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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.607621
[ 0, 0, 0 ]
{}
[]
[]
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[ -181.00088624 ]
[]
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[ -6.99139133 ]
[]
[]
[]
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[ -185.1042032 ]
[]
[]
[]
[]
35
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.043727
[ 1, 1, 1 ]
{}
[]
[]
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[]
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[]
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[]
[]
[]
[]
36
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-3.495696
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.846191
[ 0, 0, 0 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 7.02, 2.0265, 10 ], [ 3.51, 2.0265, 10 ], [ 8.775, 5.06625, 10 ], [ 5.265, 5.06625, 10 ], [ 0, 0, 12.78167 ], [ 3.51, 0, 12.78167 ], [ 1.755, 3.03975, 12.78167 ], [ 5.265, 3.03975, 12.78167 ], [ 7.02362, 2.0303, 15.63969 ], [ 3.51362, 2.0303, 15.63969 ], [ 8.77862, 5.07005, 15.63969 ], [ 5.26862, 5.07005, 15.63969 ], [ 0.00477, 0.00604, 18.41183 ], [ 3.51477, 0.00604, 18.41183 ], [ 1.75977, 3.04579, 18.41183 ], [ 5.26977, 3.04579, 18.41183 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Lu16", "chemical_formula_reduced": "Lu", "dimension_types": [ 1, 1, 0 ], "elements": [ "Lu" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3NQ==", "lattice_vectors": [ [ 7.02, 0, 0 ], [ 3.51, 6.079498335, 0 ], [ 0, 0, 28.345025 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Lu" ], "concentration": [ 1 ], "mass": null, "name": "Lu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu" ], "system_name": "star" } ]
[ -60.57347677 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 7.02, 2.0265, 10 ], [ 3.51, 2.0265, 10 ], [ 8.775, 5.06625, 10 ], [ 5.265, 5.06625, 10 ], [ 0, 0, 12.78167 ], [ 3.51, 0, 12.78167 ], [ 1.755, 3.03975, 12.78167 ], [ 5.265, 3.03975, 12.78167 ], [ 7.02093, 2.03215, 15.63508 ], [ 3.5109, 2.02758, 15.60436 ], [ 8.77207, 5.06513, 15.63533 ], [ 5.26984, 5.06511, 15.63516 ], [ 0.00153, 0.00183, 18.32999 ], [ 3.51149, 0.06976, 18.4505 ], [ 1.81528, 3.00759, 18.45036 ], [ 5.20784, 3.00767, 18.45009 ], [ 3.51181, 2.02867, 19.53279 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "HLu16", "chemical_formula_reduced": "HLu16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Lu" ], "elements_ratios": [ 0.058823529411764705, 0.9411764705882353 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMw==", "lattice_vectors": [ [ 7.02, 0, 0 ], [ 3.51, 6.079498335, 0 ], [ 0, 0, 28.345025 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Lu" ], "concentration": [ 1 ], "mass": null, "name": "Lu", "nattached": null, "original_name": null } ], "species_at_sites": [ "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "H" ], "system_name": "Hstar" } ]
[ -64.91536342 ]
[]
[]
[]
[]
39
-0.846191
-60.573477
-3.495696
-64.915363
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.083751
[ 1, 1, 1 ]
{}
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.71529, 0, 10 ], [ 1.35765, 2.35151, 10 ], [ 4.07294, 2.35151, 10 ], [ 1.35765, 0.78384, 12.21703 ], [ 4.07294, 0.78384, 12.21703 ], [ 2.71529, 3.13535, 12.21703 ], [ 5.43058, 3.13535, 12.21703 ], [ 5.431, 1.56651, 14.44887 ], [ 2.71571, 1.56651, 14.44887 ], [ 6.78864, 3.91802, 14.44887 ], [ 4.07335, 3.91802, 14.44887 ], [ 2.71578, 4.70135, 16.67266 ], [ 5.43107, 4.70135, 16.67266 ], [ 1.35813, 2.34984, 16.67266 ], [ 4.07342, 2.34984, 16.67266 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ir16", "chemical_formula_reduced": "Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4MQ==", "lattice_vectors": [ [ 5.43058008, 0, 0 ], [ 2.71529004, 4.703020306, 0 ], [ 0, 0, 26.651075101 ] ], "nelements": 1, "nperiodic_dimensions": 2, "nsites": 16, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir" ], "system_name": "star" } ]
[ -124.61256194 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.67656, 7.55, 7.55 ], [ 8.42344, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ], "system_name": "H2gas" } ]
[ -6.99139133 ]
[]
[]
[]
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[]
[]
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.3813
[ 0, 0, 0 ]
{}
[]
[]
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[ -130.02202696 ]
[]
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[ -6.99139133 ]
[]
[]
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CatalysisHub-BalzarettiDensity2024
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CatalysisHub-BalzarettiDensity2024
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CatalysisHub-MamunHighT2019
0.5H2(g) + * -> H*
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