", "chemical_formula_reduced": "ScW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Sc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTcxMA==", "lattice_vectors": [ [ 5.820912588072057, 0, 0 ], [ -2.9104557940360634, 5.041057643259974, 0 ], [ 0, 0, 24.752753248324368 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Sc", "W", "W", "W", "Sc", "W", "W", "W", "Sc" ], "system_name": "star" } ]
[ -23508.562613494236 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999216993453 ], [ -1.4552278970180317, 2.520528821629987, 9.999999216993453 ], [ 1.4552283970179967, 2.520528821629987, 9.999999216993453 ], [ 2.9104562940360283, 0, 9.999999216993453 ], [ 2.9104564636131394, 1.680352546072972, 12.376376624162184 ], [ 1.4552285665951077, 4.200881367702959, 12.376376624162184 ], [ -1.4552277274409207, 4.200881367702959, 12.376376624162184 ], [ 1.6957711101994732e-7, 1.680352546072972, 12.376376624162184 ], [ 0.059210940922236555, 3.443879624487358, 14.619171837985814 ], [ 1.6302603725867562, 0.7390899882650681, 14.526203739395783 ], [ 4.3232342469857095, 0.7472684287895331, 14.619173298398255 ], [ 2.938055795954332, 3.344738409122833, 15.213562573057203 ], [ -1.0683067515978149, 2.2971118640107746, 15.734636346084146 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HSc3W9", "chemical_formula_reduced": "HSc3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Sc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwNzExNA==", "lattice_vectors": [ [ 5.820912588072057, 0, 0 ], [ -2.9104557940360634, 5.041057643259974, 0 ], [ 0, 0, 24.752753248324368 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Sc", "W", "W", "W", "Sc", "W", "W", "W", "Sc", "H" ], "system_name": "Hstar" } ]
[ -23525.863535708315 ]
[]
[]
[]
[]
773
-0.842055
-23,508.562613
-16.458868
-23,525.863536
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.053665
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0248600567069293, 2.0248600567069293 ], [ 2.0248600567069293, 0, 2.0248600567069293 ], [ 2.0248600567069293, 2.0248600567069293, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "TiW3", "chemical_formula_reduced": "TiW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc3Mg==", "lattice_vectors": [ [ 4.049719713413887, 0, 0 ], [ 0, 4.049719713413887, 0 ], [ 0, 0, 4.049719713413887 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ti" ], "system_name": "bulk" } ]
[ -8180.9949615606265 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4317922986764964, 2.4799370245025427, 9.999999292331042 ], [ 1.4317922986764964, 2.4799370245025427, 9.999999292331042 ], [ 2.8635845973529928, 0, 9.999999292331042 ], [ 2.8635845973529928, 1.6532912830017, 12.338106326870454 ], [ 1.4317922986764964, 4.133228307504242, 12.338106326870454 ], [ -1.4317922986764964, 4.133228307504242, 12.338106326870454 ], [ 0, 1.6532912830017, 12.338106326870454 ], [ 6.99999950463173e-7, 3.3519133627954796, 14.586134267784484 ], [ 1.471053595898096, 0.8039804431047958, 14.586134467784468 ], [ 4.256121998807437, 0.8039806431047816, 14.586135067784426 ], [ 2.8635826973531273, 3.3065805660035408, 14.94987314204381 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ti3W9", "chemical_formula_reduced": "TiW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM2NQ==", "lattice_vectors": [ [ 5.727169594705957, 0, 0 ], [ -2.8635847973529787, 4.959873649005114, 0 ], [ 0, 0, 24.676212253740935 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ti", "W", "W", "W", "Ti", "W", "W", "W", "Ti" ], "system_name": "star" } ]
[ -24533.245889307203 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999916129211 ], [ -1.4317923986764893, 2.479936824502557, 9.99999916129211 ], [ 1.4317923986764893, 2.479936824502557, 9.99999916129211 ], [ 2.8635847973529787, 0, 9.99999916129211 ], [ 2.8635848002165636, 1.6532912146817467, 12.338106126870468 ], [ 1.4317924015400743, 4.133228039184304, 12.338106126870468 ], [ -1.4317923958129044, 4.133228039184304, 12.338106126870468 ], [ 2.863584702694766e-9, 1.6532912146817467, 12.338106126870468 ], [ 0.37837502937464196, 3.505483143559434, 14.604873323832043 ], [ 1.792395253358033, 1.056262647929462, 14.6050019115741 ], [ 4.630886863760849, 1.0214241680671892, 14.539084814628714 ], [ 3.198537973196351, 3.5009442639857564, 14.793652047778194 ], [ -0.9471965885829481, 4.413802377734079, 15.697341134379526 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTi3W9", "chemical_formula_reduced": "HTi3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwNTEzMQ==", "lattice_vectors": [ [ 5.727169594705957, 0, 0 ], [ -2.8635847973529787, 4.959873649005114, 0 ], [ 0, 0, 24.676212253740935 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ti", "W", "W", "W", "Ti", "W", "W", "W", "Ti", "H" ], "system_name": "Hstar" } ]
[ -24550.758421528197 ]
[]
[]
[]
[]
774
-1.053665
-24,533.245889
-16.458868
-24,550.758422
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.620225
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.4681352253377193, 2.4681352253377193, 0 ], [ 2.4681352253377193, 0, 1.7055412793041296 ], [ 0, 2.4681352253377193, 1.7055412793041296 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi2Mo2", "chemical_formula_reduced": "BiMo", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODUzNA==", "lattice_vectors": [ [ 4.936270650675424, 0, 0 ], [ 0, 4.936270650675424, 0 ], [ 0, 0, 3.411082758608245 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Bi", "Bi" ], "system_name": "bulk" } ]
[ -8900.227384718813 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999422282773 ], [ 0.9695934313848779, 2.839093299086166, 9.999999422282773 ], [ 3.0000937876926606, 0, 9.999999422282773 ], [ 3.9696872190775383, 2.839093299086166, 9.999999422282773 ], [ 6.00018767010719, 4.29129341112656, 12.43958261968929 ], [ 5.030594238722312, 1.4522001120403936, 12.43958261968929 ], [ 3.0000938824145287, 4.29129341112656, 12.43958261968929 ], [ 2.030500451029651, 1.4522001120403936, 12.43958261968929 ], [ 4.051704385674871, 2.8977541394732778, 14.605095017123089 ], [ 3.0720428743260655, 0.051553352014820045, 15.040712382148905 ], [ 1.041629279374908, 2.8905160017055485, 15.04071957222766 ], [ 0.0817719065595406, 0.058479728947375825, 14.605105093185012 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi6Mo6", "chemical_formula_reduced": "BiMo", "dimension_types": [ 1, 1, 0 ], "elements": [ "Bi", "Mo" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIxMjU2MA==", "lattice_vectors": [ [ 6.000187575385321, 0, 0 ], [ 1.9391868627697557, 5.678186598172332, 0 ], [ 0, 0, 24.87916523937858 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Bi", "Bi", "Mo", "Mo", "Bi", "Bi", "Mo", "Mo", "Bi", "Bi", "Mo" ], "system_name": "star" } ]
[ -26696.656599988353 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 6.87846733172781, 2.7737863797697315, 9.999999422282773 ], [ 7.848060763112688, 5.612879678855897, 9.999999422282773 ], [ 4.847966975420027, 5.612879678855897, 9.999999422282773 ], [ 3.8783735440351492, 2.7737863797697315, 9.999999422282773 ], [ 2.9087801994327656, 4.225986486131939, 12.43958261968929 ], [ 1.9391867680478874, 1.3868931870457724, 12.43958261968929 ], [ 4.939280555740548, 1.3868931870457724, 12.43958261968929 ], [ 5.9088739871254266, 4.225986486131939, 12.43958261968929 ], [ 2.6806830956832233, 0.38187450411185087, 14.85347994492354 ], [ 4.171405341355138, 2.983395564863996, 15.04852528592569 ], [ 7.227970898660161, 2.4133880152168468, 14.853493976772738 ], [ -0.2698197819044513, -0.1932177821393494, 15.036402589233655 ], [ 1.9504108102683917, 1.3948632998478714, 16.262628275936546 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HBi6Mo6", "chemical_formula_reduced": "Bi6HMo6", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "H", "Mo" ], "elements_ratios": [ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI3NDg0Ng==", "lattice_vectors": [ [ 6.000187575385321, 0, 0 ], [ 1.9391868627697557, 5.678186598172332, 0 ], [ 0, 0, 24.87916523937858 ] ], "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": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Bi", "Mo", "Bi", "Mo", "Bi", "Mo", "Bi", "Mo", "Bi", "Mo", "Bi", "H" ], "system_name": "Hstar" } ]
[ -26713.73569268819 ]
[]
[]
[]
[]
776
-0.620225
-26,696.6566
-16.458868
-26,713.735693
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.298234
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.1492702479028054, 2.1492702479028054 ], [ 2.1492702479028054, 0, 2.1492702479028054 ], [ 2.1492702479028054, 2.1492702479028054, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "LaW3", "chemical_formula_reduced": "LaW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "La", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA5OA==", "lattice_vectors": [ [ 4.298540695805597, 0, 0 ], [ 0, 4.298540695805597, 0 ], [ 0, 0, 4.298540695805597 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "La" ], "system_name": "bulk" } ]
[ -7960.929527730859 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.5197635924510406, 2.632307713719741, 9.999999292331042 ], [ 1.5197635924510406, 2.632307713719741, 9.999999292331042 ], [ 3.0395270849020886, 0, 9.999999292331042 ], [ 3.0395270849020886, 1.7548717758131631, 12.481762816704329 ], [ 1.5197635924510406, 4.387179489532905, 12.481762816704329 ], [ -1.5197635924510406, 4.387179489532905, 12.481762816704329 ], [ 0, 1.7548717758131631, 12.481762816704329 ], [ 5.999999575398625e-7, 3.7360715356097964, 14.5260211720385 ], [ 1.715813078577226, 0.7642556459159965, 14.526033872037603 ], [ 4.363257691225776, 0.7642743459146732, 14.526033372037638 ], [ 3.0395270849020886, 3.5097430516263612, 15.69180658953948 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "La3W9", "chemical_formula_reduced": "LaW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "La", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTA4Mw==", "lattice_vectors": [ [ 6.079054569804149, 0, 0 ], [ -3.0395267849021095, 5.264615627439468, 0 ], [ 0, 0, 24.963525233408685 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "La", "W", "W", "W", "La", "W", "W", "W", "La" ], "system_name": "star" } ]
[ -23879.219782034826 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999151962758 ], [ -1.5197633924510547, 2.632307813719734, 9.999999151962758 ], [ 1.5197638924510197, 2.632307813719734, 9.999999151962758 ], [ 3.0395272849020745, 0, 9.999999151962758 ], [ 3.039527454608257, 1.7548718740582843, 12.481762616704343 ], [ 1.519764062157202, 4.387179687778018, 12.481762616704343 ], [ -1.519763222744873, 4.387179687778018, 12.481762616704343 ], [ 1.6970618199607657e-7, 1.7548718740582843, 12.481762616704343 ], [ -0.11786234425929432, 3.6590329799254326, 14.556321706890222 ], [ 1.5904480984204334, 0.701113775267263, 14.557224063436832 ], [ 4.287285528872764, 0.7207271218457514, 14.462017821412308 ], [ 2.844351293090331, 3.3974255322529485, 15.693047411469196 ], [ -1.1036243096590175, 4.627203632824219, 15.890220916838365 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HLa3W9", "chemical_formula_reduced": "HLa3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "La", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwNTM4NA==", "lattice_vectors": [ [ 6.079054569804149, 0, 0 ], [ -3.0395267849021095, 5.264615627439468, 0 ], [ 0, 0, 24.963525233408685 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "La", "W", "W", "W", "La", "W", "W", "W", "La", "H" ], "system_name": "Hstar" } ]
[ -23895.976883653897 ]
[]
[]
[]
[]
778
-0.298234
-23,879.219782
-16.458868
-23,895.976884
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.823741
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0437293553716076, 2.0437293553716076 ], [ 2.0437293553716076, 0, 2.0437293553716076 ], [ 2.0437293553716076, 2.0437293553716076, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NbW3", "chemical_formula_reduced": "NbW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Nb", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg0OQ==", "lattice_vectors": [ [ 4.087458710743215, 0, 0 ], [ 0, 4.087458710743215, 0 ], [ 0, 0, 4.087458710743215 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Nb" ], "system_name": "bulk" } ]
[ -8162.427614330428 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4451348977322822, 2.5030471228671125, 9.999999292331042 ], [ 1.4451348977322822, 2.5030471228671125, 9.999999292331042 ], [ 2.8902697954645644, 0, 9.999999292331042 ], [ 2.8902697954645644, 1.6686980819114083, 12.359894725328555 ], [ 1.4451348977322822, 4.171745204778521, 12.359894725328555 ], [ -1.4451348977322822, 4.171745204778521, 12.359894725328555 ], [ 0, 1.6686980819114083, 12.359894725328555 ], [ -2.9999997876993126e-7, 3.383347160571007, 14.672347661683428 ], [ 1.4849283949162198, 0.8113674425820407, 14.672344961683619 ], [ 4.295605196013333, 0.8113771425813543, 14.672348061683401 ], [ 2.890262095465109, 3.3373999638225476, 14.904975445221082 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Nb3W9", "chemical_formula_reduced": "NbW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Nb", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDUwMw==", "lattice_vectors": [ [ 5.780539590929129, 0, 0 ], [ -2.8902697954645644, 5.006094645734197, 0 ], [ 0, 0, 24.719789250657126 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Nb", "W", "W", "W", "Nb", "W", "W", "W", "Nb" ], "system_name": "star" } ]
[ -24477.007614099646 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999204611399 ], [ -1.4451348977322822, 2.5030473228670984, 9.999999204611399 ], [ 1.4451348977322822, 2.5030473228670984, 9.999999204611399 ], [ 2.8902697954645644, 0, 9.999999204611399 ], [ 2.890269798354834, 1.6686982135760342, 12.359894625328563 ], [ 1.445134900622552, 4.171745536443132, 12.359894625328563 ], [ -1.4451348948420124, 4.171745536443132, 12.359894625328563 ], [ 2.8902696902477487e-9, 1.6686982135760342, 12.359894625328563 ], [ -0.02888153250893355, 3.302471022386816, 14.765596656000028 ], [ 1.735104402929849, 0.666867129163725, 14.605490387871066 ], [ 4.351147041873979, 0.8767295851966495, 14.765614281209764 ], [ 2.698130587405431, 3.448273268626903, 14.769538473593938 ], [ -0.7969144888936915, 2.1287430979973783, 16.02355602898772 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HNb3W9", "chemical_formula_reduced": "HNb3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Nb", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzOTI5Mw==", "lattice_vectors": [ [ 5.780539590929129, 0, 0 ], [ -2.8902697954645644, 5.006094645734197, 0 ], [ 0, 0, 24.719789250657126 ] ], "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": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Nb", "W", "W", "W", "Nb", "W", "W", "W", "Nb", "H" ], "system_name": "Hstar" } ]
[ -24494.29022278027 ]
[]
[]
[]
[]
782
-0.823741
-24,477.007614
-16.458868
-24,494.290223
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.301159
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9983969585796406, 1.9983969585796406 ], [ 1.9983969585796406, 0, 1.9983969585796406 ], [ 1.9983969585796406, 1.9983969585796406, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "VW3", "chemical_formula_reduced": "VW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "V", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUyMg==", "lattice_vectors": [ [ 3.9967937171592953, 0, 0 ], [ 0, 3.9967937171592953, 0 ], [ 0, 0, 3.9967937171592953 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "V" ], "system_name": "bulk" } ]
[ -8532.95745468335 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4130801000007007, 2.4475265267961333, 9.999999292331042 ], [ 1.4130801000007007, 2.4475265267961333, 9.999999292331042 ], [ 2.8261601000014087, 0, 9.999999292331042 ], [ 2.8261601000014087, 1.63168428453076, 12.307549429032871 ], [ 1.4130801000007007, 4.0792108113268934, 12.307549429032871 ], [ -1.4130801000007007, 4.0792108113268934, 12.307549429032871 ], [ 0, 1.63168428453076, 12.307549429032871 ], [ -0.000026999998089293814, 3.2672948687836683, 14.59344636726703 ], [ 1.4164841997598032, 0.8138731424047201, 14.593432667267999 ], [ 4.235824000243863, 0.8138958424031136, 14.593453567266518 ], [ 2.8261380000029726, 3.2633695690614495, 14.732911957397482 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "V3W9", "chemical_formula_reduced": "VW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "V", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg5MA==", "lattice_vectors": [ [ 5.652320600002788, 0, 0 ], [ -2.8261598000014296, 4.895052653592295, 0 ], [ 0, 0, 24.61509925806571 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "V", "W", "W", "W", "V", "W", "W", "W", "V" ], "system_name": "star" } ]
[ -25588.63395597038 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999493789616 ], [ -1.4130799000007148, 2.4475263267961473, 9.999999493789616 ], [ 1.4130804000006794, 2.4475263267961473, 9.999999493789616 ], [ 2.826160300001394, 0, 9.999999493789616 ], [ 2.826160469494209, 1.631684216232414, 12.307549629032856 ], [ 1.413080569493494, 4.0792105430285615, 12.307549629032856 ], [ -1.4130797305079001, 4.0792105430285615, 12.307549629032856 ], [ 1.69492814894312e-7, 1.631684216232414, 12.307549629032856 ], [ -0.37564334198486793, 3.505885382011336, 14.590945016604355 ], [ 1.0004008516435772, 1.053928533268317, 14.467115929050241 ], [ 3.8412712022879383, 1.0196799204584042, 14.590973496274195 ], [ 2.384321440098093, 3.518297727864629, 14.618156565762359 ], [ -1.8351199112380572, 2.691003876580344, 15.62576435556072 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HV3W9", "chemical_formula_reduced": "HV3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "V", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI4ODE1NQ==", "lattice_vectors": [ [ 5.652320600002788, 0, 0 ], [ -2.8261598000014296, 4.895052653592295, 0 ], [ 0, 0, 24.61509925806571 ] ], "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": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "V", "W", "W", "W", "V", "W", "W", "W", "V", "H" ], "system_name": "Hstar" } ]
[ -25606.39398280259 ]
[]
[]
[]
[]
783
-1.301159
-25,588.633956
-16.458868
-25,606.393983
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.095249
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9790401599494614, 1.9790401599494614 ], [ 1.9790401599494614, 0, 1.9790401599494614 ], [ 1.9790401599494614, 1.9790401599494614, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CrW3", "chemical_formula_reduced": "CrW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkzMg==", "lattice_vectors": [ [ 3.958080719898894, 0, 0 ], [ 0, 3.958080719898894, 0 ], [ 0, 0, 3.958080719898894 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Cr" ], "system_name": "bulk" } ]
[ -8947.880451581783 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3993927009693155, 2.423819328473818, 9.999999292331042 ], [ 1.3993927009693155, 2.423819328473818, 9.999999292331042 ], [ 2.798785501938624, 0, 9.999999292331042 ], [ 2.798785501938624, 1.6158795856492096, 12.285198030614609 ], [ 1.3993927009693155, 4.039698814123034, 12.285198030614609 ], [ -1.3993927009693155, 4.039698814123034, 12.285198030614609 ], [ 0, 1.6158795856492096, 12.285198030614609 ], [ 0, 3.2131869726127165, 14.56142246953326 ], [ 1.3833084021075517, 0.817225742167467, 14.561421669533317 ], [ 4.214262101769732, 0.8172254421674883, 14.561421869533303 ], [ 2.79878570193861, 3.2317589712984334, 14.573245968696549 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3W9", "chemical_formula_reduced": "CrW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkxOQ==", "lattice_vectors": [ [ 5.597570603877276, 0, 0 ], [ -2.798785801938603, 4.847638656947636, 0 ], [ 0, 0, 24.570396261229206 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Cr", "W", "W", "W", "Cr", "W", "W", "W", "Cr" ], "system_name": "star" } ]
[ -26833.3146420515 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999359560203 ], [ -1.3993929009693016, 2.423819328473818, 9.999999359560203 ], [ 1.3993924009693366, 2.423819328473818, 9.999999359560203 ], [ 2.798785301938638, 0, 9.999999359560203 ], [ 2.7987851380707687, 1.615879550699999, 12.285198130614603 ], [ 1.399392237101467, 4.039698879173817, 12.285198130614603 ], [ -1.399393064837171, 4.039698879173817, 12.285198130614603 ], [ -1.6386786960698174e-7, 1.615879550699999, 12.285198130614603 ], [ -0.37243929371813556, 3.466790894238917, 14.584794195632629 ], [ 1.0416113385839485, 1.0146700575199146, 14.4404241001112 ], [ 3.808580544740107, 1.0132646252728537, 14.584807832202554 ], [ 2.402247482209158, 3.4608692709328004, 14.4390374697982 ], [ -0.3851862046182791, 1.8384429987695095, 15.720611992084153 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr3W9", "chemical_formula_reduced": "Cr3HW9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "W" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMzE3Nw==", "lattice_vectors": [ [ 5.597570603877276, 0, 0 ], [ -2.798785801938603, 4.847638656947636, 0 ], [ 0, 0, 24.570396261229206 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Cr", "W", "W", "W", "Cr", "W", "W", "W", "Cr", "H" ], "system_name": "Hstar" } ]
[ -26850.868758709315 ]
[]
[]
[]
[]
784
-1.095249
-26,833.314642
-16.458868
-26,850.868759
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.803874
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0045658581430867, 2.0045658581430867 ], [ 2.0045658581430867, 0, 2.0045658581430867 ], [ 2.0045658581430867, 2.0045658581430867, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "ReW3", "chemical_formula_reduced": "ReW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Re", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzA3OA==", "lattice_vectors": [ [ 4.0091317162861735, 0, 0 ], [ 0, 4.0091317162861735, 0 ], [ 0, 0, 4.0091317162861735 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Re" ], "system_name": "bulk" } ]
[ -9164.758111112149 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4174420996920156, 2.4550817262614753, 9.999999292331042 ], [ 1.4174420996920156, 2.4550817262614753, 9.999999292331042 ], [ 2.8348841993840312, 0, 9.999999292331042 ], [ 2.8348841993840312, 1.6367211841743143, 12.31467252852879 ], [ 1.4174420996920156, 4.091802810435796, 12.31467252852879 ], [ -1.4174420996920156, 4.091802810435796, 12.31467252852879 ], [ 0, 1.6367211841743143, 12.31467252852879 ], [ 0.00000459999967447228, 3.2615304691915967, 14.601662066685629 ], [ 1.4071225004223016, 0.8243293416647672, 14.601656866685996 ], [ 4.2626478983456195, 0.8243147416658004, 14.601663366685537 ], [ 2.834887199383819, 3.2734479683482323, 14.575892268509278 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Re3W9", "chemical_formula_reduced": "ReW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTA0NQ==", "lattice_vectors": [ [ 5.669768598768048, 0, 0 ], [ -2.8348837993840594, 4.910163652522936, 0 ], [ 0, 0, 24.629345257057565 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Re", "W", "W", "W", "Re", "W", "W", "W", "Re" ], "system_name": "star" } ]
[ -27483.412540888312 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999372466934 ], [ -1.4174418996920297, 2.455081826261468, 9.999999372466934 ], [ 1.4174423996919943, 2.455081826261468, 9.999999372466934 ], [ 2.834884299384024, 0, 9.999999372466934 ], [ 2.834884468885563, 1.6367212158709241, 12.314672628528783 ], [ 1.417442569193533, 4.091803042132392, 12.314672628528783 ], [ -1.417441730190491, 4.091803042132392, 12.314672628528783 ], [ 1.695015389158172e-7, 1.6367212158709241, 12.314672628528783 ], [ 0.29806184309204387, 3.467179012524579, 14.625378072440373 ], [ 1.734233202049606, 0.9797321273369977, 14.62538578142544 ], [ 4.648445488820201, 1.047079524451419, 14.528683065926403 ], [ 3.004160908101554, 3.371206618317844, 14.560700007922659 ], [ -0.6381715739583704, 4.541779547603169, 15.854742728088656 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HRe3W9", "chemical_formula_reduced": "HRe3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Re", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjM0MzIzOQ==", "lattice_vectors": [ [ 5.669768598768048, 0, 0 ], [ -2.8348837993840594, 4.910163652522936, 0 ], [ 0, 0, 24.629345257057565 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Re", "W", "W", "W", "Re", "W", "W", "W", "Re", "H" ], "system_name": "Hstar" } ]
[ -27500.675282129403 ]
[]
[]
[]
[]
786
-0.803874
-27,483.412541
-16.458868
-27,500.675282
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.82673
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0445569553130407, 2.0445569553130407 ], [ 2.0445569553130407, 0, 2.0445569553130407 ], [ 2.0445569553130407, 2.0445569553130407, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "TaW3", "chemical_formula_reduced": "TaW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ta", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEyMw==", "lattice_vectors": [ [ 4.089113710626096, 0, 0 ], [ 0, 4.089113710626096, 0 ], [ 0, 0, 4.089113710626096 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ta" ], "system_name": "bulk" } ]
[ -8498.435064774942 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4457200976908693, 2.5040606227953903, 9.999999292331042 ], [ 1.4457200976908693, 2.5040606227953903, 9.999999292331042 ], [ 2.8914401953817386, 0, 9.999999292331042 ], [ 2.8914401953817386, 1.6693737818635912, 12.360850325260932 ], [ 1.4457200976908693, 4.173434404658981, 12.360850325260932 ], [ -1.4457200976908693, 4.173434404658981, 12.360850325260932 ], [ 0, 1.6693737818635912, 12.360850325260932 ], [ 3.9999997169324166e-7, 3.379011560877824, 14.69884645980819 ], [ 1.480585495223553, 0.8145562423563792, 14.698847459808121 ], [ 4.302292495540094, 0.8145484423569312, 14.698845259808275 ], [ 2.89144059538171, 3.3387462637272742, 14.860256448385705 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ta3W9", "chemical_formula_reduced": "TaW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ta", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTEzMQ==", "lattice_vectors": [ [ 5.782880590763463, 0, 0 ], [ -2.8914397953817668, 5.0081216455907525, 0 ], [ 0, 0, 24.72170025052189 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ta", "W", "W", "W", "Ta", "W", "W", "W", "Ta" ], "system_name": "star" } ]
[ -25484.489755516708 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999914760643 ], [ -1.4457198976908834, 2.5040608227953762, 9.99999914760643 ], [ 1.445720397690848, 2.5040608227953762, 9.99999914760643 ], [ 2.8914402953817313, 0, 9.99999914760643 ], [ 2.8914404649398264, 1.6693738801942104, 12.360850125260946 ], [ 1.445720567248943, 4.173434702989587, 12.360850125260946 ], [ -1.4457197281327883, 4.173434702989587, 12.360850125260946 ], [ 1.6955809489793694e-7, 1.6693738801942104, 12.360850125260946 ], [ -0.038809951664516396, 3.3105969884236357, 14.770735754824564 ], [ 1.7062337617886023, 0.6842742991766345, 14.62384213132299 ], [ 4.342132591178486, 0.8823729747988532, 14.770737658395484 ], [ 2.7164364635882015, 3.4397843709497167, 14.761639108556981 ], [ -0.7493989978880315, 2.10203949183243, 16.02135744848007 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTa3W9", "chemical_formula_reduced": "HTa3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ta", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwNDY0Mw==", "lattice_vectors": [ [ 5.782880590763463, 0, 0 ], [ -2.8914397953817668, 5.0081216455907525, 0 ], [ 0, 0, 24.72170025052189 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ta", "W", "W", "W", "Ta", "W", "W", "W", "Ta", "H" ], "system_name": "Hstar" } ]
[ -25501.775353367848 ]
[]
[]
[]
[]
789
-0.82673
-25,484.489756
-16.458868
-25,501.775353
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.261292
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0437293553716076, 2.0437293553716076 ], [ 2.0437293553716076, 0, 2.0437293553716076 ], [ 2.0437293553716076, 2.0437293553716076, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "NbW3", "chemical_formula_reduced": "NbW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Nb", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzg0OQ==", "lattice_vectors": [ [ 4.087458710743215, 0, 0 ], [ 0, 4.087458710743215, 0 ], [ 0, 0, 4.087458710743215 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Nb" ], "system_name": "bulk" } ]
[ -8162.427614330428 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4451348977322822, 2.5030471228671125, 9.999999292331042 ], [ 1.4451348977322822, 2.5030471228671125, 9.999999292331042 ], [ 2.8902697954645644, 0, 9.999999292331042 ], [ 2.8902697954645644, 1.6686980819114083, 12.359894725328555 ], [ 1.4451348977322822, 4.171745204778521, 12.359894725328555 ], [ -1.4451348977322822, 4.171745204778521, 12.359894725328555 ], [ 0, 1.6686980819114083, 12.359894725328555 ], [ -2.9999997876993126e-7, 3.383347160571007, 14.672347661683428 ], [ 1.4849283949162198, 0.8113674425820407, 14.672344961683619 ], [ 4.295605196013333, 0.8113771425813543, 14.672348061683401 ], [ 2.890262095465109, 3.3373999638225476, 14.904975445221082 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Nb3W9", "chemical_formula_reduced": "NbW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Nb", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDUwMw==", "lattice_vectors": [ [ 5.780539590929129, 0, 0 ], [ -2.8902697954645644, 5.006094645734197, 0 ], [ 0, 0, 24.719789250657126 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Nb", "W", "W", "W", "Nb", "W", "W", "W", "Nb" ], "system_name": "star" } ]
[ -24477.007614099646 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999204611399 ], [ -1.4451348977322822, 2.5030473228670984, 9.999999204611399 ], [ 1.4451348977322822, 2.5030473228670984, 9.999999204611399 ], [ 2.8902697954645644, 0, 9.999999204611399 ], [ 2.890269798354834, 1.6686982135760342, 12.359894625328563 ], [ 1.445134900622552, 4.171745536443132, 12.359894625328563 ], [ -1.4451348948420124, 4.171745536443132, 12.359894625328563 ], [ 2.8902696902477487e-9, 1.6686982135760342, 12.359894625328563 ], [ 0.44426753513963346, 3.569425324611987, 14.646286543742153 ], [ 1.8682077809834454, 1.103098241623476, 14.64629161129895 ], [ 4.7201006405800365, 1.0564482027590998, 14.643937718807134 ], [ 3.287061467026648, 3.566492469021121, 14.75123114599364 ], [ -0.8907408981747373, 4.491823573903042, 15.736172485245186 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HNb3W9", "chemical_formula_reduced": "HNb3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Nb", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMzOTI5Nw==", "lattice_vectors": [ [ 5.780539590929129, 0, 0 ], [ -2.8902697954645644, 5.006094645734197, 0 ], [ 0, 0, 24.719789250657126 ] ], "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": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Nb", "W", "W", "W", "Nb", "W", "W", "W", "Nb", "H" ], "system_name": "Hstar" } ]
[ -24494.727773669412 ]
[]
[]
[]
[]
791
-1.261292
-24,477.007614
-16.458868
-24,494.727774
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.215797
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9790401599494614, 1.9790401599494614 ], [ 1.9790401599494614, 0, 1.9790401599494614 ], [ 1.9790401599494614, 1.9790401599494614, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "CrW3", "chemical_formula_reduced": "CrW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkzMg==", "lattice_vectors": [ [ 3.958080719898894, 0, 0 ], [ 0, 3.958080719898894, 0 ], [ 0, 0, 3.958080719898894 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Cr" ], "system_name": "bulk" } ]
[ -8947.880451581783 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.3993927009693155, 2.423819328473818, 9.999999292331042 ], [ 1.3993927009693155, 2.423819328473818, 9.999999292331042 ], [ 2.798785501938624, 0, 9.999999292331042 ], [ 2.798785501938624, 1.6158795856492096, 12.285198030614609 ], [ 1.3993927009693155, 4.039698814123034, 12.285198030614609 ], [ -1.3993927009693155, 4.039698814123034, 12.285198030614609 ], [ 0, 1.6158795856492096, 12.285198030614609 ], [ 0, 3.2131869726127165, 14.56142246953326 ], [ 1.3833084021075517, 0.817225742167467, 14.561421669533317 ], [ 4.214262101769732, 0.8172254421674883, 14.561421869533303 ], [ 2.79878570193861, 3.2317589712984334, 14.573245968696549 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cr3W9", "chemical_formula_reduced": "CrW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDkxOQ==", "lattice_vectors": [ [ 5.597570603877276, 0, 0 ], [ -2.798785801938603, 4.847638656947636, 0 ], [ 0, 0, 24.570396261229206 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Cr", "W", "W", "W", "Cr", "W", "W", "W", "Cr" ], "system_name": "star" } ]
[ -26833.3146420515 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999359560203 ], [ -1.3993929009693016, 2.423819328473818, 9.999999359560203 ], [ 1.3993924009693366, 2.423819328473818, 9.999999359560203 ], [ 2.798785301938638, 0, 9.999999359560203 ], [ 2.7987851380707687, 1.615879550699999, 12.285198130614603 ], [ 1.399392237101467, 4.039698879173817, 12.285198130614603 ], [ -1.399393064837171, 4.039698879173817, 12.285198130614603 ], [ -1.6386786960698174e-7, 1.615879550699999, 12.285198130614603 ], [ 0.3912883081867211, 3.437992735718051, 14.56079791125044 ], [ 1.7736606200026892, 1.043658718544722, 14.560799090629459 ], [ 4.63329136727275, 1.0591312855713624, 14.40375703436987 ], [ 3.1302111848956695, 3.4230888112487867, 14.505372330779508 ], [ -1.0671155896514706, 4.231518980996781, 15.589007175665888 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HCr3W9", "chemical_formula_reduced": "Cr3HW9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "W" ], "elements_ratios": [ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMxMzE4MQ==", "lattice_vectors": [ [ 5.597570603877276, 0, 0 ], [ -2.798785801938603, 4.847638656947636, 0 ], [ 0, 0, 24.570396261229206 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Cr", "W", "W", "W", "Cr", "W", "W", "W", "Cr", "H" ], "system_name": "Hstar" } ]
[ -26850.98930690858 ]
[]
[]
[]
[]
792
-1.215797
-26,833.314642
-16.458868
-26,850.989307
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.896304
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0005226584292117, 2.0005226584292117 ], [ 2.0005226584292117, 0, 2.0005226584292117 ], [ 2.0005226584292117, 2.0005226584292117, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "TcW3", "chemical_formula_reduced": "TcW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg5Nw==", "lattice_vectors": [ [ 4.001045716858394, 0, 0 ], [ 0, 4.001045716858394, 0 ], [ 0, 0, 4.001045716858394 ] ], "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": [ "W", "W", "W", "Tc" ], "system_name": "bulk" } ]
[ -8935.112308356984 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 2.829166199788676, 0, 9.999999292331042 ], [ 2.829166199788676, 1.6334198844079373, 12.31000382885918 ], [ 1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ -1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ 0, 1.6334198844079373, 12.31000382885918 ], [ 0.000002699999808929381, 3.2595331693329395, 14.565150669269427 ], [ 1.4082534003422713, 0.8203633419454287, 14.565156069269046 ], [ 4.2500793992350525, 0.8203610419455915, 14.565150169269463 ], [ 2.8291678997885557, 3.2668404688158246, 14.594588267186221 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3W9", "chemical_formula_reduced": "TcW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg1Mw==", "lattice_vectors": [ [ 5.658332599577338, 0, 0 ], [ -2.8291657997887043, 4.900259653223811, 0 ], [ 0, 0, 24.620007257718388 ] ], "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": [ "W", "W", "W", "Tc", "W", "W", "W", "Tc", "W", "W", "W", "Tc" ], "system_name": "star" } ]
[ -26794.889900916874 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999121834238 ], [ -1.4145828998943522, 2.4501298266119056, 9.999999121834238 ], [ 1.4145833998943167, 2.4501298266119056, 9.999999121834238 ], [ 2.829166299788669, 0, 9.999999121834238 ], [ 2.82916646928449, 1.6334198827745172, 12.310003628859194 ], [ 1.4145835693901376, 4.083549709386423, 12.310003628859194 ], [ -1.4145827303985312, 4.083549709386423, 12.310003628859194 ], [ 1.6949582093417348e-7, 1.6334198827745172, 12.310003628859194 ], [ -0.3362800825948826, 3.485936392163525, 14.586948636338558 ], [ 1.1025723354687038, 0.9968472275880111, 14.528010677864271 ], [ 3.8858645893922836, 0.9983852475840702, 14.58694871019858 ], [ 2.482515821312318, 3.4669762683111944, 14.563417227321748 ], [ -0.3567204027982056, 1.8393695635632967, 15.664816271702565 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc3W9", "chemical_formula_reduced": "HTc3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MDM4NA==", "lattice_vectors": [ [ 5.658332599577338, 0, 0 ], [ -2.8291657997887043, 4.900259653223811, 0 ], [ 0, 0, 24.620007257718388 ] ], "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": [ "W", "W", "W", "Tc", "W", "W", "W", "Tc", "W", "W", "W", "Tc", "H" ], "system_name": "Hstar" } ]
[ -26812.24507256217 ]
[]
[]
[]
[]
794
-0.896304
-26,794.889901
-16.458868
-26,812.245073
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.285289
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.2125577434241457, 2.2125577434241457, 0 ], [ 2.2125577434241457, 0, 1.5696875889180741 ], [ 0, 2.2125577434241457, 1.5696875889180741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Tc2W2", "chemical_formula_reduced": "TcW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA5NQ==", "lattice_vectors": [ [ 4.425115686848277, 0, 0 ], [ 0, 4.425115686848277, 0 ], [ 0, 0, 3.1393747778361765 ] ], "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", "W", "W" ], "system_name": "bulk" } ]
[ -9138.071587901713 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.6210266437511667, 2.556254419101797, 9.999999292331042 ], [ 2.712803908023275, 0, 9.999999292331042 ], [ 0.9082226357278989, 2.556254419101797, 9.999999292331042 ], [ 5.425607916046543, 3.8301940289490393, 12.216193135497871 ], [ 1.8045812722953762, 1.2739395098472492, 12.216193135497871 ], [ 2.712803908023275, 3.8301940289490393, 12.216193135497871 ], [ 4.517385280318644, 1.2739395098472492, 12.216193135497871 ], [ 3.611982344391204, 2.5498695195536367, 14.303862787759961 ], [ 7.233007988142441, 5.1061239386554345, 14.303863187759932 ], [ 6.324966852401698, 2.5499987195444933, 14.396698081190294 ], [ 4.520385880106301, 5.106252238646355, 14.396696581190401 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Tc6W6", "chemical_formula_reduced": "TcW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYyMg==", "lattice_vectors": [ [ 5.425607616046564, 0, 0 ], [ 1.8164448714558261, 5.112508638203608, 0 ], [ 0, 0, 24.432386270995742 ] ], "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", "W", "W", "Tc", "Tc", "W", "W", "Tc", "Tc", "W", "W" ], "system_name": "star" } ]
[ -27403.517320804538 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.011864024531708752, 0.008375378113717448, 9.999999323322067 ], [ 2.724667832554991, 0.008375378113717448, 9.999999323322067 ], [ 3.632890268282904, 2.5646296972155214, 9.999999323322067 ], [ 0.9200864602596218, 2.5646296972155214, 9.999999323322067 ], [ 4.52924894578576, 1.282314851164015, 12.216193135497871 ], [ 1.8164451377624782, 1.282314851164015, 12.216193135497871 ], [ 2.7246675734903913, 3.8385691702658193, 12.216193135497871 ], [ 5.437471381513673, 3.8385691702658193, 12.216193135497871 ], [ 2.7264840961559242, -0.007955421316649489, 14.337707981474715 ], [ -0.005691988154451639, -0.0040130738805751985, 14.418339742646257 ], [ 0.9053121114377477, 2.571799780967748, 14.33770324159178 ], [ 3.636673633698609, 2.5673060852626035, 14.417377326518656 ], [ 1.8086004780342515, 1.276761945919208, 15.40240389291383 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTc6W6", "chemical_formula_reduced": "HTc6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NTE4OA==", "lattice_vectors": [ [ 5.425607616046564, 0, 0 ], [ 1.8164448714558261, 5.112508638203608, 0 ], [ 0, 0, 24.432386270995742 ] ], "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": [ "W", "Tc", "W", "Tc", "Tc", "W", "Tc", "W", "Tc", "W", "Tc", "W", "H" ], "system_name": "Hstar" } ]
[ -27420.261476879845 ]
[]
[]
[]
[]
796
-0.285289
-27,403.517321
-16.458868
-27,420.261477
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-1.275777
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0445569553130407, 2.0445569553130407 ], [ 2.0445569553130407, 0, 2.0445569553130407 ], [ 2.0445569553130407, 2.0445569553130407, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "TaW3", "chemical_formula_reduced": "TaW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ta", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5NzEyMw==", "lattice_vectors": [ [ 4.089113710626096, 0, 0 ], [ 0, 4.089113710626096, 0 ], [ 0, 0, 4.089113710626096 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ta" ], "system_name": "bulk" } ]
[ -8498.435064774942 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.4457200976908693, 2.5040606227953903, 9.999999292331042 ], [ 1.4457200976908693, 2.5040606227953903, 9.999999292331042 ], [ 2.8914401953817386, 0, 9.999999292331042 ], [ 2.8914401953817386, 1.6693737818635912, 12.360850325260932 ], [ 1.4457200976908693, 4.173434404658981, 12.360850325260932 ], [ -1.4457200976908693, 4.173434404658981, 12.360850325260932 ], [ 0, 1.6693737818635912, 12.360850325260932 ], [ 3.9999997169324166e-7, 3.379011560877824, 14.69884645980819 ], [ 1.480585495223553, 0.8145562423563792, 14.698847459808121 ], [ 4.302292495540094, 0.8145484423569312, 14.698845259808275 ], [ 2.89144059538171, 3.3387462637272742, 14.860256448385705 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ta3W9", "chemical_formula_reduced": "TaW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ta", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5OTEzMQ==", "lattice_vectors": [ [ 5.782880590763463, 0, 0 ], [ -2.8914397953817668, 5.0081216455907525, 0 ], [ 0, 0, 24.72170025052189 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ta", "W", "W", "W", "Ta", "W", "W", "W", "Ta" ], "system_name": "star" } ]
[ -25484.489755516708 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.99999914760643 ], [ -1.4457198976908834, 2.5040608227953762, 9.99999914760643 ], [ 1.445720397690848, 2.5040608227953762, 9.99999914760643 ], [ 2.8914402953817313, 0, 9.99999914760643 ], [ 2.8914404649398264, 1.6693738801942104, 12.360850125260946 ], [ 1.445720567248943, 4.173434702989587, 12.360850125260946 ], [ -1.4457197281327883, 4.173434702989587, 12.360850125260946 ], [ 1.6955809489793694e-7, 1.6693738801942104, 12.360850125260946 ], [ 0.44042461345084183, 3.5594955609822687, 14.652265733134128 ], [ 1.8578330419987552, 1.1044900309074575, 14.652233100489797 ], [ 4.706974873734528, 1.0472461788415395, 14.67547481143312 ], [ 3.2878288116571732, 3.566660870929238, 14.73617926778038 ], [ -0.9270103072171054, 4.472169304384602, 15.733239925655779 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTa3W9", "chemical_formula_reduced": "HTa3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ta", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjMwNjM2MQ==", "lattice_vectors": [ [ 5.782880590763463, 0, 0 ], [ -2.8914397953817668, 5.0081216455907525, 0 ], [ 0, 0, 24.72170025052189 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Ta", "W", "W", "W", "Ta", "W", "W", "W", "Ta", "H" ], "system_name": "Hstar" } ]
[ -25502.22439984216 ]
[]
[]
[]
[]
797
-1.275777
-25,484.489756
-16.458868
-25,502.2244
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.898258
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0005226584292117, 2.0005226584292117 ], [ 2.0005226584292117, 0, 2.0005226584292117 ], [ 2.0005226584292117, 2.0005226584292117, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "TcW3", "chemical_formula_reduced": "TcW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg5Nw==", "lattice_vectors": [ [ 4.001045716858394, 0, 0 ], [ 0, 4.001045716858394, 0 ], [ 0, 0, 4.001045716858394 ] ], "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": [ "W", "W", "W", "Tc" ], "system_name": "bulk" } ]
[ -8935.112308356984 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 2.829166199788676, 0, 9.999999292331042 ], [ 2.829166199788676, 1.6334198844079373, 12.31000382885918 ], [ 1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ -1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ 0, 1.6334198844079373, 12.31000382885918 ], [ 0.000002699999808929381, 3.2595331693329395, 14.565150669269427 ], [ 1.4082534003422713, 0.8203633419454287, 14.565156069269046 ], [ 4.2500793992350525, 0.8203610419455915, 14.565150169269463 ], [ 2.8291678997885557, 3.2668404688158246, 14.594588267186221 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3W9", "chemical_formula_reduced": "TcW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg1Mw==", "lattice_vectors": [ [ 5.658332599577338, 0, 0 ], [ -2.8291657997887043, 4.900259653223811, 0 ], [ 0, 0, 24.620007257718388 ] ], "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": [ "W", "W", "W", "Tc", "W", "W", "W", "Tc", "W", "W", "W", "Tc" ], "system_name": "star" } ]
[ -26794.889900916874 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999121834238 ], [ -1.4145828998943522, 2.4501298266119056, 9.999999121834238 ], [ 1.4145833998943167, 2.4501298266119056, 9.999999121834238 ], [ 2.829166299788669, 0, 9.999999121834238 ], [ 2.82916646928449, 1.6334198827745172, 12.310003628859194 ], [ 1.4145835693901376, 4.083549709386423, 12.310003628859194 ], [ -1.4145827303985312, 4.083549709386423, 12.310003628859194 ], [ 1.6949582093417348e-7, 1.6334198827745172, 12.310003628859194 ], [ 0.30540833835602066, 3.441963206527931, 14.581761225429366 ], [ 1.7189467583330562, 0.9936439131519197, 14.581761767069525 ], [ 4.597188727296412, 1.020770207010376, 14.481208068687355 ], [ 3.0192548792494196, 3.376589513829845, 14.604025024132499 ], [ -1.1291823952910125, 4.248328099505427, 15.632092022795804 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc3W9", "chemical_formula_reduced": "HTc3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5MDM5MA==", "lattice_vectors": [ [ 5.658332599577338, 0, 0 ], [ -2.8291657997887043, 4.900259653223811, 0 ], [ 0, 0, 24.620007257718388 ] ], "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": [ "W", "W", "W", "Tc", "W", "W", "W", "Tc", "W", "W", "W", "Tc", "H" ], "system_name": "Hstar" } ]
[ -26812.2470267477 ]
[]
[]
[]
[]
798
-0.898258
-26,794.889901
-16.458868
-26,812.247027
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.500618
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.2125577434241457, 2.2125577434241457, 0 ], [ 2.2125577434241457, 0, 1.5696875889180741 ], [ 0, 2.2125577434241457, 1.5696875889180741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Tc2W2", "chemical_formula_reduced": "TcW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA5NQ==", "lattice_vectors": [ [ 4.425115686848277, 0, 0 ], [ 0, 4.425115686848277, 0 ], [ 0, 0, 3.1393747778361765 ] ], "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", "W", "W" ], "system_name": "bulk" } ]
[ -9138.071587901713 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.6210266437511667, 2.556254419101797, 9.999999292331042 ], [ 2.712803908023275, 0, 9.999999292331042 ], [ 0.9082226357278989, 2.556254419101797, 9.999999292331042 ], [ 5.425607916046543, 3.8301940289490393, 12.216193135497871 ], [ 1.8045812722953762, 1.2739395098472492, 12.216193135497871 ], [ 2.712803908023275, 3.8301940289490393, 12.216193135497871 ], [ 4.517385280318644, 1.2739395098472492, 12.216193135497871 ], [ 3.611982344391204, 2.5498695195536367, 14.303862787759961 ], [ 7.233007988142441, 5.1061239386554345, 14.303863187759932 ], [ 6.324966852401698, 2.5499987195444933, 14.396698081190294 ], [ 4.520385880106301, 5.106252238646355, 14.396696581190401 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Tc6W6", "chemical_formula_reduced": "TcW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYyMg==", "lattice_vectors": [ [ 5.425607616046564, 0, 0 ], [ 1.8164448714558261, 5.112508638203608, 0 ], [ 0, 0, 24.432386270995742 ] ], "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", "W", "W", "Tc", "Tc", "W", "W", "Tc", "Tc", "W", "W" ], "system_name": "star" } ]
[ -27403.517320804538 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.011864024531708752, 0.008375378113717448, 9.999999323322067 ], [ 2.724667832554991, 0.008375378113717448, 9.999999323322067 ], [ 3.632890268282904, 2.5646296972155214, 9.999999323322067 ], [ 0.9200864602596218, 2.5646296972155214, 9.999999323322067 ], [ 4.52924894578576, 1.282314851164015, 12.216193135497871 ], [ 1.8164451377624782, 1.282314851164015, 12.216193135497871 ], [ 2.7246675734903913, 3.8385691702658193, 12.216193135497871 ], [ 5.437471381513673, 3.8385691702658193, 12.216193135497871 ], [ 2.7351146857828215, -0.048203149657569486, 14.291100175046893 ], [ -0.03239146061670072, 0.03795910873651952, 14.366214907939353 ], [ 0.8895717034549386, 2.456871931370703, 14.358075429479875 ], [ 3.614301446782434, 2.6026087089481695, 14.435795167828934 ], [ 2.180569392430852, 2.564352481659632, 15.687773407155087 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTc6W6", "chemical_formula_reduced": "HTc6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NzA0NA==", "lattice_vectors": [ [ 5.425607616046564, 0, 0 ], [ 1.8164448714558261, 5.112508638203608, 0 ], [ 0, 0, 24.432386270995742 ] ], "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": [ "W", "Tc", "W", "Tc", "Tc", "W", "Tc", "W", "Tc", "W", "Tc", "W", "H" ], "system_name": "Hstar" } ]
[ -27420.47680654688 ]
[]
[]
[]
[]
800
-0.500618
-27,403.517321
-16.458868
-27,420.476807
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.501668
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.1971291445159795, 2.1971291445159795, 0 ], [ 2.1971291445159795, 0, 2.117727250135006 ], [ 0, 2.1971291445159795, 2.117727250135006 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti2Tl2", "chemical_formula_reduced": "TiTl", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ti", "Tl" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk5NQ==", "lattice_vectors": [ [ 4.394258689031931, 0, 0 ], [ 0, 4.394258689031931, 0 ], [ 0, 0, 4.235454700269997 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Tl", "Tl" ], "system_name": "bulk" } ]
[ -7257.2778167059305 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.5212250800469125, 2.6743662107433916, 9.999999292331042 ], [ 3.0515745840495243, 0, 9.999999292331042 ], [ 1.4696504959973893, 2.6743662107433916, 9.999999292331042 ], [ 6.103149168099049, 3.610095844524705, 12.505322615037075 ], [ 1.581924088052135, 0.9357296337813138, 12.505322615037075 ], [ 3.0515745840495243, 3.610095844524705, 12.505322615037075 ], [ 4.633498572101667, 0.9357296337813138, 12.505322615037075 ], [ 2.920750993307504, 1.727656877739077, 14.808295852062797 ], [ 7.441900673359753, 4.401990588484769, 14.80831925206114 ], [ 6.01709817418861, 1.7542908758542717, 15.375909411894543 ], [ 4.435268886129767, 4.428445486612638, 15.37584911189881 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ti6Tl6", "chemical_formula_reduced": "TiTl", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ti", "Tl" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQzOA==", "lattice_vectors": [ [ 6.10314956809902, 0, 0 ], [ 2.939300791994792, 5.34873262148677, 0 ], [ 0, 0, 25.01064523007415 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 12, "species": [ { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Tl", "Tl", "Ti", "Ti", "Tl", "Tl", "Ti", "Ti", "Tl", "Tl" ], "system_name": "star" } ]
[ -21767.876382104845 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999329381174 ], [ 1.469650395997396, 2.674366310743385, 9.999999329381174 ], [ 3.05157478404951, 0, 9.999999329381174 ], [ 4.5212251800469065, 2.674366310743385, 9.999999329381174 ], [ 6.1031492525266735, 3.6100959585973706, 12.505322615037075 ], [ 4.633498856529277, 0.9357296478539859, 12.505322615037075 ], [ 3.0515744684771633, 3.6100959585973706, 12.505322615037075 ], [ 1.5819240724797674, 0.9357296478539859, 12.505322615037075 ], [ 3.0068318009794752, 1.6603024625242593, 14.850585874669557 ], [ 4.335745191984961, 4.369535385447886, 15.333516873608673 ], [ 6.1928271112548945, 1.8580950272621817, 15.26745808213958 ], [ 7.424963039351981, 4.510708994508387, 14.850222419973072 ], [ 3.756144746191069, 0.4164688548414929, 16.008016009304313 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTi6Tl6", "chemical_formula_reduced": "HTi6Tl6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti", "Tl" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE3NDE5Mg==", "lattice_vectors": [ [ 6.10314956809902, 0, 0 ], [ 2.939300791994792, 5.34873262148677, 0 ], [ 0, 0, 25.01064523007415 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 13, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Tl", "Tl", "Ti", "Ti", "Tl", "Tl", "Ti", "Ti", "Tl", "Tl", "Ti", "H" ], "system_name": "Hstar" } ]
[ -21784.83691779843 ]
[]
[]
[]
[]
802
-0.501668
-21,767.876382
-16.458868
-21,784.836918
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.018885
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0005226584292117, 2.0005226584292117 ], [ 2.0005226584292117, 0, 2.0005226584292117 ], [ 2.0005226584292117, 2.0005226584292117, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "TcW3", "chemical_formula_reduced": "TcW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg5Nw==", "lattice_vectors": [ [ 4.001045716858394, 0, 0 ], [ 0, 4.001045716858394, 0 ], [ 0, 0, 4.001045716858394 ] ], "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": [ "W", "W", "W", "Tc" ], "system_name": "bulk" } ]
[ -8935.112308356984 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 2.829166199788676, 0, 9.999999292331042 ], [ 2.829166199788676, 1.6334198844079373, 12.31000382885918 ], [ 1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ -1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ 0, 1.6334198844079373, 12.31000382885918 ], [ 0.000002699999808929381, 3.2595331693329395, 14.565150669269427 ], [ 1.4082534003422713, 0.8203633419454287, 14.565156069269046 ], [ 4.2500793992350525, 0.8203610419455915, 14.565150169269463 ], [ 2.8291678997885557, 3.2668404688158246, 14.594588267186221 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3W9", "chemical_formula_reduced": "TcW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg1Mw==", "lattice_vectors": [ [ 5.658332599577338, 0, 0 ], [ -2.8291657997887043, 4.900259653223811, 0 ], [ 0, 0, 24.620007257718388 ] ], "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": [ "W", "W", "W", "Tc", "W", "W", "W", "Tc", "W", "W", "W", "Tc" ], "system_name": "star" } ]
[ -26794.889900916874 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 2.829166199788676, 0, 9.999999292331042 ], [ 2.829166199788676, 1.6334198844079373, 12.31000382885918 ], [ 1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ -1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ 0, 1.6334198844079373, 12.31000382885918 ], [ -0.000010699999242794215, 3.2601163692916684, 14.825969150812112 ], [ 1.3936579013751496, 0.8158498422648351, 14.480918975230242 ], [ 4.2646793982018565, 0.815861742263993, 14.48092507522981 ], [ 2.8291762997879615, 3.2966047667094975, 14.529680171779566 ], [ -0.000002599999816006071, 3.277513268060544, 16.57539382701075 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc3W9", "chemical_formula_reduced": "HTc3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNzg0MQ==", "lattice_vectors": [ [ 5.658332599577338, 0, 0 ], [ -2.8291657997887043, 4.900259653223811, 0 ], [ 0, 0, 24.620007257718388 ] ], "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": [ "W", "W", "W", "Tc", "W", "W", "W", "Tc", "W", "W", "W", "Tc", "H" ], "system_name": "Hstar" } ]
[ -26811.32988365346 ]
[]
[]
[]
[]
803
0.018885
-26,794.889901
-16.458868
-26,811.329884
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.31579
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 2.2125577434241457, 2.2125577434241457, 0 ], [ 2.2125577434241457, 0, 1.5696875889180741 ], [ 0, 2.2125577434241457, 1.5696875889180741 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Tc2W2", "chemical_formula_reduced": "TcW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA5NQ==", "lattice_vectors": [ [ 4.425115686848277, 0, 0 ], [ 0, 4.425115686848277, 0 ], [ 0, 0, 3.1393747778361765 ] ], "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", "W", "W" ], "system_name": "bulk" } ]
[ -9138.071587901713 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 3.6210266437511667, 2.556254419101797, 9.999999292331042 ], [ 2.712803908023275, 0, 9.999999292331042 ], [ 0.9082226357278989, 2.556254419101797, 9.999999292331042 ], [ 5.425607916046543, 3.8301940289490393, 12.216193135497871 ], [ 1.8045812722953762, 1.2739395098472492, 12.216193135497871 ], [ 2.712803908023275, 3.8301940289490393, 12.216193135497871 ], [ 4.517385280318644, 1.2739395098472492, 12.216193135497871 ], [ 3.611982344391204, 2.5498695195536367, 14.303862787759961 ], [ 7.233007988142441, 5.1061239386554345, 14.303863187759932 ], [ 6.324966852401698, 2.5499987195444933, 14.396698081190294 ], [ 4.520385880106301, 5.106252238646355, 14.396696581190401 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Tc6W6", "chemical_formula_reduced": "TcW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTYyMg==", "lattice_vectors": [ [ 5.425607616046564, 0, 0 ], [ 1.8164448714558261, 5.112508638203608, 0 ], [ 0, 0, 24.432386270995742 ] ], "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", "W", "W", "Tc", "Tc", "W", "W", "Tc", "Tc", "W", "W" ], "system_name": "star" } ]
[ -27403.517320804538 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 0.011864024531708752, 0.008375378113717448, 9.999999323322067 ], [ 2.724667832554991, 0.008375378113717448, 9.999999323322067 ], [ 3.632890268282904, 2.5646296972155214, 9.999999323322067 ], [ 0.9200864602596218, 2.5646296972155214, 9.999999323322067 ], [ 4.52924894578576, 1.282314851164015, 12.216193135497871 ], [ 1.8164451377624782, 1.282314851164015, 12.216193135497871 ], [ 2.7246675734903913, 3.8385691702658193, 12.216193135497871 ], [ 5.437471381513673, 3.8385691702658193, 12.216193135497871 ], [ 2.647309235156222, -0.04623415386821222, 14.307005414185449 ], [ 0.012455183550735261, -0.00371324569897911, 14.438192449137457 ], [ 0.9849399157325778, 2.6104111179937863, 14.305356838921815 ], [ 3.621693564103951, 2.5692318496789164, 14.438192522434617 ], [ 4.517823695915198, 1.2742495006866268, 15.539054840137167 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HTc6W6", "chemical_formula_reduced": "HTc6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NTE4NA==", "lattice_vectors": [ [ 5.425607616046564, 0, 0 ], [ 1.8164448714558261, 5.112508638203608, 0 ], [ 0, 0, 24.432386270995742 ] ], "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": [ "W", "Tc", "W", "Tc", "Tc", "W", "Tc", "W", "Tc", "W", "Tc", "W", "H" ], "system_name": "Hstar" } ]
[ -27420.291978528192 ]
[]
[]
[]
[]
804
-0.31579
-27,403.517321
-16.458868
-27,420.291979
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.14262
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 1.9949940588204533, 1.9949940588204533 ], [ 1.9949940588204533, 0, 1.9949940588204533 ], [ 1.9949940588204533, 1.9949940588204533, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "OsW3", "chemical_formula_reduced": "OsW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODkwMQ==", "lattice_vectors": [ [ 3.989987717640935, 0, 0 ], [ 0, 3.989987717640935, 0 ], [ 0, 0, 3.989987717640935 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Os" ], "system_name": "bulk" } ]
[ -9268.901370460111 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.410673800170987, 2.4433587270910753, 9.999999292331042 ], [ 1.410673800170987, 2.4433587270910753, 9.999999292331042 ], [ 2.821347600341974, 0, 9.999999292331042 ], [ 2.821347600341974, 1.6289057847273858, 12.303619929310948 ], [ 1.410673800170987, 4.072264511818461, 12.303619929310948 ], [ -1.410673800170987, 4.072264511818461, 12.303619929310948 ], [ 0, 1.6289057847273858, 12.303619929310948 ], [ 3.9999997169324166e-7, 3.245916570296544, 14.528759271844734 ], [ 1.4003706009001127, 0.8204033419425981, 14.528760371844657 ], [ 4.242327199783652, 0.8203951419431784, 14.528758671844777 ], [ 2.82134370034225, 3.2578124694547084, 14.54616307061312 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Os3W9", "chemical_formula_reduced": "OsW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg2MQ==", "lattice_vectors": [ [ 5.64269560068392, 0, 0 ], [ -2.82134780034196, 4.886717654182137, 0 ], [ 0, 0, 24.607240258621868 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Os", "W", "W", "W", "Os", "W", "W", "W", "Os" ], "system_name": "star" } ]
[ -27796.023632464603 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.410673800170987, 2.4433587270910753, 9.999999292331042 ], [ 1.410673800170987, 2.4433587270910753, 9.999999292331042 ], [ 2.821347600341974, 0, 9.999999292331042 ], [ 2.821347600341974, 1.6289057847273858, 12.303619929310948 ], [ 1.410673800170987, 4.072264511818461, 12.303619929310948 ], [ -1.410673800170987, 4.072264511818461, 12.303619929310948 ], [ 0, 1.6289057847273858, 12.303619929310948 ], [ -0.000029599997905299886, 3.2504435699761824, 14.502887273675615 ], [ 1.4045449006047104, 0.8182412420956031, 14.502704973688516 ], [ 4.238196400075975, 0.8182161420973794, 14.502671673690871 ], [ 2.8213980003384074, 3.2576495694662357, 14.660378962530416 ], [ 2.8213577003412595, 3.257802169455437, 16.33000114437643 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HOs3W9", "chemical_formula_reduced": "HOs3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNzg5Mw==", "lattice_vectors": [ [ 5.64269560068392, 0, 0 ], [ -2.82134780034196, 4.886717654182137, 0 ], [ 0, 0, 24.607240258621868 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "W", "Os", "W", "W", "W", "Os", "W", "W", "W", "Os", "H" ], "system_name": "Hstar" } ]
[ -27812.625120070647 ]
[]
[]
[]
[]
807
-0.14262
-27,796.023632
-16.458868
-27,812.62512
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.542145
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9802606598630903, 1.9802606598630903, 0 ], [ 1.9802606598630903, 0, 1.9479223621515716 ], [ 0, 1.9802606598630903, 1.9479223621515716 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2W2", "chemical_formula_reduced": "OsW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI1Mg==", "lattice_vectors": [ [ 3.9605217197261524, 0, 0 ], [ 0, 3.9605217197261524, 0 ], [ 0, 0, 3.895844724303143 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "Os", "Os" ], "system_name": "bulk" } ]
[ -9804.838467012085 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.143805806755705, 2.4186721288380695, 9.999999292331042 ], [ 2.7777727034256348, 0, 9.999999292331042 ], [ 1.3660331033300708, 2.4186721288380695, 9.999999292331042 ], [ 5.555545506851263, 3.2426816705254677, 12.27397893140855 ], [ 1.4117397000955567, 0.8240095416873985, 12.27397893140855 ], [ 2.7777727034256348, 3.2426816705254677, 12.27397893140855 ], [ 4.189512403521191, 0.8240095416873985, 12.27397893140855 ], [ 2.8215489003277288, 1.6468933834544592, 14.435515578443301 ], [ 6.965353707083505, 4.065563012292706, 14.435513978443415 ], [ 5.590377004386346, 1.6416733838238624, 14.465719976305829 ], [ 4.178640204290583, 4.06034441266201, 14.465719576305856 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6W6", "chemical_formula_reduced": "OsW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg5OA==", "lattice_vectors": [ [ 5.555545606851255, 0, 0 ], [ 2.73206580666017, 4.837344657676111, 0 ], [ 0, 0, 24.547958262817072 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "Os", "Os", "W", "W", "Os", "Os", "W", "W", "Os", "Os" ], "system_name": "star" } ]
[ -29404.44313859151 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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, 9.999999466181709 ], [ 1.366032903330085, 2.4186723288380554, 9.999999466181709 ], [ 2.7777728034256275, 0, 9.999999466181709 ], [ 4.143805706755712, 2.4186723288380554, 9.999999466181709 ], [ 5.5555453227456555, 3.242681895491377, 12.273979131408536 ], [ 4.18951241941557, 0.8240095666533218, 12.273979131408536 ], [ 2.7777725193200276, 3.242681895491377, 12.273979131408536 ], [ 1.4117396159899425, 0.8240095666533218, 12.273979131408536 ], [ 2.8039324928956337, 1.6364884661050683, 14.422563161716823 ], [ 4.207064467696728, 4.032862053413221, 14.490175922283559 ], [ 5.58039168798734, 1.680153894433576, 14.490096313254913 ], [ 6.935319989901064, 4.047935451559083, 14.446752228829839 ], [ 0.13413686809700556, 0.07847267725846684, 15.469600155688779 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HOs6W6", "chemical_formula_reduced": "HOs6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE4Mzc1Nw==", "lattice_vectors": [ [ 5.555545606851255, 0, 0 ], [ 2.73206580666017, 4.837344657676111, 0 ], [ 0, 0, 24.547958262817072 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "Os", "Os", "W", "W", "Os", "Os", "W", "W", "Os", "Os", "W", "H" ], "system_name": "Hstar" } ]
[ -29421.444150946485 ]
[]
[]
[]
[]
809
-0.542145
-29,404.443139
-16.458868
-29,421.444151
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
-0.641232
[ 1, 0, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 1.9802606598630903, 1.9802606598630903, 0 ], [ 1.9802606598630903, 0, 1.9479223621515716 ], [ 0, 1.9802606598630903, 1.9479223621515716 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os2W2", "chemical_formula_reduced": "OsW", "dimension_types": [ 1, 1, 1 ], "elements": [ "Os", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI1Mg==", "lattice_vectors": [ [ 3.9605217197261524, 0, 0 ], [ 0, 3.9605217197261524, 0 ], [ 0, 0, 3.895844724303143 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "Os", "Os" ], "system_name": "bulk" } ]
[ -9804.838467012085 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ 4.143805806755705, 2.4186721288380695, 9.999999292331042 ], [ 2.7777727034256348, 0, 9.999999292331042 ], [ 1.3660331033300708, 2.4186721288380695, 9.999999292331042 ], [ 5.555545506851263, 3.2426816705254677, 12.27397893140855 ], [ 1.4117397000955567, 0.8240095416873985, 12.27397893140855 ], [ 2.7777727034256348, 3.2426816705254677, 12.27397893140855 ], [ 4.189512403521191, 0.8240095416873985, 12.27397893140855 ], [ 2.8215489003277288, 1.6468933834544592, 14.435515578443301 ], [ 6.965353707083505, 4.065563012292706, 14.435513978443415 ], [ 5.590377004386346, 1.6416733838238624, 14.465719976305829 ], [ 4.178640204290583, 4.06034441266201, 14.465719576305856 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Os6W6", "chemical_formula_reduced": "OsW", "dimension_types": [ 1, 1, 0 ], "elements": [ "Os", "W" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMTg5OA==", "lattice_vectors": [ [ 5.555545606851255, 0, 0 ], [ 2.73206580666017, 4.837344657676111, 0 ], [ 0, 0, 24.547958262817072 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "W", "W", "Os", "Os", "W", "W", "Os", "Os", "W", "W", "Os", "Os" ], "system_name": "star" } ]
[ -29404.44313859151 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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": [ [ 4.098099278201454, 0.7706531955314119, 9.999999466181709 ], [ 1.3203264747758272, 0.7706531955314119, 9.999999466181709 ], [ 2.6863593781059123, 3.189325524369467, 9.999999466181709 ], [ 5.464132181531539, 3.189325524369467, 9.999999466181709 ], [ 5.509838894191398, 1.5946627621847336, 12.273979131408536 ], [ 2.7320660907657697, 1.5946627621847336, 12.273979131408536 ], [ 4.098098994095855, 4.013335091022789, 12.273979131408536 ], [ 6.875871797521483, 4.013335091022789, 12.273979131408536 ], [ 5.476096025451184, 4.813543040233272, 14.483658881228028 ], [ 0.019211416476639594, -0.007456070212177019, 14.443429785418758 ], [ 1.361688375590306, 2.415355264859394, 14.44889882504013 ], [ 4.144777451638091, 2.441793506031966, 14.446347850313376 ], [ 4.063427096038294, 0.7419463993467629, 15.541571528984868 ] ], "chemical_formula_anonymous": "AB6C6", "chemical_formula_descriptive": "HOs6W6", "chemical_formula_reduced": "HOs6W6", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Os", "W" ], "elements_ratios": [ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI5NDA1OQ==", "lattice_vectors": [ [ 5.555545606851255, 0, 0 ], [ 2.73206580666017, 4.837344657676111, 0 ], [ 0, 0, 24.547958262817072 ] ], "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": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "W", "Os", "W", "Os", "W", "Os", "W", "Os", "W", "Os", "W", "H" ], "system_name": "Hstar" } ]
[ -29421.543238207578 ]
[]
[]
[]
[]
810
-0.641232
-29,404.443139
-16.458868
-29,421.543238
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
0.118723
[ 1, 1, 1 ]
{}
[ { "cartesian_site_positions": [ [ 0, 0, 0 ], [ 0, 2.0005226584292117, 2.0005226584292117 ], [ 2.0005226584292117, 0, 2.0005226584292117 ], [ 2.0005226584292117, 2.0005226584292117, 0 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "TcW3", "chemical_formula_reduced": "TcW3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjI1ODg5Nw==", "lattice_vectors": [ [ 4.001045716858394, 0, 0 ], [ 0, 4.001045716858394, 0 ], [ 0, 0, 4.001045716858394 ] ], "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": [ "W", "W", "W", "Tc" ], "system_name": "bulk" } ]
[ -8935.112308356984 ]
[ { "cartesian_site_positions": [ [ 0, 0, 9.999999292331042 ], [ -1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 2.829166199788676, 0, 9.999999292331042 ], [ 2.829166199788676, 1.6334198844079373, 12.31000382885918 ], [ 1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ -1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ 0, 1.6334198844079373, 12.31000382885918 ], [ 0.000002699999808929381, 3.2595331693329395, 14.565150669269427 ], [ 1.4082534003422713, 0.8203633419454287, 14.565156069269046 ], [ 4.2500793992350525, 0.8203610419455915, 14.565150169269463 ], [ 2.8291678997885557, 3.2668404688158246, 14.594588267186221 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tc3W9", "chemical_formula_reduced": "TcW3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Tc", "W" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwMDg1Mw==", "lattice_vectors": [ [ 5.658332599577338, 0, 0 ], [ -2.8291657997887043, 4.900259653223811, 0 ], [ 0, 0, 24.620007257718388 ] ], "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": [ "W", "W", "W", "Tc", "W", "W", "W", "Tc", "W", "W", "W", "Tc" ], "system_name": "star" } ]
[ -26794.889900916874 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.999999292331042, 9.999999292331042, 10.737165240164092 ], [ 9.999999292331042, 9.999999292331042, 9.999999292331042 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==", "lattice_vectors": [ [ 19.999998584662084, 0, 0 ], [ 0, 19.999998584662084, 0 ], [ 0, 0, 20.737164532495132 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "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 ], [ -1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 1.414583099894338, 2.4501298266119056, 9.999999292331042 ], [ 2.829166199788676, 0, 9.999999292331042 ], [ 2.829166199788676, 1.6334198844079373, 12.31000382885918 ], [ 1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ -1.414583099894338, 4.083549711019843, 12.31000382885918 ], [ 0, 1.6334198844079373, 12.31000382885918 ], [ 0.00013229999063753967, 3.2631674690757513, 14.539806071062987 ], [ 1.4113930001200916, 0.818646942066893, 14.539447871088335 ], [ 4.2469931994534535, 0.8185033420770552, 14.539893171056823 ], [ 2.829125999791521, 3.2669181688103257, 14.719240558364964 ], [ 2.829165399788733, 3.266865868814027, 16.419070538073264 ] ], "chemical_formula_anonymous": "AB3C9", "chemical_formula_descriptive": "HTc3W9", "chemical_formula_reduced": "HTc3W9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Tc", "W" ], "elements_ratios": [ 0.07692307692307693, 0.23076923076923078, 0.6923076923076923 ], "immutable_id": "CatalysisHub-U3lzdGVtOjIzNzg1MQ==", "lattice_vectors": [ [ 5.658332599577338, 0, 0 ], [ -2.8291657997887043, 4.900259653223811, 0 ], [ 0, 0, 24.620007257718388 ] ], "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": [ "W", "W", "W", "Tc", "W", "W", "W", "Tc", "W", "W", "W", "Tc", "H" ], "system_name": "Hstar" } ]
[ -26811.230045494223 ]
[]
[]
[]
[]
811
0.118723
-26,794.889901
-16.458868
-26,811.230045
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]