Dataset Viewer
publication
string | equation
string | reaction_energy
float64 | miller_index
list | sites
string | other_structure
list | other_structure_energy
list | reactant_slab
list | reactant_slab_energy
list | product_slab
list | product_slab_energy
list | reactant_molecule
list | reactant_molecule_energy
list | product_molecule
list | product_molecule_energy
list | reactant_adslab
list | reactant_adslab_energy
list | product_adslab
list | product_adslab_energy
list | reactant_other
list | reactant_other_energy
list | product_other
list | product_other_energy
list | __index_level_0__
int64 | processed_reaction_energy
float64 | processed_reactant_slab_energy
float64 | processed_reactant_molecule_energy
float64 | processed_product_adslab_energy
float64 | adslab_tags
list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.607621
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.52,
1.59349,
10
],
[
2.76,
1.59349,
10
],
[
6.9,
3.98372,
10
],
[
4.14,
3.98372,
10
],
[
0,
0,
12.2287
],
[
2.76,
0,
12.2287
],
[
1.38,
2.39023,
12.2287
],
[
4.14,
2.39023,
12.2287
],
[
5.52067,
1.59672,
14.56523
],
[
2.76067,
1.59672,
14.56523
],
[
6.90067,
3.98695,
14.56523
],
[
4.14067,
3.98695,
14.56523
],
[
5.52082,
0.00393,
16.68504
],
[
2.76082,
0.00393,
16.68504
],
[
6.90082,
2.39416,
16.68504
],
[
4.14082,
2.39416,
16.68504
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Re16",
"chemical_formula_reduced": "Re",
"dimension_types": [
1,
1,
0
],
"elements": [
"Re"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIxOQ==",
"lattice_vectors": [
[
5.52,
0,
0
],
[
2.76,
4.780460229,
0
],
[
0,
0,
26.6861
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Re"
],
"concentration": [
1
],
"mass": null,
"name": "Re",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re"
],
"system_name": "star"
}
] |
[
-181.00088624
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.52,
1.59349,
10
],
[
2.76,
1.59349,
10
],
[
6.9,
3.98372,
10
],
[
4.14,
3.98372,
10
],
[
0,
0,
12.2287
],
[
2.76,
0,
12.2287
],
[
1.38,
2.39023,
12.2287
],
[
4.14,
2.39023,
12.2287
],
[
5.52018,
1.5962,
14.57025
],
[
2.76018,
1.59436,
14.58879
],
[
6.89854,
3.98363,
14.57031
],
[
4.14181,
3.98363,
14.5703
],
[
5.52019,
0.00094,
16.69054
],
[
2.76019,
-0.03427,
16.69559
],
[
1.34964,
2.4088,
16.69559
],
[
4.17076,
2.40881,
16.6956
],
[
2.76028,
1.59483,
17.7696
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HRe16",
"chemical_formula_reduced": "HRe16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Re"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2NQ==",
"lattice_vectors": [
[
5.52,
0,
0
],
[
2.76,
4.780460229,
0
],
[
0,
0,
26.6861
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Re"
],
"concentration": [
1
],
"mass": null,
"name": "Re",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"H"
],
"system_name": "Hstar"
}
] |
[
-185.1042032
] |
[] |
[] |
[] |
[] | 35
| -0.607621
| -181.000886
| -3.495696
| -185.104203
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.043727
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.55266,
0,
10
],
[
1.27633,
2.21066,
10
],
[
3.82898,
2.21066,
10
],
[
1.27633,
0.73689,
12.08423
],
[
3.82898,
0.73689,
12.08423
],
[
2.55266,
2.94755,
12.08423
],
[
5.10531,
2.94755,
12.08423
],
[
5.10698,
1.46975,
14.21578
],
[
2.55432,
1.46975,
14.21578
],
[
6.3833,
3.68041,
14.21578
],
[
3.83065,
3.68041,
14.21578
],
[
2.55536,
4.4125,
16.35218
],
[
5.10802,
4.4125,
16.35218
],
[
1.27903,
2.20184,
16.35218
],
[
3.83169,
2.20184,
16.35218
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Cu16",
"chemical_formula_reduced": "Cu",
"dimension_types": [
1,
1,
0
],
"elements": [
"Cu"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2NA==",
"lattice_vectors": [
[
5.10531096,
0,
0
],
[
2.55265548,
4.421328986,
0
],
[
0,
0,
26.252703415
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cu"
],
"concentration": [
1
],
"mass": null,
"name": "Cu",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
],
"system_name": "star"
}
] |
[
-48.89019356
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.55266,
0,
10
],
[
1.27633,
2.21066,
10
],
[
3.82898,
2.21066,
10
],
[
1.27633,
0.73689,
12.08423
],
[
3.82898,
0.73689,
12.08423
],
[
2.55266,
2.94755,
12.08423
],
[
5.10531,
2.94755,
12.08423
],
[
5.10599,
1.4714,
14.19861
],
[
2.55352,
1.47139,
14.1986
],
[
6.38248,
3.68183,
14.29146
],
[
3.82977,
3.68196,
14.19859
],
[
0.00145,
-0.00451,
16.40245
],
[
2.5541,
-0.0045,
16.40238
],
[
1.27779,
2.20626,
16.40261
],
[
3.83044,
2.20615,
16.30082
],
[
1.27792,
0.73198,
17.33358
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HCu16",
"chemical_formula_reduced": "Cu16H",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cu",
"H"
],
"elements_ratios": [
0.9411764705882353,
0.058823529411764705
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4NA==",
"lattice_vectors": [
[
5.10531096,
0,
0
],
[
2.55265548,
4.421328986,
0
],
[
0,
0,
26.252703415
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cu"
],
"concentration": [
1
],
"mass": null,
"name": "Cu",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"H"
],
"system_name": "Hstar"
}
] |
[
-52.42961589
] |
[] |
[] |
[] |
[] | 36
| -0.043727
| -48.890194
| -3.495696
| -52.429616
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.846191
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.02,
2.0265,
10
],
[
3.51,
2.0265,
10
],
[
8.775,
5.06625,
10
],
[
5.265,
5.06625,
10
],
[
0,
0,
12.78167
],
[
3.51,
0,
12.78167
],
[
1.755,
3.03975,
12.78167
],
[
5.265,
3.03975,
12.78167
],
[
7.02362,
2.0303,
15.63969
],
[
3.51362,
2.0303,
15.63969
],
[
8.77862,
5.07005,
15.63969
],
[
5.26862,
5.07005,
15.63969
],
[
0.00477,
0.00604,
18.41183
],
[
3.51477,
0.00604,
18.41183
],
[
1.75977,
3.04579,
18.41183
],
[
5.26977,
3.04579,
18.41183
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Lu16",
"chemical_formula_reduced": "Lu",
"dimension_types": [
1,
1,
0
],
"elements": [
"Lu"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3NQ==",
"lattice_vectors": [
[
7.02,
0,
0
],
[
3.51,
6.079498335,
0
],
[
0,
0,
28.345025
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Lu"
],
"concentration": [
1
],
"mass": null,
"name": "Lu",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu"
],
"system_name": "star"
}
] |
[
-60.57347677
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.02,
2.0265,
10
],
[
3.51,
2.0265,
10
],
[
8.775,
5.06625,
10
],
[
5.265,
5.06625,
10
],
[
0,
0,
12.78167
],
[
3.51,
0,
12.78167
],
[
1.755,
3.03975,
12.78167
],
[
5.265,
3.03975,
12.78167
],
[
7.02093,
2.03215,
15.63508
],
[
3.5109,
2.02758,
15.60436
],
[
8.77207,
5.06513,
15.63533
],
[
5.26984,
5.06511,
15.63516
],
[
0.00153,
0.00183,
18.32999
],
[
3.51149,
0.06976,
18.4505
],
[
1.81528,
3.00759,
18.45036
],
[
5.20784,
3.00767,
18.45009
],
[
3.51181,
2.02867,
19.53279
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HLu16",
"chemical_formula_reduced": "HLu16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Lu"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMw==",
"lattice_vectors": [
[
7.02,
0,
0
],
[
3.51,
6.079498335,
0
],
[
0,
0,
28.345025
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Lu"
],
"concentration": [
1
],
"mass": null,
"name": "Lu",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"H"
],
"system_name": "Hstar"
}
] |
[
-64.91536342
] |
[] |
[] |
[] |
[] | 39
| -0.846191
| -60.573477
| -3.495696
| -64.915363
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.083751
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.71529,
0,
10
],
[
1.35765,
2.35151,
10
],
[
4.07294,
2.35151,
10
],
[
1.35765,
0.78384,
12.21703
],
[
4.07294,
0.78384,
12.21703
],
[
2.71529,
3.13535,
12.21703
],
[
5.43058,
3.13535,
12.21703
],
[
5.431,
1.56651,
14.44887
],
[
2.71571,
1.56651,
14.44887
],
[
6.78864,
3.91802,
14.44887
],
[
4.07335,
3.91802,
14.44887
],
[
2.71578,
4.70135,
16.67266
],
[
5.43107,
4.70135,
16.67266
],
[
1.35813,
2.34984,
16.67266
],
[
4.07342,
2.34984,
16.67266
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Ir16",
"chemical_formula_reduced": "Ir",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ir"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4MQ==",
"lattice_vectors": [
[
5.43058008,
0,
0
],
[
2.71529004,
4.703020306,
0
],
[
0,
0,
26.651075101
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ir"
],
"concentration": [
1
],
"mass": null,
"name": "Ir",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
],
"system_name": "star"
}
] |
[
-124.61256194
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.71529,
0,
10
],
[
1.35765,
2.35151,
10
],
[
4.07294,
2.35151,
10
],
[
1.35765,
0.78384,
12.21703
],
[
4.07294,
0.78384,
12.21703
],
[
2.71529,
3.13535,
12.21703
],
[
5.43058,
3.13535,
12.21703
],
[
5.43098,
1.56739,
14.44711
],
[
2.71494,
1.56739,
14.44711
],
[
6.78824,
3.91912,
14.44526
],
[
4.07296,
3.91953,
14.4471
],
[
-0.02472,
-0.01445,
16.69644
],
[
2.7401,
-0.01445,
16.69643
],
[
1.35769,
2.38,
16.69647
],
[
4.07298,
2.35137,
16.66494
],
[
1.35759,
0.78402,
17.72153
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HIr16",
"chemical_formula_reduced": "HIr16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Ir"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3OQ==",
"lattice_vectors": [
[
5.43058008,
0,
0
],
[
2.71529004,
4.703020306,
0
],
[
0,
0,
26.651075101
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ir"
],
"concentration": [
1
],
"mass": null,
"name": "Ir",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"H"
],
"system_name": "Hstar"
}
] |
[
-128.19200904
] |
[] |
[] |
[] |
[] | 40
| -0.083751
| -124.612562
| -3.495696
| -128.192009
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.3813
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.4,
1.55885,
10
],
[
2.7,
1.55885,
10
],
[
6.75,
3.89711,
10
],
[
4.05,
3.89711,
10
],
[
0,
0,
12.1384
],
[
2.7,
0,
12.1384
],
[
1.35,
2.33827,
12.1384
],
[
4.05,
2.33827,
12.1384
],
[
5.40034,
1.55943,
14.30457
],
[
2.70034,
1.55943,
14.30457
],
[
6.75034,
3.8977,
14.30457
],
[
4.05034,
3.8977,
14.30457
],
[
5.40033,
0.00104,
16.38859
],
[
2.70033,
0.00104,
16.38859
],
[
6.75033,
2.33931,
16.38859
],
[
4.05033,
2.33931,
16.38859
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Ru16",
"chemical_formula_reduced": "Ru",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ru"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIyNw==",
"lattice_vectors": [
[
5.4,
0,
0
],
[
2.7,
4.67653718,
0
],
[
0,
0,
26.4152
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru"
],
"system_name": "star"
}
] |
[
-130.02202696
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.4,
1.55885,
10
],
[
2.7,
1.55885,
10
],
[
6.75,
3.89711,
10
],
[
4.05,
3.89711,
10
],
[
0,
0,
12.1384
],
[
2.7,
0,
12.1384
],
[
1.35,
2.33827,
12.1384
],
[
4.05,
2.33827,
12.1384
],
[
5.40002,
1.56015,
14.29601
],
[
2.70002,
1.55891,
14.29741
],
[
6.74895,
3.89655,
14.29601
],
[
4.0511,
3.89655,
14.29601
],
[
5.40004,
0.0001,
16.37255
],
[
2.70004,
-0.03129,
16.40848
],
[
1.32285,
2.35406,
16.40848
],
[
4.07723,
2.35407,
16.40848
],
[
2.70005,
1.55896,
17.44885
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HRu16",
"chemical_formula_reduced": "HRu16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Ru"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0OA==",
"lattice_vectors": [
[
5.4,
0,
0
],
[
2.7,
4.67653718,
0
],
[
0,
0,
26.4152
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"H"
],
"system_name": "Hstar"
}
] |
[
-133.89902239
] |
[] |
[] |
[] |
[] | 43
| -0.3813
| -130.022027
| -3.495696
| -133.899022
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.966155
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.46,
1.86484,
10
],
[
3.23,
1.86484,
10
],
[
8.075,
4.6621,
10
],
[
4.845,
4.6621,
10
],
[
0,
0,
12.57269
],
[
3.23,
0,
12.57269
],
[
1.615,
2.79726,
12.57269
],
[
4.845,
2.79726,
12.57269
],
[
6.45716,
1.86999,
15.28445
],
[
3.22716,
1.86999,
15.28445
],
[
8.07216,
4.66725,
15.28445
],
[
4.84216,
4.66725,
15.28445
],
[
6.45725,
0.00477,
17.75611
],
[
3.22725,
0.00477,
17.75611
],
[
8.07225,
2.80204,
17.75611
],
[
4.84225,
2.80204,
17.75611
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Zr16",
"chemical_formula_reduced": "Zr",
"dimension_types": [
1,
1,
0
],
"elements": [
"Zr"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMg==",
"lattice_vectors": [
[
6.46,
0,
0
],
[
3.23,
5.594524108,
0
],
[
0,
0,
27.718085
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Zr"
],
"concentration": [
1
],
"mass": null,
"name": "Zr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr"
],
"system_name": "star"
}
] |
[
-122.59516418
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.46,
1.86484,
10
],
[
3.23,
1.86484,
10
],
[
8.075,
4.6621,
10
],
[
4.845,
4.6621,
10
],
[
0,
0,
12.57269
],
[
3.23,
0,
12.57269
],
[
1.615,
2.79726,
12.57269
],
[
4.845,
2.79726,
12.57269
],
[
6.45848,
1.89467,
15.28109
],
[
3.22844,
1.86762,
15.28082
],
[
8.04985,
4.65117,
15.28101
],
[
4.86725,
4.65109,
15.28093
],
[
6.45852,
0.00264,
17.68513
],
[
3.2284,
0.05177,
17.81675
],
[
1.65571,
2.77569,
17.81677
],
[
4.80106,
2.77567,
17.81676
],
[
3.22834,
1.8678,
18.93551
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HZr16",
"chemical_formula_reduced": "HZr16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Zr"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIxMw==",
"lattice_vectors": [
[
6.46,
0,
0
],
[
3.23,
5.594524108,
0
],
[
0,
0,
27.718085
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Zr"
],
"concentration": [
1
],
"mass": null,
"name": "Zr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"H"
],
"system_name": "Hstar"
}
] |
[
-127.05701449
] |
[] |
[] |
[] |
[] | 45
| -0.966155
| -122.595164
| -3.495696
| -127.057014
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.624529
|
[
1,
1,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.74,
2.0294,
10
],
[
2.87,
2.0294,
10
],
[
4.305,
0,
10
],
[
1.435,
0,
10
],
[
0,
0,
12.0294
],
[
2.87,
0,
12.0294
],
[
1.435,
2.0294,
12.0294
],
[
4.305,
2.0294,
12.0294
],
[
5.74004,
2.0307,
14.08584
],
[
2.87004,
2.0307,
14.08584
],
[
4.30504,
0.00131,
14.08584
],
[
1.43504,
0.00131,
14.08584
],
[
5.73968,
0.00217,
16.1035
],
[
2.86968,
0.00217,
16.1035
],
[
7.17468,
2.03157,
16.1035
],
[
4.30468,
2.03157,
16.1035
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Fe16",
"chemical_formula_reduced": "Fe",
"dimension_types": [
1,
1,
0
],
"elements": [
"Fe"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4Ng==",
"lattice_vectors": [
[
5.74,
0,
0
],
[
2.87,
4.058792924,
0
],
[
0,
0,
26.088189386
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe"
],
"system_name": "star"
}
] |
[
-117.88973187
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.74,
2.0294,
10
],
[
2.87,
2.0294,
10
],
[
4.305,
0,
10
],
[
1.435,
0,
10
],
[
0,
0,
12.0294
],
[
2.87,
0,
12.0294
],
[
1.435,
2.0294,
12.0294
],
[
4.305,
2.0294,
12.0294
],
[
5.73974,
2.03038,
14.0852
],
[
2.87022,
2.03039,
14.08519
],
[
4.30497,
-0.00194,
14.09932
],
[
1.43498,
-0.00099,
14.08039
],
[
-0.00626,
0.00597,
16.11595
],
[
2.87615,
0.00594,
16.11595
],
[
1.43496,
2.03592,
16.10658
],
[
4.30494,
2.02012,
16.10489
],
[
1.43495,
0.50327,
17.07335
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HFe16",
"chemical_formula_reduced": "Fe16H",
"dimension_types": [
1,
1,
1
],
"elements": [
"Fe",
"H"
],
"elements_ratios": [
0.9411764705882353,
0.058823529411764705
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0Nw==",
"lattice_vectors": [
[
5.74,
0,
0
],
[
2.87,
4.058792924,
0
],
[
0,
0,
26.088189386
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"H"
],
"system_name": "Hstar"
}
] |
[
-122.00995669
] |
[] |
[] |
[] |
[] | 46
| -0.624529
| -117.889732
| -3.495696
| -122.009957
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.043727
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.55266,
0,
10
],
[
1.27633,
2.21066,
10
],
[
3.82898,
2.21066,
10
],
[
1.27633,
0.73689,
12.08423
],
[
3.82898,
0.73689,
12.08423
],
[
2.55266,
2.94755,
12.08423
],
[
5.10531,
2.94755,
12.08423
],
[
5.10698,
1.46975,
14.21578
],
[
2.55432,
1.46975,
14.21578
],
[
6.3833,
3.68041,
14.21578
],
[
3.83065,
3.68041,
14.21578
],
[
2.55536,
4.4125,
16.35218
],
[
5.10802,
4.4125,
16.35218
],
[
1.27903,
2.20184,
16.35218
],
[
3.83169,
2.20184,
16.35218
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Cu16",
"chemical_formula_reduced": "Cu",
"dimension_types": [
1,
1,
0
],
"elements": [
"Cu"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2NA==",
"lattice_vectors": [
[
5.10531096,
0,
0
],
[
2.55265548,
4.421328986,
0
],
[
0,
0,
26.252703415
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cu"
],
"concentration": [
1
],
"mass": null,
"name": "Cu",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
],
"system_name": "star"
}
] |
[
-48.89019356
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.55266,
0,
10
],
[
1.27633,
2.21066,
10
],
[
3.82898,
2.21066,
10
],
[
1.27633,
0.73689,
12.08423
],
[
3.82898,
0.73689,
12.08423
],
[
2.55266,
2.94755,
12.08423
],
[
5.10531,
2.94755,
12.08423
],
[
5.10599,
1.4714,
14.19861
],
[
2.55352,
1.47139,
14.1986
],
[
6.38248,
3.68183,
14.29146
],
[
3.82977,
3.68196,
14.19859
],
[
0.00145,
-0.00451,
16.40245
],
[
2.5541,
-0.0045,
16.40238
],
[
1.27779,
2.20626,
16.40261
],
[
3.83044,
2.20615,
16.30082
],
[
1.27792,
0.73198,
17.33358
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HCu16",
"chemical_formula_reduced": "Cu16H",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cu",
"H"
],
"elements_ratios": [
0.9411764705882353,
0.058823529411764705
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4NA==",
"lattice_vectors": [
[
5.10531096,
0,
0
],
[
2.55265548,
4.421328986,
0
],
[
0,
0,
26.252703415
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cu"
],
"concentration": [
1
],
"mass": null,
"name": "Cu",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"H"
],
"system_name": "Hstar"
}
] |
[
-52.42961589
] |
[] |
[] |
[] |
[] | 48
| -0.043727
| -48.890194
| -3.495696
| -52.429616
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.846191
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.02,
2.0265,
10
],
[
3.51,
2.0265,
10
],
[
8.775,
5.06625,
10
],
[
5.265,
5.06625,
10
],
[
0,
0,
12.78167
],
[
3.51,
0,
12.78167
],
[
1.755,
3.03975,
12.78167
],
[
5.265,
3.03975,
12.78167
],
[
7.02362,
2.0303,
15.63969
],
[
3.51362,
2.0303,
15.63969
],
[
8.77862,
5.07005,
15.63969
],
[
5.26862,
5.07005,
15.63969
],
[
0.00477,
0.00604,
18.41183
],
[
3.51477,
0.00604,
18.41183
],
[
1.75977,
3.04579,
18.41183
],
[
5.26977,
3.04579,
18.41183
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Lu16",
"chemical_formula_reduced": "Lu",
"dimension_types": [
1,
1,
0
],
"elements": [
"Lu"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3NQ==",
"lattice_vectors": [
[
7.02,
0,
0
],
[
3.51,
6.079498335,
0
],
[
0,
0,
28.345025
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Lu"
],
"concentration": [
1
],
"mass": null,
"name": "Lu",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu"
],
"system_name": "star"
}
] |
[
-60.57347677
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.02,
2.0265,
10
],
[
3.51,
2.0265,
10
],
[
8.775,
5.06625,
10
],
[
5.265,
5.06625,
10
],
[
0,
0,
12.78167
],
[
3.51,
0,
12.78167
],
[
1.755,
3.03975,
12.78167
],
[
5.265,
3.03975,
12.78167
],
[
7.02093,
2.03215,
15.63508
],
[
3.5109,
2.02758,
15.60436
],
[
8.77207,
5.06513,
15.63533
],
[
5.26984,
5.06511,
15.63516
],
[
0.00153,
0.00183,
18.32999
],
[
3.51149,
0.06976,
18.4505
],
[
1.81528,
3.00759,
18.45036
],
[
5.20784,
3.00767,
18.45009
],
[
3.51181,
2.02867,
19.53279
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HLu16",
"chemical_formula_reduced": "HLu16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Lu"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMw==",
"lattice_vectors": [
[
7.02,
0,
0
],
[
3.51,
6.079498335,
0
],
[
0,
0,
28.345025
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Lu"
],
"concentration": [
1
],
"mass": null,
"name": "Lu",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"Lu",
"H"
],
"system_name": "Hstar"
}
] |
[
-64.91536342
] |
[] |
[] |
[] |
[] | 51
| -0.846191
| -60.573477
| -3.495696
| -64.915363
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.083751
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.71529,
0,
10
],
[
1.35765,
2.35151,
10
],
[
4.07294,
2.35151,
10
],
[
1.35765,
0.78384,
12.21703
],
[
4.07294,
0.78384,
12.21703
],
[
2.71529,
3.13535,
12.21703
],
[
5.43058,
3.13535,
12.21703
],
[
5.431,
1.56651,
14.44887
],
[
2.71571,
1.56651,
14.44887
],
[
6.78864,
3.91802,
14.44887
],
[
4.07335,
3.91802,
14.44887
],
[
2.71578,
4.70135,
16.67266
],
[
5.43107,
4.70135,
16.67266
],
[
1.35813,
2.34984,
16.67266
],
[
4.07342,
2.34984,
16.67266
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Ir16",
"chemical_formula_reduced": "Ir",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ir"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4MQ==",
"lattice_vectors": [
[
5.43058008,
0,
0
],
[
2.71529004,
4.703020306,
0
],
[
0,
0,
26.651075101
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ir"
],
"concentration": [
1
],
"mass": null,
"name": "Ir",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
],
"system_name": "star"
}
] |
[
-124.61256194
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.71529,
0,
10
],
[
1.35765,
2.35151,
10
],
[
4.07294,
2.35151,
10
],
[
1.35765,
0.78384,
12.21703
],
[
4.07294,
0.78384,
12.21703
],
[
2.71529,
3.13535,
12.21703
],
[
5.43058,
3.13535,
12.21703
],
[
5.43098,
1.56739,
14.44711
],
[
2.71494,
1.56739,
14.44711
],
[
6.78824,
3.91912,
14.44526
],
[
4.07296,
3.91953,
14.4471
],
[
-0.02472,
-0.01445,
16.69644
],
[
2.7401,
-0.01445,
16.69643
],
[
1.35769,
2.38,
16.69647
],
[
4.07298,
2.35137,
16.66494
],
[
1.35759,
0.78402,
17.72153
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HIr16",
"chemical_formula_reduced": "HIr16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Ir"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3OQ==",
"lattice_vectors": [
[
5.43058008,
0,
0
],
[
2.71529004,
4.703020306,
0
],
[
0,
0,
26.651075101
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ir"
],
"concentration": [
1
],
"mass": null,
"name": "Ir",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"H"
],
"system_name": "Hstar"
}
] |
[
-128.19200904
] |
[] |
[] |
[] |
[] | 52
| -0.083751
| -124.612562
| -3.495696
| -128.192009
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.92973
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.4,
1.84752,
10
],
[
3.2,
1.84752,
10
],
[
8,
4.6188,
10
],
[
4.8,
4.6188,
10
],
[
0,
0,
12.5312
],
[
3.2,
0,
12.5312
],
[
1.6,
2.77128,
12.5312
],
[
4.8,
2.77128,
12.5312
],
[
6.39739,
1.84731,
15.19646
],
[
3.19739,
1.84731,
15.19646
],
[
7.99739,
4.61859,
15.19646
],
[
4.79739,
4.61859,
15.19646
],
[
9.59724,
5.54237,
17.57431
],
[
6.39724,
5.54237,
17.57431
],
[
7.99724,
2.77109,
17.57431
],
[
4.79724,
2.77109,
17.57431
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Hf16",
"chemical_formula_reduced": "Hf",
"dimension_types": [
1,
1,
0
],
"elements": [
"Hf"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4MA==",
"lattice_vectors": [
[
6.4,
0,
0
],
[
3.2,
5.542562584,
0
],
[
0,
0,
27.5936
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Hf"
],
"concentration": [
1
],
"mass": null,
"name": "Hf",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf"
],
"system_name": "star"
}
] |
[
-145.04630301
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.4,
1.84752,
10
],
[
3.2,
1.84752,
10
],
[
8,
4.6188,
10
],
[
4.8,
4.6188,
10
],
[
0,
0,
12.5312
],
[
3.2,
0,
12.5312
],
[
1.6,
2.77128,
12.5312
],
[
4.8,
2.77128,
12.5312
],
[
6.3989,
1.8567,
15.19947
],
[
3.19892,
1.84745,
15.17209
],
[
7.99092,
4.61412,
15.19945
],
[
4.80694,
4.61408,
15.19949
],
[
9.59875,
5.54247,
17.55599
],
[
3.19876,
0.04774,
17.61491
],
[
1.64015,
2.7473,
17.61488
],
[
4.75729,
2.74726,
17.61496
],
[
3.19857,
1.84742,
18.72082
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HHf16",
"chemical_formula_reduced": "HHf16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Hf"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI1NA==",
"lattice_vectors": [
[
6.4,
0,
0
],
[
3.2,
5.542562584,
0
],
[
0,
0,
27.5936
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Hf"
],
"concentration": [
1
],
"mass": null,
"name": "Hf",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"H"
],
"system_name": "Hstar"
}
] |
[
-149.47172823
] |
[] |
[] |
[] |
[] | 56
| -0.92973
| -145.046303
| -3.495696
| -149.471728
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.283573
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.48,
1.58194,
10
],
[
2.74,
1.58194,
10
],
[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.16323
],
[
2.74,
0,
12.16323
],
[
1.37,
2.37291,
12.16323
],
[
4.11,
2.37291,
12.16323
],
[
5.47996,
1.58194,
14.35628
],
[
2.73996,
1.58194,
14.35628
],
[
6.84996,
3.95485,
14.35628
],
[
4.10996,
3.95485,
14.35628
],
[
8.21995,
4.74574,
16.47723
],
[
5.47995,
4.74574,
16.47723
],
[
6.84995,
2.37283,
16.47723
],
[
4.10995,
2.37283,
16.47723
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Os16",
"chemical_formula_reduced": "Os",
"dimension_types": [
1,
1,
0
],
"elements": [
"Os"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0MQ==",
"lattice_vectors": [
[
5.48,
0,
0
],
[
2.74,
4.745819213,
0
],
[
0,
0,
26.48969
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Os"
],
"concentration": [
1
],
"mass": null,
"name": "Os",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os"
],
"system_name": "star"
}
] |
[
-160.63134314
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.48,
1.58194,
10
],
[
2.74,
1.58194,
10
],
[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.16323
],
[
2.74,
0,
12.16323
],
[
1.37,
2.37291,
12.16323
],
[
4.11,
2.37291,
12.16323
],
[
5.48,
1.57997,
14.34609
],
[
2.74,
1.58194,
14.34371
],
[
6.8517,
3.95583,
14.34609
],
[
4.1083,
3.95583,
14.34609
],
[
5.48,
0,
16.46192
],
[
2.74,
-0.03946,
16.49184
],
[
1.33582,
2.39264,
16.49184
],
[
4.14418,
2.39264,
16.49184
],
[
2.74001,
1.58195,
17.54273
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HOs16",
"chemical_formula_reduced": "HOs16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Os"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2OA==",
"lattice_vectors": [
[
5.48,
0,
0
],
[
2.74,
4.745819213,
0
],
[
0,
0,
26.48969
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Os"
],
"concentration": [
1
],
"mass": null,
"name": "Os",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
"H"
],
"system_name": "Hstar"
}
] |
[
-164.41061156
] |
[] |
[] |
[] |
[] | 58
| -0.283573
| -160.631343
| -3.495696
| -164.410612
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.476387
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.48,
1.58194,
10
],
[
2.74,
1.58194,
10
],
[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.19748
],
[
2.74,
0,
12.19748
],
[
1.37,
2.37291,
12.19748
],
[
4.11,
2.37291,
12.19748
],
[
5.47888,
1.5849,
14.53101
],
[
2.73888,
1.5849,
14.53101
],
[
6.84888,
3.95781,
14.53101
],
[
4.10888,
3.95781,
14.53101
],
[
5.47875,
0.00309,
16.57561
],
[
2.73875,
0.00309,
16.57561
],
[
6.84875,
2.376,
16.57561
],
[
4.10875,
2.376,
16.57561
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Tc16",
"chemical_formula_reduced": "Tc",
"dimension_types": [
1,
1,
0
],
"elements": [
"Tc"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIwMA==",
"lattice_vectors": [
[
5.48,
0,
0
],
[
2.74,
4.745819213,
0
],
[
0,
0,
26.59244
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Tc"
],
"concentration": [
1
],
"mass": null,
"name": "Tc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc"
],
"system_name": "star"
}
] |
[
-149.32625609
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.48,
1.58194,
10
],
[
2.74,
1.58194,
10
],
[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.19748
],
[
2.74,
0,
12.19748
],
[
1.37,
2.37291,
12.19748
],
[
4.11,
2.37291,
12.19748
],
[
5.47954,
1.58477,
14.52612
],
[
2.73955,
1.5831,
14.55015
],
[
6.84808,
3.95517,
14.52613
],
[
4.11102,
3.95517,
14.52614
],
[
5.47955,
0.00117,
16.58195
],
[
2.73953,
-0.03787,
16.58866
],
[
1.33558,
2.3937,
16.58863
],
[
4.14344,
2.39368,
16.58864
],
[
2.73941,
1.58344,
17.65119
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HTc16",
"chemical_formula_reduced": "HTc16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Tc"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzOQ==",
"lattice_vectors": [
[
5.48,
0,
0
],
[
2.74,
4.745819213,
0
],
[
0,
0,
26.59244
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Tc"
],
"concentration": [
1
],
"mass": null,
"name": "Tc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"H"
],
"system_name": "Hstar"
}
] |
[
-153.29833879
] |
[] |
[] |
[] |
[] | 60
| -0.476387
| -149.326256
| -3.495696
| -153.298339
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.928691
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.9,
1.70318,
10
],
[
2.95,
1.70318,
10
],
[
7.375,
4.25796,
10
],
[
4.425,
4.25796,
10
],
[
0,
0,
12.3423
],
[
2.95,
0,
12.3423
],
[
1.475,
2.55477,
12.3423
],
[
4.425,
2.55477,
12.3423
],
[
5.9031,
1.70735,
14.77009
],
[
2.9531,
1.70735,
14.77009
],
[
7.3781,
4.26212,
14.77009
],
[
4.4281,
4.26212,
14.77009
],
[
0.00354,
0.00485,
16.93885
],
[
2.95354,
0.00485,
16.93885
],
[
1.47854,
2.55962,
16.93885
],
[
4.42854,
2.55962,
16.93885
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Ti16",
"chemical_formula_reduced": "Ti",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ti"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzMA==",
"lattice_vectors": [
[
5.9,
0,
0
],
[
2.95,
5.109549882,
0
],
[
0,
0,
27.0269
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti"
],
"system_name": "star"
}
] |
[
-110.50119054
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.9,
1.70318,
10
],
[
2.95,
1.70318,
10
],
[
7.375,
4.25796,
10
],
[
4.425,
4.25796,
10
],
[
0,
0,
12.3423
],
[
2.95,
0,
12.3423
],
[
1.475,
2.55477,
12.3423
],
[
4.425,
2.55477,
12.3423
],
[
5.90154,
1.72506,
14.77151
],
[
2.95149,
1.70519,
14.73698
],
[
7.35899,
4.2499,
14.77113
],
[
4.44385,
4.25005,
14.77136
],
[
0.00138,
0.00188,
16.9058
],
[
2.95181,
0.05765,
16.97813
],
[
1.52471,
2.52955,
16.97816
],
[
4.37878,
2.52947,
16.97821
],
[
2.95174,
1.70554,
18.08008
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HTi16",
"chemical_formula_reduced": "HTi16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Ti"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0Mg==",
"lattice_vectors": [
[
5.9,
0,
0
],
[
2.95,
5.109549882,
0
],
[
0,
0,
27.0269
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"H"
],
"system_name": "Hstar"
}
] |
[
-114.92557758
] |
[] |
[] |
[] |
[] | 62
| -0.928691
| -110.501191
| -3.495696
| -114.925578
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.260277
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.68701,
0,
10
],
[
1.3435,
2.32702,
10
],
[
4.03051,
2.32702,
10
],
[
1.3435,
0.77567,
12.19393
],
[
4.03051,
0.77567,
12.19393
],
[
2.68701,
3.10269,
12.19393
],
[
5.37401,
3.10269,
12.19393
],
[
5.37507,
1.55065,
14.40114
],
[
2.68807,
1.55065,
14.40114
],
[
6.71858,
3.87767,
14.40114
],
[
4.03157,
3.87767,
14.40114
],
[
2.68916,
4.65281,
16.60919
],
[
5.37616,
4.65281,
16.60919
],
[
1.34565,
2.32579,
16.60919
],
[
4.03266,
2.32579,
16.60919
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Rh16",
"chemical_formula_reduced": "Rh",
"dimension_types": [
1,
1,
0
],
"elements": [
"Rh"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI1Mw==",
"lattice_vectors": [
[
5.374011537,
0,
0
],
[
2.687005769,
4.654030511,
0
],
[
0,
0,
26.581793069
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Rh"
],
"concentration": [
1
],
"mass": null,
"name": "Rh",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
],
"system_name": "star"
}
] |
[
-100.4790872
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.68701,
0,
10
],
[
1.3435,
2.32702,
10
],
[
4.03051,
2.32702,
10
],
[
1.3435,
0.77567,
12.19393
],
[
4.03051,
0.77567,
12.19393
],
[
2.68701,
3.10269,
12.19393
],
[
5.37401,
3.10269,
12.19393
],
[
5.3734,
1.55169,
14.40408
],
[
2.6879,
1.55169,
14.40408
],
[
6.71766,
3.87827,
14.39761
],
[
4.03065,
3.87741,
14.40408
],
[
-0.02032,
-0.01206,
16.63223
],
[
2.70792,
-0.01208,
16.63223
],
[
1.34378,
2.35064,
16.63223
],
[
4.03079,
2.32685,
16.61181
],
[
1.3439,
0.77544,
17.6157
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HRh16",
"chemical_formula_reduced": "HRh16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Rh"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3NA==",
"lattice_vectors": [
[
5.374011537,
0,
0
],
[
2.687005769,
4.654030511,
0
],
[
0,
0,
26.581793069
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Rh"
],
"concentration": [
1
],
"mass": null,
"name": "Rh",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"H"
],
"system_name": "Hstar"
}
] |
[
-104.23505995
] |
[] |
[] |
[] |
[] | 63
| -0.260277
| -100.479087
| -3.495696
| -104.23506
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.3542
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.75065,
0,
10
],
[
1.37532,
2.38213,
10
],
[
4.12597,
2.38213,
10
],
[
1.37532,
0.79404,
12.24589
],
[
4.12597,
0.79404,
12.24589
],
[
2.75065,
3.17617,
12.24589
],
[
5.50129,
3.17617,
12.24589
],
[
5.50297,
1.58528,
14.58303
],
[
2.75232,
1.58528,
14.58303
],
[
6.87829,
3.96741,
14.58303
],
[
4.12765,
3.96741,
14.58303
],
[
2.75471,
4.75827,
16.93084
],
[
5.50535,
4.75827,
16.93084
],
[
1.37939,
2.37614,
16.93084
],
[
4.13003,
2.37614,
16.93084
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Pd16",
"chemical_formula_reduced": "Pd",
"dimension_types": [
1,
1,
0
],
"elements": [
"Pd"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI1OQ==",
"lattice_vectors": [
[
5.501290758,
0,
0
],
[
2.750645379,
4.76425755,
0
],
[
0,
0,
26.737677641
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
],
"system_name": "star"
}
] |
[
-70.35941864
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.75065,
0,
10
],
[
1.37532,
2.38213,
10
],
[
4.12597,
2.38213,
10
],
[
1.37532,
0.79404,
12.24589
],
[
4.12597,
0.79404,
12.24589
],
[
2.75065,
3.17617,
12.24589
],
[
5.50129,
3.17617,
12.24589
],
[
5.50322,
1.58605,
14.58181
],
[
2.75071,
1.58606,
14.58178
],
[
6.87761,
3.96871,
14.59939
],
[
4.12696,
3.96977,
14.58175
],
[
-0.01317,
-0.01176,
16.9577
],
[
2.76775,
-0.01174,
16.95764
],
[
1.37731,
2.39664,
16.95777
],
[
4.12796,
2.37911,
16.92096
],
[
1.37745,
0.7908,
17.80669
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HPd16",
"chemical_formula_reduced": "HPd16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Pd"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2Ng==",
"lattice_vectors": [
[
5.501290758,
0,
0
],
[
2.750645379,
4.76425755,
0
],
[
0,
0,
26.737677641
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"H"
],
"system_name": "Hstar"
}
] |
[
-74.20931412
] |
[] |
[] |
[] |
[] | 65
| -0.3542
| -70.359419
| -3.495696
| -74.209314
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| 0.335308
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.885,
0,
10
],
[
1.4425,
2.49848,
10
],
[
4.32749,
2.49848,
10
],
[
1.4425,
0.83283,
12.35559
],
[
4.32749,
0.83283,
12.35559
],
[
2.885,
3.33131,
12.35559
],
[
5.76999,
3.33131,
12.35559
],
[
5.78395,
1.67707,
14.86175
],
[
2.89896,
1.67707,
14.86175
],
[
7.22645,
4.17555,
14.86175
],
[
4.34145,
4.17555,
14.86175
],
[
0.0265,
0.01964,
17.4451
],
[
2.91149,
0.01964,
17.4451
],
[
1.469,
2.51812,
17.4451
],
[
4.35399,
2.51812,
17.4451
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Au16",
"chemical_formula_reduced": "Au",
"dimension_types": [
1,
1,
0
],
"elements": [
"Au"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIyMw==",
"lattice_vectors": [
[
5.769991334,
0,
0
],
[
2.884995667,
4.996959075,
0
],
[
0,
0,
27.066767295
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Au"
],
"concentration": [
1
],
"mass": null,
"name": "Au",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
],
"system_name": "star"
}
] |
[
-40.26915402
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.885,
0,
10
],
[
1.4425,
2.49848,
10
],
[
4.32749,
2.49848,
10
],
[
1.4425,
0.83283,
12.35559
],
[
4.32749,
0.83283,
12.35559
],
[
2.885,
3.33131,
12.35559
],
[
5.76999,
3.33131,
12.35559
],
[
5.7832,
1.67094,
14.84545
],
[
2.89091,
1.67084,
14.84482
],
[
7.22212,
4.1715,
14.96917
],
[
4.33714,
4.1755,
14.84562
],
[
-0.01523,
-0.00556,
17.56294
],
[
2.93685,
-0.00517,
17.56606
],
[
1.46115,
2.55054,
17.56645
],
[
4.34582,
2.5123,
17.34066
],
[
1.46002,
0.84598,
18.35261
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HAu16",
"chemical_formula_reduced": "Au16H",
"dimension_types": [
1,
1,
1
],
"elements": [
"Au",
"H"
],
"elements_ratios": [
0.9411764705882353,
0.058823529411764705
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIwOQ==",
"lattice_vectors": [
[
5.769991334,
0,
0
],
[
2.884995667,
4.996959075,
0
],
[
0,
0,
27.066767295
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"Au"
],
"concentration": [
1
],
"mass": null,
"name": "Au",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"H"
],
"system_name": "Hstar"
}
] |
[
-43.42954122
] |
[] |
[] |
[] |
[] | 67
| 0.335308
| -40.269154
| -3.495696
| -43.429541
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.624529
|
[
1,
1,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.74,
2.0294,
10
],
[
2.87,
2.0294,
10
],
[
4.305,
0,
10
],
[
1.435,
0,
10
],
[
0,
0,
12.0294
],
[
2.87,
0,
12.0294
],
[
1.435,
2.0294,
12.0294
],
[
4.305,
2.0294,
12.0294
],
[
5.74004,
2.0307,
14.08584
],
[
2.87004,
2.0307,
14.08584
],
[
4.30504,
0.00131,
14.08584
],
[
1.43504,
0.00131,
14.08584
],
[
5.73968,
0.00217,
16.1035
],
[
2.86968,
0.00217,
16.1035
],
[
7.17468,
2.03157,
16.1035
],
[
4.30468,
2.03157,
16.1035
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Fe16",
"chemical_formula_reduced": "Fe",
"dimension_types": [
1,
1,
0
],
"elements": [
"Fe"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4Ng==",
"lattice_vectors": [
[
5.74,
0,
0
],
[
2.87,
4.058792924,
0
],
[
0,
0,
26.088189386
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe"
],
"system_name": "star"
}
] |
[
-117.88973187
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
5.74,
2.0294,
10
],
[
2.87,
2.0294,
10
],
[
4.305,
0,
10
],
[
1.435,
0,
10
],
[
0,
0,
12.0294
],
[
2.87,
0,
12.0294
],
[
1.435,
2.0294,
12.0294
],
[
4.305,
2.0294,
12.0294
],
[
5.73974,
2.03038,
14.0852
],
[
2.87022,
2.03039,
14.08519
],
[
4.30497,
-0.00194,
14.09932
],
[
1.43498,
-0.00099,
14.08039
],
[
-0.00626,
0.00597,
16.11595
],
[
2.87615,
0.00594,
16.11595
],
[
1.43496,
2.03592,
16.10658
],
[
4.30494,
2.02012,
16.10489
],
[
1.43495,
0.50327,
17.07335
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HFe16",
"chemical_formula_reduced": "Fe16H",
"dimension_types": [
1,
1,
1
],
"elements": [
"Fe",
"H"
],
"elements_ratios": [
0.9411764705882353,
0.058823529411764705
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0Nw==",
"lattice_vectors": [
[
5.74,
0,
0
],
[
2.87,
4.058792924,
0
],
[
0,
0,
26.088189386
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"H"
],
"system_name": "Hstar"
}
] |
[
-122.00995669
] |
[] |
[] |
[] |
[] | 68
| -0.624529
| -117.889732
| -3.495696
| -122.009957
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| 0.355377
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.89207,
0,
10
],
[
1.44603,
2.5046,
10
],
[
4.3381,
2.5046,
10
],
[
1.44603,
0.83487,
12.36136
],
[
4.3381,
0.83487,
12.36136
],
[
2.89207,
3.33947,
12.36136
],
[
5.78413,
3.33947,
12.36136
],
[
5.78569,
1.66521,
14.82379
],
[
2.89362,
1.66521,
14.82379
],
[
7.23172,
4.16981,
14.82379
],
[
4.33966,
4.16981,
14.82379
],
[
2.89368,
5.00197,
17.31768
],
[
5.78575,
5.00197,
17.31768
],
[
1.44765,
2.49736,
17.31768
],
[
4.33971,
2.49736,
17.31768
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Ag16",
"chemical_formula_reduced": "Ag",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ag"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4OQ==",
"lattice_vectors": [
[
5.78413347,
0,
0
],
[
2.892066735,
5.009206524,
0
],
[
0,
0,
27.084087803
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ag"
],
"concentration": [
1
],
"mass": null,
"name": "Ag",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag"
],
"system_name": "star"
}
] |
[
-32.93910127
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.89207,
0,
10
],
[
1.44603,
2.5046,
10
],
[
4.3381,
2.5046,
10
],
[
1.44603,
0.83487,
12.36136
],
[
4.3381,
0.83487,
12.36136
],
[
2.89207,
3.33947,
12.36136
],
[
5.78413,
3.33947,
12.36136
],
[
5.78736,
1.6661,
14.80011
],
[
2.88977,
1.66607,
14.80013
],
[
7.23069,
4.17215,
14.94307
],
[
4.33859,
4.17568,
14.80018
],
[
-0.01085,
-0.01077,
17.39911
],
[
2.90504,
-0.01084,
17.39924
],
[
1.44704,
2.51396,
17.39866
],
[
4.33909,
2.5007,
17.22789
],
[
1.44723,
0.83023,
18.31542
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HAg16",
"chemical_formula_reduced": "Ag16H",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ag",
"H"
],
"elements_ratios": [
0.9411764705882353,
0.058823529411764705
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIyNA==",
"lattice_vectors": [
[
5.78413347,
0,
0
],
[
2.892066735,
5.009206524,
0
],
[
0,
0,
27.084087803
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ag"
],
"concentration": [
1
],
"mass": null,
"name": "Ag",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"H"
],
"system_name": "Hstar"
}
] |
[
-36.07942002
] |
[] |
[] |
[] |
[] | 70
| 0.355377
| -32.939101
| -3.495696
| -36.07942
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.773031
|
[
1,
1,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.04,
2.13546,
10
],
[
3.02,
2.13546,
10
],
[
4.53,
0,
10
],
[
1.51,
0,
10
],
[
0,
0,
12.13546
],
[
3.02,
0,
12.13546
],
[
1.51,
2.13546,
12.13546
],
[
4.53,
2.13546,
12.13546
],
[
6.03989,
2.13532,
14.24036
],
[
3.01989,
2.13532,
14.24036
],
[
7.54989,
4.27078,
14.24036
],
[
4.52989,
4.27078,
14.24036
],
[
9.05974,
4.27069,
16.20589
],
[
6.03974,
4.27069,
16.20589
],
[
7.54974,
2.13523,
16.20589
],
[
4.52974,
2.13523,
16.20589
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "V16",
"chemical_formula_reduced": "V",
"dimension_types": [
1,
1,
0
],
"elements": [
"V"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIwMw==",
"lattice_vectors": [
[
6.04,
0,
0
],
[
3.02,
4.270924958,
0
],
[
0,
0,
26.406387438
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"V"
],
"concentration": [
1
],
"mass": null,
"name": "V",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V"
],
"system_name": "star"
}
] |
[
-127.95201591
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.04,
2.13546,
10
],
[
3.02,
2.13546,
10
],
[
4.53,
0,
10
],
[
1.51,
0,
10
],
[
0,
0,
12.13546
],
[
3.02,
0,
12.13546
],
[
1.51,
2.13546,
12.13546
],
[
4.53,
2.13546,
12.13546
],
[
6.0424,
2.13171,
14.2466
],
[
3.01751,
2.13171,
14.2466
],
[
4.52996,
0.00083,
14.20633
],
[
1.50995,
-0.00311,
14.25483
],
[
0.02679,
0.01576,
16.2549
],
[
2.99305,
0.01575,
16.25489
],
[
1.50993,
2.14737,
16.21975
],
[
4.52992,
2.05961,
16.19401
],
[
1.50993,
0.56119,
17.32361
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HV16",
"chemical_formula_reduced": "HV16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"V"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0NA==",
"lattice_vectors": [
[
6.04,
0,
0
],
[
3.02,
4.270924958,
0
],
[
0,
0,
26.406387438
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"V"
],
"concentration": [
1
],
"mass": null,
"name": "V",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"H"
],
"system_name": "Hstar"
}
] |
[
-132.22074292
] |
[] |
[] |
[] |
[] | 72
| -0.773031
| -127.952016
| -3.495696
| -132.220743
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.364441
|
[
1,
1,
1
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.48902,
0,
10
],
[
1.24451,
2.15555,
10
],
[
3.73352,
2.15555,
10
],
[
1.24451,
0.71852,
12.03227
],
[
3.73352,
0.71852,
12.03227
],
[
2.48902,
2.87407,
12.03227
],
[
4.97803,
2.87407,
12.03227
],
[
4.97774,
1.435,
14.09456
],
[
2.48872,
1.435,
14.09456
],
[
6.22225,
3.59055,
14.09456
],
[
3.73323,
3.59055,
14.09456
],
[
2.48873,
4.30788,
16.13424
],
[
4.97775,
4.30788,
16.13424
],
[
1.24423,
2.15233,
16.13424
],
[
3.73324,
2.15233,
16.13424
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Ni16",
"chemical_formula_reduced": "Ni",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ni"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2MQ==",
"lattice_vectors": [
[
4.97803174,
0,
0
],
[
2.48901587,
4.311101947,
0
],
[
0,
0,
26.096818843
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ni"
],
"concentration": [
1
],
"mass": null,
"name": "Ni",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"
],
"system_name": "star"
}
] |
[
-74.68039728
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
10
],
[
2.48902,
0,
10
],
[
1.24451,
2.15555,
10
],
[
3.73352,
2.15555,
10
],
[
1.24451,
0.71852,
12.03227
],
[
3.73352,
0.71852,
12.03227
],
[
2.48902,
2.87407,
12.03227
],
[
4.97803,
2.87407,
12.03227
],
[
4.97802,
1.43639,
14.08893
],
[
2.4889,
1.43639,
14.08893
],
[
6.22247,
3.59194,
14.11408
],
[
3.73346,
3.59203,
14.08893
],
[
-0.00677,
-0.00492,
16.15997
],
[
2.49555,
-0.00492,
16.15998
],
[
1.2444,
2.16209,
16.16
],
[
3.73341,
2.15448,
16.11738
],
[
1.24437,
0.71721,
17.08153
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HNi16",
"chemical_formula_reduced": "HNi16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Ni"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2Mw==",
"lattice_vectors": [
[
4.97803174,
0,
0
],
[
2.48901587,
4.311101947,
0
],
[
0,
0,
26.096818843
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ni"
],
"concentration": [
1
],
"mass": null,
"name": "Ni",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"H"
],
"system_name": "Hstar"
}
] |
[
-78.54053346
] |
[] |
[] |
[] |
[] | 74
| -0.364441
| -74.680397
| -3.495696
| -78.540533
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.531364
|
[
1,
1,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.32,
2.23446,
10
],
[
3.16,
2.23446,
10
],
[
4.74,
0,
10
],
[
1.58,
0,
10
],
[
0,
0,
12.23446
],
[
3.16,
0,
12.23446
],
[
1.58,
2.23446,
12.23446
],
[
4.74,
2.23446,
12.23446
],
[
6.31966,
2.23453,
14.509
],
[
3.15966,
2.23453,
14.509
],
[
4.73966,
0.00007,
14.509
],
[
1.57966,
0.00007,
14.509
],
[
6.31958,
0.00006,
16.69462
],
[
3.15958,
0.00006,
16.69462
],
[
7.89958,
2.23452,
16.69462
],
[
4.73958,
2.23452,
16.69462
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "W16",
"chemical_formula_reduced": "W",
"dimension_types": [
1,
1,
0
],
"elements": [
"W"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIwMg==",
"lattice_vectors": [
[
6.32,
0,
0
],
[
3.16,
4.468914857,
0
],
[
0,
0,
26.703372286
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"W"
],
"concentration": [
1
],
"mass": null,
"name": "W",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W"
],
"system_name": "star"
}
] |
[
-188.39664124
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.32,
2.23446,
10
],
[
3.16,
2.23446,
10
],
[
4.74,
0,
10
],
[
1.58,
0,
10
],
[
0,
0,
12.23446
],
[
3.16,
0,
12.23446
],
[
1.58,
2.23446,
12.23446
],
[
4.74,
2.23446,
12.23446
],
[
6.32117,
2.23426,
14.50974
],
[
3.15879,
2.23426,
14.50974
],
[
4.73998,
-0.00857,
14.50623
],
[
1.57998,
-0.00016,
14.51026
],
[
-0.01447,
-0.02434,
16.714
],
[
3.1744,
-0.02433,
16.714
],
[
1.57996,
2.249,
16.7096
],
[
4.73997,
2.21828,
16.68499
],
[
1.57994,
0.6618,
17.80512
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HW16",
"chemical_formula_reduced": "HW16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"W"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI4Nw==",
"lattice_vectors": [
[
6.32,
0,
0
],
[
3.16,
4.468914857,
0
],
[
0,
0,
26.703372286
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"W"
],
"concentration": [
1
],
"mass": null,
"name": "W",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"W",
"H"
],
"system_name": "Hstar"
}
] |
[
-192.42370133
] |
[] |
[] |
[] |
[] | 75
| -0.531364
| -188.396641
| -3.495696
| -192.423701
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.555055
|
[
1,
1,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.3,
2.22739,
10
],
[
3.15,
2.22739,
10
],
[
4.725,
0,
10
],
[
1.575,
0,
10
],
[
0,
0,
12.22739
],
[
3.15,
0,
12.22739
],
[
1.575,
2.22739,
12.22739
],
[
4.725,
2.22739,
12.22739
],
[
6.30132,
2.22698,
14.48627
],
[
3.15132,
2.22698,
14.48627
],
[
7.87632,
4.45437,
14.48627
],
[
4.72632,
4.45437,
14.48627
],
[
3.15274,
4.4535,
16.63271
],
[
6.30274,
4.4535,
16.63271
],
[
1.57774,
2.22611,
16.63271
],
[
4.72774,
2.22611,
16.63271
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Mo16",
"chemical_formula_reduced": "Mo",
"dimension_types": [
1,
1,
0
],
"elements": [
"Mo"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIxOA==",
"lattice_vectors": [
[
6.3,
0,
0
],
[
3.15,
4.454772721,
0
],
[
0,
0,
26.682159082
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Mo"
],
"concentration": [
1
],
"mass": null,
"name": "Mo",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo"
],
"system_name": "star"
}
] |
[
-156.59954953
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.3,
2.22739,
10
],
[
3.15,
2.22739,
10
],
[
4.725,
0,
10
],
[
1.575,
0,
10
],
[
0,
0,
12.22739
],
[
3.15,
0,
12.22739
],
[
1.575,
2.22739,
12.22739
],
[
4.725,
2.22739,
12.22739
],
[
6.3031,
2.22654,
14.49055
],
[
3.14732,
2.22654,
14.49054
],
[
7.87521,
4.44494,
14.47155
],
[
1.57521,
0.00133,
14.48688
],
[
3.14748,
4.4252,
16.65884
],
[
6.30347,
4.42518,
16.65886
],
[
1.57546,
2.26477,
16.65804
],
[
4.72545,
2.20291,
16.61899
],
[
1.57559,
0.66027,
17.76403
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HMo16",
"chemical_formula_reduced": "HMo16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Mo"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI2Nw==",
"lattice_vectors": [
[
6.3,
0,
0
],
[
3.15,
4.454772721,
0
],
[
0,
0,
26.682159082
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Mo"
],
"concentration": [
1
],
"mass": null,
"name": "Mo",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"H"
],
"system_name": "Hstar"
}
] |
[
-160.65029996
] |
[] |
[] |
[] |
[] | 77
| -0.555055
| -156.59955
| -3.495696
| -160.6503
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-BalzarettiDensity2024
|
0.5H2(g) + * -> H*
| -0.918779
|
[
0,
0,
0
] |
{}
|
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.62,
1.91103,
10
],
[
3.31,
1.91103,
10
],
[
8.275,
4.77757,
10
],
[
4.965,
4.77757,
10
],
[
0,
0,
12.63807
],
[
3.31,
0,
12.63807
],
[
1.655,
2.86654,
12.63807
],
[
4.965,
2.86654,
12.63807
],
[
6.62308,
1.91432,
15.32863
],
[
3.31308,
1.91432,
15.32863
],
[
8.27808,
4.78086,
15.32863
],
[
4.96808,
4.78086,
15.32863
],
[
0.00431,
0.00452,
17.90393
],
[
3.31431,
0.00452,
17.90393
],
[
1.65931,
2.87106,
17.90393
],
[
4.96931,
2.87106,
17.90393
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Sc16",
"chemical_formula_reduced": "Sc",
"dimension_types": [
1,
1,
0
],
"elements": [
"Sc"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI0MA==",
"lattice_vectors": [
[
6.62,
0,
0
],
[
3.31,
5.733088173,
0
],
[
0,
0,
27.91421
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Sc"
],
"concentration": [
1
],
"mass": null,
"name": "Sc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc"
],
"system_name": "star"
}
] |
[
-89.41789886
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
7.67656,
7.55,
7.55
],
[
8.42344,
7.55,
7.55
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3Mw==",
"lattice_vectors": [
[
15,
0.5,
0.5
],
[
0.5,
15,
0.5
],
[
0.5,
0.5,
15
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-6.99139133
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.62,
1.91103,
10
],
[
3.31,
1.91103,
10
],
[
8.275,
4.77757,
10
],
[
4.965,
4.77757,
10
],
[
0,
0,
12.63807
],
[
3.31,
0,
12.63807
],
[
1.655,
2.86654,
12.63807
],
[
4.965,
2.86654,
12.63807
],
[
6.62088,
1.91099,
15.32716
],
[
3.31086,
1.91193,
15.28946
],
[
8.27674,
4.779,
15.32736
],
[
4.96504,
4.77899,
15.32722
],
[
0.00138,
0.00145,
17.82216
],
[
3.31135,
0.07962,
17.93855
],
[
1.72401,
2.82891,
17.93847
],
[
4.89885,
2.82899,
17.93825
],
[
3.31161,
1.91273,
19.00745
]
],
"chemical_formula_anonymous": "AB16",
"chemical_formula_descriptive": "HSc16",
"chemical_formula_reduced": "HSc16",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Sc"
],
"elements_ratios": [
0.058823529411764705,
0.9411764705882353
],
"immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIzNQ==",
"lattice_vectors": [
[
6.62,
0,
0
],
[
3.31,
5.733088173,
0
],
[
0,
0,
27.91421
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 17,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sc"
],
"concentration": [
1
],
"mass": null,
"name": "Sc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"H"
],
"system_name": "Hstar"
}
] |
[
-93.83237325
] |
[] |
[] |
[] |
[] | 80
| -0.918779
| -89.417899
| -3.495696
| -93.832373
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.29281
|
[
1,
1,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.980368159855483,
1.980368159855483
],
[
1.980368159855483,
0,
1.980368159855483
],
[
1.980368159855483,
1.980368159855483,
0
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Pt3Ti",
"chemical_formula_reduced": "Pt3Ti",
"dimension_types": [
1,
1,
1
],
"elements": [
"Pt",
"Ti"
],
"elements_ratios": [
0.75,
0.25
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxNg==",
"lattice_vectors": [
[
3.9607367197109373,
0,
0
],
[
0,
3.9607367197109373,
0
],
[
0,
0,
3.9607367197109373
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Pt"
],
"concentration": [
1
],
"mass": null,
"name": "Pt",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Pt",
"Pt",
"Pt",
"Ti"
],
"system_name": "bulk"
}
] |
[
-10303.33539002668
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4003317009028655,
2.425445728358723,
9.999999292331042
],
[
1.4003317009028655,
2.425445728358723,
9.999999292331042
],
[
2.8006635018057238,
0,
9.999999292331042
],
[
2.8006635018057238,
1.616963785572484,
12.286731430506096
],
[
1.4003317009028655,
4.0424096139312,
12.286731430506096
],
[
-1.4003317009028655,
4.0424096139312,
12.286731430506096
],
[
0,
1.616963785572484,
12.286731430506096
],
[
2.9999997876993126e-7,
3.1915396741446287,
14.551194070257091
],
[
1.363623303500605,
0.829675941286405,
14.551193770257113
],
[
4.237704100110815,
0.8296754412864403,
14.551193570257128
],
[
2.8006637018057097,
3.2339273711449823,
14.461371376613567
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Pt9Ti3",
"chemical_formula_reduced": "Pt3Ti",
"dimension_types": [
1,
1,
0
],
"elements": [
"Pt",
"Ti"
],
"elements_ratios": [
0.75,
0.25
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg3OA==",
"lattice_vectors": [
[
5.601326603611477,
0,
0
],
[
-2.8006638018057024,
4.850891656717431,
0
],
[
0,
0,
24.57346326101216
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Pt"
],
"concentration": [
1
],
"mass": null,
"name": "Pt",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Pt",
"Pt",
"Pt",
"Ti",
"Pt",
"Pt",
"Pt",
"Ti",
"Pt",
"Pt",
"Pt",
"Ti"
],
"system_name": "star"
}
] |
[
-30903.93788358415
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999425015728
],
[
1.4003319009028512,
2.4254458283587157,
9.999999425015728
],
[
2.8006633018057383,
0,
9.999999425015728
],
[
4.200995202708589,
2.4254458283587157,
9.999999425015728
],
[
5.60132693974545,
3.233927772761918,
12.28673163050608
],
[
4.200995038842598,
0.8084819444032024,
12.28673163050608
],
[
2.800663637939711,
3.233927772761918,
12.28673163050608
],
[
1.4003317370368598,
0.8084819444032024,
12.28673163050608
],
[
2.825902619035665,
1.63043853557101,
14.58102570497843
],
[
4.169682562679128,
4.024432982108374,
14.459299408292967
],
[
5.576554717059398,
1.602697571672532,
14.542456720598667
],
[
7.02568767770533,
4.05751891068059,
14.580993489168094
],
[
5.958956447280714,
5.057263499435143,
15.62520727721693
]
],
"chemical_formula_anonymous": "AB3C9",
"chemical_formula_descriptive": "HPt9Ti3",
"chemical_formula_reduced": "HPt9Ti3",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Pt",
"Ti"
],
"elements_ratios": [
0.07692307692307693,
0.6923076923076923,
0.23076923076923078
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIyNTM0Mg==",
"lattice_vectors": [
[
5.601326603611477,
0,
0
],
[
2.8006638018057024,
4.850891656717431,
0
],
[
0,
0,
24.57346326101216
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pt"
],
"concentration": [
1
],
"mass": null,
"name": "Pt",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Pt",
"Ti",
"Pt",
"Pt",
"Pt",
"Ti",
"Pt",
"Pt",
"Pt",
"Ti",
"Pt",
"Pt",
"H"
],
"system_name": "Hstar"
}
] |
[
-30920.689561022016
] |
[] |
[] |
[] |
[] | 186
| -0.29281
| -30,903.937884
| -16.458868
| -30,920.689561
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.630291
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.890291866229903,
1.890291866229903,
0
],
[
1.890291866229903,
0,
2.211464643501501
],
[
0,
1.890291866229903,
2.211464643501501
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ag2V2",
"chemical_formula_reduced": "AgV",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ag",
"V"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3NA==",
"lattice_vectors": [
[
3.780583732459806,
0,
0
],
[
0,
3.780583732459806,
0
],
[
0,
0,
4.4229296870029735
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ag"
],
"concentration": [
1
],
"mass": null,
"name": "Ag",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"V"
],
"concentration": [
1
],
"mass": null,
"name": "V",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"V",
"V",
"Ag",
"Ag"
],
"system_name": "bulk"
}
] |
[
-12038.332185275995
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.673261010821603,
0,
9.999999292331042
],
[
1.3366305054108014,
2.583997917138476,
9.999999292331042
],
[
-1.3366305054108014,
2.583997917138476,
9.999999292331042
],
[
2.673261010821603,
1.3828038021432607,
12.287831830428223
],
[
0,
1.3828038021432607,
12.287831830428223
],
[
-1.3366305054108014,
3.966801719281736,
12.287831830428223
],
[
1.3366305054108014,
3.966801719281736,
12.287831830428223
],
[
0.00021669998466481368,
2.495685423388077,
14.281970989309176
],
[
2.6735030108044775,
2.4952054234220453,
14.282091189300669
],
[
4.0082831163462265,
0.03604129744946908,
14.785004653711042
],
[
1.3388744052520078,
0.036069697447459304,
14.784980953712719
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ag6V6",
"chemical_formula_reduced": "AgV",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ag",
"V"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU4Mg==",
"lattice_vectors": [
[
5.346521621643235,
0,
0
],
[
-2.6732608108216174,
5.1679956342769655,
0
],
[
0,
0,
24.575663260856476
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ag"
],
"concentration": [
1
],
"mass": null,
"name": "Ag",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"V"
],
"concentration": [
1
],
"mass": null,
"name": "V",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"V",
"V",
"Ag",
"Ag",
"V",
"V",
"Ag",
"Ag",
"V",
"V",
"Ag",
"Ag"
],
"system_name": "star"
}
] |
[
-36109.68717401139
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999113282419
],
[
-1.3366304054108087,
2.5839978171384828,
9.999999113282419
],
[
1.3366304054108087,
2.5839978171384828,
9.999999113282419
],
[
0,
5.1679956342769655,
9.999999113282419
],
[
2.6732608108216174,
1.3828037856847895,
12.287831630428238
],
[
1.3366304054108085,
3.9668016028232724,
12.287831630428238
],
[
-1.336630405410809,
3.9668016028232724,
12.287831630428238
],
[
0,
1.3828037856847895,
12.287831630428238
],
[
-0.07085956025441753,
2.5264970801288835,
14.30113425469269
],
[
1.3364839240846798,
0.12081392387706504,
14.711029751591793
],
[
4.0146808976271755,
-0.07286441799895496,
14.811746594915647
],
[
2.745744427810564,
2.528020186634222,
14.299453230174324
],
[
-1.335779324712989,
1.9983810171249288,
15.508117944274922
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HAg6V6",
"chemical_formula_reduced": "Ag6HV6",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ag",
"H",
"V"
],
"elements_ratios": [
0.46153846153846156,
0.07692307692307693,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE3Njc5Mg==",
"lattice_vectors": [
[
5.346521621643235,
0,
0
],
[
-2.6732608108216174,
5.1679956342769655,
0
],
[
0,
0,
24.575663260856476
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ag"
],
"concentration": [
1
],
"mass": null,
"name": "Ag",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"V"
],
"concentration": [
1
],
"mass": null,
"name": "V",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"V",
"Ag",
"Ag",
"V",
"V",
"Ag",
"Ag",
"V",
"V",
"Ag",
"Ag",
"V",
"H"
],
"system_name": "Hstar"
}
] |
[
-36126.776332746354
] |
[] |
[] |
[] |
[] | 187
| -0.630291
| -36,109.687174
| -16.458868
| -36,126.776333
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.809214
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.2834631384063906,
2.2834631384063906,
0
],
[
2.2834631384063906,
0,
1.6172397855529526
],
[
0,
2.2834631384063906,
1.6172397855529526
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Mo2Ta2",
"chemical_formula_reduced": "MoTa",
"dimension_types": [
1,
1,
1
],
"elements": [
"Mo",
"Ta"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3OA==",
"lattice_vectors": [
[
4.566926676812753,
0,
0
],
[
0,
4.566926676812753,
0
],
[
0,
0,
3.234479771105891
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Mo"
],
"concentration": [
1
],
"mass": null,
"name": "Mo",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ta"
],
"concentration": [
1
],
"mass": null,
"name": "Ta",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Mo",
"Mo",
"Ta",
"Ta"
],
"system_name": "bulk"
}
] |
[
-7709.1874785447035
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.732898035834375,
2.637385413360408,
9.999999292331042
],
[
2.7981383019844244,
0,
9.999999292331042
],
[
0.9347598338499435,
2.637385413360408,
9.999999292331042
],
[
5.5962765039688565,
3.953908720194134,
12.285293230607872
],
[
1.863378468134481,
1.3165233068337256,
12.285293230607872
],
[
2.7981383019844244,
3.953908720194134,
12.285293230607872
],
[
4.661516670118912,
1.3165233068337256,
12.285293230607872
],
[
3.728271736161764,
2.634115013591844,
14.543004170836666
],
[
7.4611661719963935,
5.271502026952139,
14.543004770836623
],
[
6.526551238136196,
2.634215213584753,
14.499469973917446
],
[
4.6631782700013265,
5.271608626944595,
14.49946977391746
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Mo6Ta6",
"chemical_formula_reduced": "MoTa",
"dimension_types": [
1,
1,
0
],
"elements": [
"Mo",
"Ta"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5MA==",
"lattice_vectors": [
[
5.596276603968849,
0,
0
],
[
1.869519867699873,
5.274770626720831,
0
],
[
0,
0,
24.57058626121576
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Mo"
],
"concentration": [
1
],
"mass": null,
"name": "Mo",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ta"
],
"concentration": [
1
],
"mass": null,
"name": "Ta",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Mo",
"Mo",
"Ta",
"Ta",
"Mo",
"Mo",
"Ta",
"Ta",
"Mo",
"Mo",
"Ta",
"Ta"
],
"system_name": "star"
}
] |
[
-23116.575973958683
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999217321479
],
[
0.9347599338499365,
2.6373853133604155,
9.999999217321479
],
[
2.7981383019844244,
0,
9.999999217321479
],
[
3.732898235834361,
2.6373853133604155,
9.999999217321479
],
[
5.5962767836496905,
3.9539085360034125,
12.28529313060788
],
[
4.661516849799754,
1.3165232226429968,
12.28529313060788
],
[
2.7981384816652666,
3.9539085360034125,
12.28529313060788
],
[
1.8633785478153302,
1.3165232226429968,
12.28529313060788
],
[
3.7285314526507074,
2.6344159023351854,
14.543055407141551
],
[
4.656293605867468,
5.248842359835919,
14.522893152614394
],
[
6.502661479024282,
2.6352655201895727,
14.522788334493402
],
[
7.439464207551923,
5.256136692442033,
14.527107278434638
],
[
2.3816341580421088,
1.6828993327112922,
15.61030602103645
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HMo6Ta6",
"chemical_formula_reduced": "HMo6Ta6",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Mo",
"Ta"
],
"elements_ratios": [
0.07692307692307693,
0.46153846153846156,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE3NjkyNA==",
"lattice_vectors": [
[
5.596276603968849,
0,
0
],
[
1.869519867699873,
5.274770626720831,
0
],
[
0,
0,
24.57058626121576
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Mo"
],
"concentration": [
1
],
"mass": null,
"name": "Mo",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ta"
],
"concentration": [
1
],
"mass": null,
"name": "Ta",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Mo",
"Ta",
"Ta",
"Mo",
"Mo",
"Ta",
"Ta",
"Mo",
"Mo",
"Ta",
"Ta",
"Mo",
"H"
],
"system_name": "Hstar"
}
] |
[
-23133.84405584203
] |
[] |
[] |
[] |
[] | 189
| -0.809214
| -23,116.575974
| -16.458868
| -23,133.844056
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.095781
|
[
1,
1,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.173780446168295,
2.173780446168295
],
[
2.173780446168295,
0,
2.173780446168295
],
[
2.173780446168295,
2.173780446168295,
0
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "CuSc3",
"chemical_formula_reduced": "CuSc3",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cu",
"Sc"
],
"elements_ratios": [
0.25,
0.75
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzc2OA==",
"lattice_vectors": [
[
4.347560692336604,
0,
0
],
[
0,
4.347560692336604,
0
],
[
0,
0,
4.347560692336604
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cu"
],
"concentration": [
1
],
"mass": null,
"name": "Cu",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sc"
],
"concentration": [
1
],
"mass": null,
"name": "Sc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sc",
"Sc",
"Sc",
"Cu"
],
"system_name": "bulk"
}
] |
[
-9380.55915332833
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.5370948912245583,
2.662326411595411,
9.999999292331042
],
[
1.5370948912245583,
2.662326411595411,
9.999999292331042
],
[
3.0741896824491235,
0,
9.999999292331042
],
[
3.0741896824491235,
1.7748842743969406,
12.510064714701493
],
[
1.5370948912245583,
4.437210685992351,
12.510064714701493
],
[
-1.5370948912245583,
4.437210685992351,
12.510064714701493
],
[
0,
1.7748842743969406,
12.510064714701493
],
[
0.000009899999299407731,
3.5208372508412595,
15.024038836795334
],
[
1.5120373929977997,
0.9019001361753226,
15.024036436795503
],
[
4.636340571900547,
0.9019010361752589,
15.024044236794952
],
[
3.0741790824498736,
3.5497949487920133,
14.715696458615767
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Cu3Sc9",
"chemical_formula_reduced": "CuSc3",
"dimension_types": [
1,
1,
0
],
"elements": [
"Cu",
"Sc"
],
"elements_ratios": [
0.25,
0.75
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMDM1Nw==",
"lattice_vectors": [
[
6.148379564898233,
0,
0
],
[
-3.0741897824491167,
5.324652623190835,
0
],
[
0,
0,
25.020129229402997
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cu"
],
"concentration": [
1
],
"mass": null,
"name": "Cu",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sc"
],
"concentration": [
1
],
"mass": null,
"name": "Sc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sc",
"Sc",
"Sc",
"Cu",
"Sc",
"Sc",
"Sc",
"Cu",
"Sc",
"Sc",
"Sc",
"Cu"
],
"system_name": "star"
}
] |
[
-28136.9312031994
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.5370948912245583,
2.662326411595411,
9.999999292331042
],
[
1.5370948912245583,
2.662326411595411,
9.999999292331042
],
[
3.0741896824491235,
0,
9.999999292331042
],
[
3.0741896824491235,
1.7748842743969406,
12.510064714701493
],
[
1.5370948912245583,
4.437210685992351,
12.510064714701493
],
[
-1.5370948912245583,
4.437210685992351,
12.510064714701493
],
[
0,
1.7748842743969406,
12.510064714701493
],
[
-0.00011939999155043265,
3.5254853505123283,
15.049772634974232
],
[
1.5160549927134868,
0.8990394363777654,
15.049782634973527
],
[
4.632269172188667,
0.8994376363495861,
15.049946534961926
],
[
3.075046482388491,
3.5506293487329654,
14.790046353354258
],
[
3.0742325824460877,
3.5498324487893593,
16.383569840585537
]
],
"chemical_formula_anonymous": "AB3C9",
"chemical_formula_descriptive": "HCu3Sc9",
"chemical_formula_reduced": "Cu3HSc9",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cu",
"H",
"Sc"
],
"elements_ratios": [
0.23076923076923078,
0.07692307692307693,
0.6923076923076923
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIzNjA1MA==",
"lattice_vectors": [
[
6.148379564898233,
0,
0
],
[
-3.0741897824491167,
5.324652623190835,
0
],
[
0,
0,
25.020129229402997
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cu"
],
"concentration": [
1
],
"mass": null,
"name": "Cu",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sc"
],
"concentration": [
1
],
"mass": null,
"name": "Sc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sc",
"Sc",
"Sc",
"Cu",
"Sc",
"Sc",
"Sc",
"Cu",
"Sc",
"Sc",
"Sc",
"Cu",
"H"
],
"system_name": "Hstar"
}
] |
[
-28153.294289286318
] |
[] |
[] |
[] |
[] | 190
| 0.095781
| -28,136.931203
| -16.458868
| -28,153.294289
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.213723
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.127086349472691,
2.127086349472691,
0
],
[
2.127086349472691,
0,
1.4987173939404148
],
[
0,
2.127086349472691,
1.4987173939404148
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Mn2Ru2",
"chemical_formula_reduced": "MnRu",
"dimension_types": [
1,
1,
1
],
"elements": [
"Mn",
"Ru"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5Nzk4NQ==",
"lattice_vectors": [
[
4.254172698945382,
0,
0
],
[
0,
4.254172698945382,
0
],
[
0,
0,
2.9974347878808296
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Mn"
],
"concentration": [
1
],
"mass": null,
"name": "Mn",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Mn",
"Mn",
"Ru",
"Ru"
],
"system_name": "bulk"
}
] |
[
-11083.3856247026
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.4652198547771302,
2.4546728262904116,
9.999999292331042
],
[
2.60202351586286,
0,
9.999999292331042
],
[
0.8631963389142703,
2.4546728262904116,
9.999999292331042
],
[
5.204047131725712,
3.686413439123946,
12.123259442074502
],
[
1.7388272769485824,
1.2317406128335342,
12.123259442074502
],
[
2.60202351586286,
3.686413439123946,
12.123259442074502
],
[
4.340850792811443,
1.2317406128335342,
12.123259442074502
],
[
3.476544953975688,
2.4626952257226913,
14.328167386039999
],
[
0.011364499195769612,
0.008050299430305259,
14.328162486040346
],
[
0.8746945381005784,
2.4628446257121186,
14.099113102249461
],
[
2.6135470150473776,
0.008136299424219307,
14.099113202249455
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Mn6Ru6",
"chemical_formula_reduced": "MnRu",
"dimension_types": [
1,
1,
0
],
"elements": [
"Mn",
"Ru"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTQxOA==",
"lattice_vectors": [
[
5.204046631725748,
0,
0
],
[
1.7263928778285265,
4.909345652580823,
0
],
[
0,
0,
24.246519284148977
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Mn"
],
"concentration": [
1
],
"mass": null,
"name": "Mn",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Mn",
"Mn",
"Ru",
"Ru",
"Mn",
"Mn",
"Ru",
"Ru",
"Mn",
"Mn",
"Ru",
"Ru"
],
"system_name": "star"
}
] |
[
-33242.72288635163
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999416289503
],
[
0.8631964389142632,
2.4546728262904116,
9.999999416289503
],
[
2.602023315862874,
0,
9.999999416289503
],
[
3.465219754777137,
2.4546728262904116,
9.999999416289503
],
[
5.204046971032364,
3.686413442876622,
12.123259642074489
],
[
4.340850532118101,
1.23174061658621,
12.123259642074489
],
[
2.60202365516949,
3.686413442876622,
12.123259642074489
],
[
1.7388272162552267,
1.23174061658621,
12.123259642074489
],
[
3.4889123095681196,
2.4904683578844566,
14.356249673066625
],
[
2.6088734122966217,
0.005040572461874309,
14.11782855717654
],
[
0.9039397630190894,
2.483495516067183,
14.068968668771474
],
[
0.041696467134030246,
0.010309998980689326,
14.356252315937228
],
[
3.71252535170232,
0.7865877663729636,
15.279950842387157
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HMn6Ru6",
"chemical_formula_reduced": "HMn6Ru6",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Mn",
"Ru"
],
"elements_ratios": [
0.07692307692307693,
0.46153846153846156,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE4MTk2OQ==",
"lattice_vectors": [
[
5.204046631725748,
0,
0
],
[
1.7263928778285265,
4.909345652580823,
0
],
[
0,
0,
24.246519284148977
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Mn"
],
"concentration": [
1
],
"mass": null,
"name": "Mn",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Mn",
"Ru",
"Ru",
"Mn",
"Mn",
"Ru",
"Ru",
"Mn",
"Mn",
"Ru",
"Ru",
"Mn",
"H"
],
"system_name": "Hstar"
}
] |
[
-33259.39547662343
] |
[] |
[] |
[] |
[] | 194
| -0.213723
| -33,242.722886
| -16.458868
| -33,259.395477
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.176323
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9325280632409783,
1.9325280632409783,
0
],
[
1.9325280632409783,
0,
2.001926458329869
],
[
0,
1.9325280632409783,
2.001926458329869
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ga2Re2",
"chemical_formula_reduced": "GaRe",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ga",
"Re"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3Ng==",
"lattice_vectors": [
[
3.8650557264819847,
0,
0
],
[
0,
3.8650557264819847,
0
],
[
0,
0,
4.003852716659752
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ga"
],
"concentration": [
1
],
"mass": null,
"name": "Ga",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Re"
],
"concentration": [
1
],
"mass": null,
"name": "Re",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ga",
"Ga",
"Re",
"Re"
],
"system_name": "bulk"
}
] |
[
-16564.714914555698
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7330549065901746,
0,
9.999999292331042
],
[
1.3665275032950837,
2.4238972284683054,
9.999999292331042
],
[
-1.3665275032950837,
2.4238972284683054,
9.999999292331042
],
[
2.7330549065901746,
1.5408221909607889,
12.257311032588085
],
[
0,
1.5408221909607889,
12.257311032588085
],
[
-1.3665275032950837,
3.9647194194290942,
12.257311032588085
],
[
1.3665275032950837,
3.9647194194290942,
12.257311032588085
],
[
-0.0014812998951729973,
2.8456449986225225,
14.767083254979285
],
[
2.7316088066925106,
2.845547898629394,
14.767013854984196
],
[
4.098121409988649,
0.3729754736056817,
14.358454583896668
],
[
1.365009603402501,
0.3730027736037497,
14.358481283894779
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ga6Re6",
"chemical_formula_reduced": "GaRe",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ga",
"Re"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU4Ng==",
"lattice_vectors": [
[
5.466109613180363,
0,
0
],
[
-2.7330548065901814,
4.847794656936596,
0
],
[
0,
0,
24.51462226517616
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ga"
],
"concentration": [
1
],
"mass": null,
"name": "Ga",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Re"
],
"concentration": [
1
],
"mass": null,
"name": "Re",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ga",
"Ga",
"Re",
"Re",
"Ga",
"Ga",
"Re",
"Re",
"Ga",
"Ga",
"Re",
"Re"
],
"system_name": "star"
}
] |
[
-49690.97884310255
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999394737628
],
[
-1.3665274032950907,
2.423897328468298,
9.999999394737628
],
[
1.3665274032950907,
2.423897328468298,
9.999999394737628
],
[
2.7330548065901814,
0,
9.999999394737628
],
[
2.7330548065901814,
1.540822229635636,
12.25731113258808
],
[
1.3665274032950907,
3.9647195581039343,
12.25731113258808
],
[
-1.366527403295091,
3.9647195581039343,
12.25731113258808
],
[
0,
1.540822229635636,
12.25731113258808
],
[
-0.0010778074935269277,
2.8302657225729964,
14.676526702404974
],
[
1.3613115103155633,
0.42400184965014315,
14.414107795595259
],
[
4.10119973284284,
0.4245399015313219,
14.41377525474423
],
[
2.733068269618159,
2.9534548650667927,
14.686125623384504
],
[
2.7319335189277365,
0.42816312386673766,
15.685735478834395
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HGa6Re6",
"chemical_formula_reduced": "Ga6HRe6",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ga",
"H",
"Re"
],
"elements_ratios": [
0.46153846153846156,
0.07692307692307693,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE3Njg1Mg==",
"lattice_vectors": [
[
5.466109613180363,
0,
0
],
[
-2.7330548065901814,
4.847794656936596,
0
],
[
0,
0,
24.51462226517616
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ga"
],
"concentration": [
1
],
"mass": null,
"name": "Ga",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Re"
],
"concentration": [
1
],
"mass": null,
"name": "Re",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ga",
"Re",
"Re",
"Ga",
"Ga",
"Re",
"Re",
"Ga",
"Ga",
"Re",
"Re",
"Ga",
"H"
],
"system_name": "Hstar"
}
] |
[
-49707.61403336808
] |
[] |
[] |
[] |
[] | 195
| -0.176323
| -49,690.978843
| -16.458868
| -49,707.614033
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.861169
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8965623657861592,
1.8965623657861592,
0
],
[
1.8965623657861592,
0,
2.2959422375232834
],
[
0,
1.8965623657861592,
2.2959422375232834
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ti2W2",
"chemical_formula_reduced": "TiW",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ti",
"W"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODI5OQ==",
"lattice_vectors": [
[
3.7931247315723184,
0,
0
],
[
0,
3.7931247315723184,
0
],
[
0,
0,
4.591884675046553
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"W"
],
"concentration": [
1
],
"mass": null,
"name": "W",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ti",
"Ti",
"W",
"W"
],
"system_name": "bulk"
}
] |
[
-7629.887120537111
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.682177310190624,
0,
9.999999292331042
],
[
1.3410886050953157,
2.6588956118381977,
9.999999292331042
],
[
-1.3410886050953157,
2.6588956118381977,
9.999999292331042
],
[
2.682177310190624,
1.3528314042643141,
12.316013528433892
],
[
0,
1.3528314042643141,
12.316013528433892
],
[
-1.3410886050953157,
4.011727016102513,
12.316013528433892
],
[
1.3410886050953157,
4.011727016102513,
12.316013528433892
],
[
-0.00007129999495432033,
2.753178905166062,
14.708484559126132
],
[
2.6821044101957834,
2.7531818051658563,
14.708479759126472
],
[
4.023224715288856,
0.08649099387930041,
14.518477472572345
],
[
1.3410454050983727,
0.08648659387961179,
14.518476672572401
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ti6W6",
"chemical_formula_reduced": "TiW",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ti",
"W"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTk4Ng==",
"lattice_vectors": [
[
5.364354620381248,
0,
0
],
[
-2.6821768101906596,
5.317791623676367,
0
],
[
0,
0,
24.63202725686777
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"W"
],
"concentration": [
1
],
"mass": null,
"name": "W",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ti",
"Ti",
"W",
"W",
"Ti",
"Ti",
"W",
"W",
"Ti",
"Ti",
"W",
"W"
],
"system_name": "star"
}
] |
[
-22880.383081904773
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999335300249
],
[
-1.3410884050953298,
2.6588958118381836,
9.999999335300249
],
[
1.3410889050952943,
2.6588958118381836,
9.999999335300249
],
[
2.682177310190624,
0,
9.999999335300249
],
[
2.6821774373892335,
1.3528315013228034,
12.316013628433884
],
[
1.3410890322939042,
4.0117273131609865,
12.316013628433884
],
[
-1.3410882778967195,
4.0117273131609865,
12.316013628433884
],
[
1.2719860997822963e-7,
1.3528315013228034,
12.316013628433884
],
[
0.003418306348051958,
2.7967767893268545,
14.695909212224134
],
[
1.339965235693789,
0.08383683022095134,
14.491715494791105
],
[
4.02216611337033,
0.10378992888381239,
14.581945812796558
],
[
2.677430089822451,
2.796890723012391,
14.695786815680698
],
[
4.022647302442952,
1.6844352245305396,
15.687926743209136
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HTi6W6",
"chemical_formula_reduced": "HTi6W6",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Ti",
"W"
],
"elements_ratios": [
0.07692307692307693,
0.46153846153846156,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE4NTUxNw==",
"lattice_vectors": [
[
5.364354620381248,
0,
0
],
[
-2.6821768101906596,
5.317791623676367,
0
],
[
0,
0,
24.63202725686777
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"W"
],
"concentration": [
1
],
"mass": null,
"name": "W",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ti",
"W",
"W",
"Ti",
"Ti",
"W",
"W",
"Ti",
"Ti",
"W",
"W",
"Ti",
"H"
],
"system_name": "Hstar"
}
] |
[
-22897.703118755446
] |
[] |
[] |
[] |
[] | 199
| -0.861169
| -22,880.383082
| -16.458868
| -22,897.703119
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.39385
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.54473161991723,
2.54473161991723,
0
],
[
2.54473161991723,
0,
1.7914227732265622
],
[
0,
2.54473161991723,
1.7914227732265622
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Al2Y2",
"chemical_formula_reduced": "AlY",
"dimension_types": [
1,
1,
1
],
"elements": [
"Al",
"Y"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM5Mw==",
"lattice_vectors": [
[
5.089463639834432,
0,
0
],
[
0,
5.089463639834432,
0
],
[
0,
0,
3.5828457464531103
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Al"
],
"concentration": [
1
],
"mass": null,
"name": "Al",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Y"
],
"concentration": [
1
],
"mass": null,
"name": "Y",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Al",
"Al",
"Y",
"Y"
],
"system_name": "bulk"
}
] |
[
-2739.2785075768484
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143285606792519,
2.936257992210122,
9.999999292331042
],
[
3.112074479768134,
0,
9.999999292331042
],
[
1.0312111270243844,
2.936257992210122,
9.999999292331042
],
[
6.224148859536275,
4.410921287852771,
12.539089412647503
],
[
2.080863252743757,
1.4746633956426416,
12.539089412647503
],
[
3.112074479768134,
4.410921287852771,
12.539089412647503
],
[
5.192937732511891,
1.4746633956426416,
12.539089412647503
],
[
4.162924605402727,
2.950201391223391,
15.122666129815787
],
[
0.01966569860831946,
0.013901099016262304,
15.122664329815914
],
[
1.0479094258426978,
2.9480685913743225,
15.135140928932984
],
[
3.128878978578932,
0.011901599157760713,
15.135136728933281
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Al6Y6",
"chemical_formula_reduced": "AlY",
"dimension_types": [
1,
1,
0
],
"elements": [
"Al",
"Y"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE1Ng==",
"lattice_vectors": [
[
6.224148559536296,
0,
0
],
[
2.0624218540487975,
5.872515584420272,
0
],
[
0,
0,
25.078179225294978
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Al"
],
"concentration": [
1
],
"mass": null,
"name": "Al",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Y"
],
"concentration": [
1
],
"mass": null,
"name": "Y",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Al",
"Al",
"Y",
"Y",
"Al",
"Al",
"Y",
"Y",
"Al",
"Al",
"Y",
"Y"
],
"system_name": "star"
}
] |
[
-8212.415120100466
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999426327662
],
[
1.0312109270243988,
2.936257792210136,
9.999999426327662
],
[
3.112074279768148,
0,
9.999999426327662
],
[
4.143285206792546,
2.936257792210136,
9.999999426327662
],
[
6.224148301947728,
4.410921054023535,
12.539089612647489
],
[
5.1929373749233285,
1.4746632618133992,
12.539089612647489
],
[
3.1120740221795797,
4.410921054023535,
12.539089612647489
],
[
2.0808630951551805,
1.4746632618133992,
12.539089612647489
],
[
3.7816560867225624,
3.1737322099722554,
15.241944522442601
],
[
3.238332398698377,
0.08574323762450481,
15.096724736331733
],
[
0.700327421923048,
2.697735594344929,
15.159221665528223
],
[
0.10831296096566342,
-0.4257248637516788,
15.244810657389902
],
[
5.083608702164631,
1.413172679655337,
14.78591606506691
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HAl6Y6",
"chemical_formula_reduced": "Al6HY6",
"dimension_types": [
1,
1,
1
],
"elements": [
"Al",
"H",
"Y"
],
"elements_ratios": [
0.46153846153846156,
0.07692307692307693,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE4ODcyOQ==",
"lattice_vectors": [
[
6.224148559536296,
0,
0
],
[
2.0624218540487975,
5.872515584420272,
0
],
[
0,
0,
25.078179225294978
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Al"
],
"concentration": [
1
],
"mass": null,
"name": "Al",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Y"
],
"concentration": [
1
],
"mass": null,
"name": "Y",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Al",
"Y",
"Y",
"Al",
"Al",
"Y",
"Y",
"Al",
"Al",
"Y",
"Y",
"Al",
"H"
],
"system_name": "Hstar"
}
] |
[
-8229.26783721622
] |
[] |
[] |
[] |
[] | 200
| -0.39385
| -8,212.41512
| -16.458868
| -8,229.267837
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.62529
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.54473161991723,
2.54473161991723,
0
],
[
2.54473161991723,
0,
1.7914227732265622
],
[
0,
2.54473161991723,
1.7914227732265622
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Al2Y2",
"chemical_formula_reduced": "AlY",
"dimension_types": [
1,
1,
1
],
"elements": [
"Al",
"Y"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODM5Mw==",
"lattice_vectors": [
[
5.089463639834432,
0,
0
],
[
0,
5.089463639834432,
0
],
[
0,
0,
3.5828457464531103
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Al"
],
"concentration": [
1
],
"mass": null,
"name": "Al",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Y"
],
"concentration": [
1
],
"mass": null,
"name": "Y",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Al",
"Al",
"Y",
"Y"
],
"system_name": "bulk"
}
] |
[
-2739.2785075768484
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143285606792519,
2.936257992210122,
9.999999292331042
],
[
3.112074479768134,
0,
9.999999292331042
],
[
1.0312111270243844,
2.936257992210122,
9.999999292331042
],
[
6.224148859536275,
4.410921287852771,
12.539089412647503
],
[
2.080863252743757,
1.4746633956426416,
12.539089412647503
],
[
3.112074479768134,
4.410921287852771,
12.539089412647503
],
[
5.192937732511891,
1.4746633956426416,
12.539089412647503
],
[
4.162924605402727,
2.950201391223391,
15.122666129815787
],
[
0.01966569860831946,
0.013901099016262304,
15.122664329815914
],
[
1.0479094258426978,
2.9480685913743225,
15.135140928932984
],
[
3.128878978578932,
0.011901599157760713,
15.135136728933281
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Al6Y6",
"chemical_formula_reduced": "AlY",
"dimension_types": [
1,
1,
0
],
"elements": [
"Al",
"Y"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMjE1Ng==",
"lattice_vectors": [
[
6.224148559536296,
0,
0
],
[
2.0624218540487975,
5.872515584420272,
0
],
[
0,
0,
25.078179225294978
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Al"
],
"concentration": [
1
],
"mass": null,
"name": "Al",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Y"
],
"concentration": [
1
],
"mass": null,
"name": "Y",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Al",
"Al",
"Y",
"Y",
"Al",
"Al",
"Y",
"Y",
"Al",
"Al",
"Y",
"Y"
],
"system_name": "star"
}
] |
[
-8212.415120100466
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143285606792519,
2.936257992210122,
9.999999292331042
],
[
3.112074479768134,
0,
9.999999292331042
],
[
1.0312111270243844,
2.936257992210122,
9.999999292331042
],
[
6.224148859536275,
4.410921287852771,
12.539089412647503
],
[
2.080863252743757,
1.4746633956426416,
12.539089412647503
],
[
3.112074479768134,
4.410921287852771,
12.539089412647503
],
[
5.192937732511891,
1.4746633956426416,
12.539089412647503
],
[
4.163636705352334,
2.9488816913167817,
15.007369737974955
],
[
0.01857979868516523,
0.015178898925836366,
15.007368237975061
],
[
1.0510460256207301,
2.9504629912048785,
15.430276308047167
],
[
3.129233278553859,
0.01232559912775555,
15.154919727533299
],
[
1.04916322575397,
2.948987191309316,
17.422260967080586
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HAl6Y6",
"chemical_formula_reduced": "Al6HY6",
"dimension_types": [
1,
1,
1
],
"elements": [
"Al",
"H",
"Y"
],
"elements_ratios": [
0.46153846153846156,
0.07692307692307693,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjI0NDcwMg==",
"lattice_vectors": [
[
6.224148559536296,
0,
0
],
[
2.0624218540487975,
5.872515584420272,
0
],
[
0,
0,
25.078179225294978
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Al"
],
"concentration": [
1
],
"mass": null,
"name": "Al",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Y"
],
"concentration": [
1
],
"mass": null,
"name": "Y",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Al",
"Al",
"Y",
"Y",
"Al",
"Al",
"Y",
"Y",
"Al",
"Al",
"Y",
"Y",
"H"
],
"system_name": "Hstar"
}
] |
[
-8228.248697555775
] |
[] |
[] |
[] |
[] | 201
| 0.62529
| -8,212.41512
| -16.458868
| -8,228.248698
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.997302
|
[
1,
1,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.14772044801248,
2.14772044801248
],
[
2.14772044801248,
0,
2.14772044801248
],
[
2.14772044801248,
2.14772044801248,
0
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Cd3Pd",
"chemical_formula_reduced": "Cd3Pd",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cd",
"Pd"
],
"elements_ratios": [
0.75,
0.25
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4Ng==",
"lattice_vectors": [
[
4.295440696024975,
0,
0
],
[
0,
4.295440696024975,
0
],
[
0,
0,
4.295440696024975
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cd"
],
"concentration": [
1
],
"mass": null,
"name": "Cd",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cd",
"Cd",
"Cd",
"Pd"
],
"system_name": "bulk"
}
] |
[
-7458.187769924262
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.518667692528594,
2.630409613854064,
9.999999292331042
],
[
1.518667692528594,
2.630409613854064,
9.999999292331042
],
[
3.037335385057188,
0,
9.999999292331042
],
[
3.037335385057188,
1.7536063759027116,
12.479973316830966
],
[
1.518667692528594,
4.384015989756775,
12.479973316830966
],
[
-1.518667692528594,
4.384015989756775,
12.479973316830966
],
[
0,
1.7536063759027116,
12.479973316830966
],
[
-0.0000070999994975550395,
3.4924891528473667,
15.170337426442236
],
[
1.505903193431898,
0.8842097374272173,
15.170431026435612
],
[
4.568769376682351,
0.8842043374275994,
15.170414826436758
],
[
3.0373404850568275,
3.507211251805529,
14.740272056876629
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Cd9Pd3",
"chemical_formula_reduced": "Cd3Pd",
"dimension_types": [
1,
1,
0
],
"elements": [
"Cd",
"Pd"
],
"elements_ratios": [
0.75,
0.25
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyMA==",
"lattice_vectors": [
[
6.074670570114391,
0,
0
],
[
-3.03733578505716,
5.260819627708099,
0
],
[
0,
0,
24.959946233661963
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cd"
],
"concentration": [
1
],
"mass": null,
"name": "Cd",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cd",
"Cd",
"Cd",
"Pd",
"Cd",
"Cd",
"Cd",
"Pd",
"Cd",
"Cd",
"Cd",
"Pd"
],
"system_name": "star"
}
] |
[
-22371.573669994843
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.518667692528594,
2.630409613854064,
9.999999292331042
],
[
1.518667692528594,
2.630409613854064,
9.999999292331042
],
[
3.037335385057188,
0,
9.999999292331042
],
[
3.037335385057188,
1.7536063759027116,
12.479973316830966
],
[
1.518667692528594,
4.384015989756775,
12.479973316830966
],
[
-1.518667692528594,
4.384015989756775,
12.479973316830966
],
[
0,
1.7536063759027116,
12.479973316830966
],
[
-0.00005449999614320418,
3.4760084540136544,
15.1615047270673
],
[
1.5008448937898582,
0.869228838487369,
15.127865929447813
],
[
4.57370997633272,
0.8693952384755934,
15.128314429416072
],
[
3.0373142850586814,
3.48327745349925,
14.69878215981274
],
[
-0.00006959999507462405,
3.470833854379845,
16.928443802026496
]
],
"chemical_formula_anonymous": "AB3C9",
"chemical_formula_descriptive": "HCd9Pd3",
"chemical_formula_reduced": "Cd9HPd3",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cd",
"H",
"Pd"
],
"elements_ratios": [
0.6923076923076923,
0.07692307692307693,
0.23076923076923078
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIzNDA4OA==",
"lattice_vectors": [
[
6.074670570114391,
0,
0
],
[
-3.03733578505716,
5.260819627708099,
0
],
[
0,
0,
24.959946233661963
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cd"
],
"concentration": [
1
],
"mass": null,
"name": "Cd",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cd",
"Cd",
"Cd",
"Pd",
"Cd",
"Cd",
"Cd",
"Pd",
"Cd",
"Cd",
"Cd",
"Pd",
"H"
],
"system_name": "Hstar"
}
] |
[
-22387.03523599539
] |
[] |
[] |
[] |
[] | 202
| 0.997302
| -22,371.57367
| -16.458868
| -22,387.035236
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.18993
|
[
1,
1,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.980368159855483,
1.980368159855483
],
[
1.980368159855483,
0,
1.980368159855483
],
[
1.980368159855483,
1.980368159855483,
0
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Pt3Ti",
"chemical_formula_reduced": "Pt3Ti",
"dimension_types": [
1,
1,
1
],
"elements": [
"Pt",
"Ti"
],
"elements_ratios": [
0.75,
0.25
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5NzUxNg==",
"lattice_vectors": [
[
3.9607367197109373,
0,
0
],
[
0,
3.9607367197109373,
0
],
[
0,
0,
3.9607367197109373
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Pt"
],
"concentration": [
1
],
"mass": null,
"name": "Pt",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Pt",
"Pt",
"Pt",
"Ti"
],
"system_name": "bulk"
}
] |
[
-10303.33539002668
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4003317009028655,
2.425445728358723,
9.999999292331042
],
[
1.4003317009028655,
2.425445728358723,
9.999999292331042
],
[
2.8006635018057238,
0,
9.999999292331042
],
[
2.8006635018057238,
1.616963785572484,
12.286731430506096
],
[
1.4003317009028655,
4.0424096139312,
12.286731430506096
],
[
-1.4003317009028655,
4.0424096139312,
12.286731430506096
],
[
0,
1.616963785572484,
12.286731430506096
],
[
2.9999997876993126e-7,
3.1915396741446287,
14.551194070257091
],
[
1.363623303500605,
0.829675941286405,
14.551193770257113
],
[
4.237704100110815,
0.8296754412864403,
14.551193570257128
],
[
2.8006637018057097,
3.2339273711449823,
14.461371376613567
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Pt9Ti3",
"chemical_formula_reduced": "Pt3Ti",
"dimension_types": [
1,
1,
0
],
"elements": [
"Pt",
"Ti"
],
"elements_ratios": [
0.75,
0.25
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5OTg3OA==",
"lattice_vectors": [
[
5.601326603611477,
0,
0
],
[
-2.8006638018057024,
4.850891656717431,
0
],
[
0,
0,
24.57346326101216
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Pt"
],
"concentration": [
1
],
"mass": null,
"name": "Pt",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Pt",
"Pt",
"Pt",
"Ti",
"Pt",
"Pt",
"Pt",
"Ti",
"Pt",
"Pt",
"Pt",
"Ti"
],
"system_name": "star"
}
] |
[
-30903.93788358415
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4003317009028655,
2.425445728358723,
9.999999292331042
],
[
1.4003317009028655,
2.425445728358723,
9.999999292331042
],
[
0,
4.850891456717446,
9.999999292331042
],
[
2.8006635018057238,
1.616963785572484,
12.286731430506096
],
[
1.4003317009028655,
4.0424096139312,
12.286731430506096
],
[
-1.4003317009028655,
4.0424096139312,
12.286731430506096
],
[
0,
1.616963785572484,
12.286731430506096
],
[
2.9999997876993126e-7,
3.339493463674397,
14.642589963789288
],
[
1.3603875037295925,
0.9038826360350272,
14.538019771189397
],
[
4.240938699881911,
0.9038842360349139,
14.538020071189376
],
[
2.8006625018057947,
3.2807449678318465,
14.472265375842632
],
[
0.000001699999879696277,
3.118508079312848,
16.207341753056653
]
],
"chemical_formula_anonymous": "AB3C9",
"chemical_formula_descriptive": "HPt9Ti3",
"chemical_formula_reduced": "HPt9Ti3",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Pt",
"Ti"
],
"elements_ratios": [
0.07692307692307693,
0.6923076923076923,
0.23076923076923078
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIzNDM2MA==",
"lattice_vectors": [
[
5.601326603611477,
0,
0
],
[
-2.8006638018057024,
4.850891656717431,
0
],
[
0,
0,
24.57346326101216
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pt"
],
"concentration": [
1
],
"mass": null,
"name": "Pt",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ti"
],
"concentration": [
1
],
"mass": null,
"name": "Ti",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Pt",
"Pt",
"Pt",
"Ti",
"Pt",
"Pt",
"Pt",
"Ti",
"Pt",
"Pt",
"Pt",
"Ti",
"H"
],
"system_name": "Hstar"
}
] |
[
-30920.586681310357
] |
[] |
[] |
[] |
[] | 203
| -0.18993
| -30,903.937884
| -16.458868
| -30,920.586681
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.166426
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9325280632409783,
1.9325280632409783,
0
],
[
1.9325280632409783,
0,
2.001926458329869
],
[
0,
1.9325280632409783,
2.001926458329869
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ga2Re2",
"chemical_formula_reduced": "GaRe",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ga",
"Re"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3Ng==",
"lattice_vectors": [
[
3.8650557264819847,
0,
0
],
[
0,
3.8650557264819847,
0
],
[
0,
0,
4.003852716659752
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ga"
],
"concentration": [
1
],
"mass": null,
"name": "Ga",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Re"
],
"concentration": [
1
],
"mass": null,
"name": "Re",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ga",
"Ga",
"Re",
"Re"
],
"system_name": "bulk"
}
] |
[
-16564.714914555698
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7330549065901746,
0,
9.999999292331042
],
[
1.3665275032950837,
2.4238972284683054,
9.999999292331042
],
[
-1.3665275032950837,
2.4238972284683054,
9.999999292331042
],
[
2.7330549065901746,
1.5408221909607889,
12.257311032588085
],
[
0,
1.5408221909607889,
12.257311032588085
],
[
-1.3665275032950837,
3.9647194194290942,
12.257311032588085
],
[
1.3665275032950837,
3.9647194194290942,
12.257311032588085
],
[
-0.0014812998951729973,
2.8456449986225225,
14.767083254979285
],
[
2.7316088066925106,
2.845547898629394,
14.767013854984196
],
[
4.098121409988649,
0.3729754736056817,
14.358454583896668
],
[
1.365009603402501,
0.3730027736037497,
14.358481283894779
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ga6Re6",
"chemical_formula_reduced": "GaRe",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ga",
"Re"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU4Ng==",
"lattice_vectors": [
[
5.466109613180363,
0,
0
],
[
-2.7330548065901814,
4.847794656936596,
0
],
[
0,
0,
24.51462226517616
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ga"
],
"concentration": [
1
],
"mass": null,
"name": "Ga",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Re"
],
"concentration": [
1
],
"mass": null,
"name": "Re",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ga",
"Ga",
"Re",
"Re",
"Ga",
"Ga",
"Re",
"Re",
"Ga",
"Ga",
"Re",
"Re"
],
"system_name": "star"
}
] |
[
-49690.97884310255
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999394737628
],
[
-1.3665274032950907,
2.423897328468298,
9.999999394737628
],
[
1.3665274032950907,
2.423897328468298,
9.999999394737628
],
[
2.7330548065901814,
0,
9.999999394737628
],
[
2.7330548065901814,
1.540822229635636,
12.25731113258808
],
[
1.3665274032950907,
3.9647195581039343,
12.25731113258808
],
[
-1.366527403295091,
3.9647195581039343,
12.25731113258808
],
[
0,
1.540822229635636,
12.25731113258808
],
[
-0.0021064473310832277,
2.9612122769900546,
14.753760485629233
],
[
1.3688280423693466,
0.5521191680840826,
14.586330763628755
],
[
4.096771618313818,
0.4339905851069213,
14.297736589526998
],
[
2.7377972169558507,
2.965860318268152,
14.752494648593949
],
[
1.365585915109207,
0.32687328776132046,
16.251633127461236
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HGa6Re6",
"chemical_formula_reduced": "Ga6HRe6",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ga",
"H",
"Re"
],
"elements_ratios": [
0.46153846153846156,
0.07692307692307693,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE3Njg2Mg==",
"lattice_vectors": [
[
5.466109613180363,
0,
0
],
[
-2.7330548065901814,
4.847794656936596,
0
],
[
0,
0,
24.51462226517616
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ga"
],
"concentration": [
1
],
"mass": null,
"name": "Ga",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Re"
],
"concentration": [
1
],
"mass": null,
"name": "Re",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ga",
"Re",
"Re",
"Ga",
"Ga",
"Re",
"Re",
"Ga",
"Ga",
"Re",
"Re",
"Ga",
"H"
],
"system_name": "Hstar"
}
] |
[
-49707.60413685989
] |
[] |
[] |
[] |
[] | 204
| -0.166426
| -49,690.978843
| -16.458868
| -49,707.604137
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.750986
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.008257957881808,
2.008257957881808,
0
],
[
2.008257957881808,
0,
2.2176931430607296
],
[
0,
2.008257957881808,
2.2176931430607296
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ag2Ta2",
"chemical_formula_reduced": "AgTa",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ag",
"Ta"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA3OQ==",
"lattice_vectors": [
[
4.016515715763631,
0,
0
],
[
0,
4.016515715763631,
0
],
[
0,
0,
4.435386686121431
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ag"
],
"concentration": [
1
],
"mass": null,
"name": "Ag",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ta"
],
"concentration": [
1
],
"mass": null,
"name": "Ta",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ag",
"Ag",
"Ta",
"Ta"
],
"system_name": "bulk"
}
] |
[
-11969.602875739973
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.8400978990150736,
0,
9.999999292331042
],
[
1.4200488995075402,
2.6334155136413457,
9.999999292331042
],
[
-1.4200488995075402,
2.6334155136413457,
9.999999292331042
],
[
2.8400978990150736,
1.5315007916204353,
12.391789623071453
],
[
0,
1.5315007916204353,
12.391789623071453
],
[
-1.4200488995075402,
4.164916305261781,
12.391789623071453
],
[
1.4200488995075402,
4.164916305261781,
12.391789623071453
],
[
4.999999646165521e-7,
3.0694150827870077,
14.863042548188542
],
[
2.8400978990150736,
3.0694161827869295,
14.863043148188499
],
[
4.260146698522621,
0.3939202721234832,
14.644543563651037
],
[
1.420049499507498,
0.39392007212349733,
14.644543563651037
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ag6Ta6",
"chemical_formula_reduced": "AgTa",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ag",
"Ta"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Mg==",
"lattice_vectors": [
[
5.680195598030161,
0,
0
],
[
-2.8400977990150804,
5.26683062728272,
0
],
[
0,
0,
24.783579246142907
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ag"
],
"concentration": [
1
],
"mass": null,
"name": "Ag",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ta"
],
"concentration": [
1
],
"mass": null,
"name": "Ta",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ag",
"Ag",
"Ta",
"Ta",
"Ag",
"Ag",
"Ta",
"Ta",
"Ag",
"Ag",
"Ta",
"Ta"
],
"system_name": "star"
}
] |
[
-35901.79763267069
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999253749186
],
[
-1.4200488995075402,
2.63341531364136,
9.999999253749186
],
[
1.4200488995075402,
2.63341531364136,
9.999999253749186
],
[
2.8400977990150804,
0,
9.999999253749186
],
[
2.840097801855179,
1.5315006547637862,
12.391789623071453
],
[
1.4200489023476384,
4.164915968405146,
12.391789623071453
],
[
-1.4200488966674425,
4.164915968405146,
12.391789623071453
],
[
2.8400977125642157e-9,
1.5315006547637862,
12.391789623071453
],
[
-0.00008987489484968414,
3.1244553581741967,
14.837023600083056
],
[
1.3816893031914999,
0.41451317459066034,
14.66637648823595
],
[
4.298323969080257,
0.41445362253675766,
14.666150759396178
],
[
2.8400261745886866,
3.027533697859348,
14.835630118556363
],
[
2.8400286880752392,
5.5907383302531635,
16.02105887551532
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HAg6Ta6",
"chemical_formula_reduced": "Ag6HTa6",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ag",
"H",
"Ta"
],
"elements_ratios": [
0.46153846153846156,
0.07692307692307693,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE3Njk2NA==",
"lattice_vectors": [
[
5.680195598030161,
0,
0
],
[
-2.8400977990150804,
5.26683062728272,
0
],
[
0,
0,
24.783579246142907
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ag"
],
"concentration": [
1
],
"mass": null,
"name": "Ag",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ta"
],
"concentration": [
1
],
"mass": null,
"name": "Ta",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ag",
"Ta",
"Ta",
"Ag",
"Ag",
"Ta",
"Ta",
"Ag",
"Ag",
"Ta",
"Ta",
"Ag",
"H"
],
"system_name": "Hstar"
}
] |
[
-35919.00748654639
] |
[] |
[] |
[] |
[] | 206
| -0.750986
| -35,901.797633
| -16.458868
| -35,919.007487
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.83988
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.3158533361142366,
2.3158533361142366,
0
],
[
2.3158533361142366,
0,
1.6395817839718785
],
[
0,
2.3158533361142366,
1.6395817839718785
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ru2Zr2",
"chemical_formula_reduced": "RuZr",
"dimension_types": [
1,
1,
1
],
"elements": [
"Ru",
"Zr"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MA==",
"lattice_vectors": [
[
4.631706672228473,
0,
0
],
[
0,
4.631706672228473,
0
],
[
0,
0,
3.2791637679437433
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Zr"
],
"concentration": [
1
],
"mass": null,
"name": "Zr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Zr",
"Zr",
"Ru",
"Ru"
],
"system_name": "bulk"
}
] |
[
-8028.298545493662
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.7848931321548434,
2.674668410722006,
9.999999292331042
],
[
2.837499799198933,
0,
9.999999292331042
],
[
0.94739333295591,
2.674668410722006,
9.999999292331042
],
[
5.674999598397866,
4.010348916200036,
12.317284028343984
],
[
1.8901064662430231,
1.3356805054780303,
12.317284028343984
],
[
2.837499799198933,
4.010348916200036,
12.317284028343984
],
[
4.727606265441956,
1.3356805054780303,
12.317284028343984
],
[
3.78183963237093,
2.6725108108746927,
14.667127362052852
],
[
7.566730964525901,
5.3471780215967835,
14.667126062052946
],
[
6.618335431640913,
2.6718018109248662,
14.467587176173692
],
[
4.728229365397862,
5.346468921646964,
14.467590276173475
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Ru6Zr6",
"chemical_formula_reduced": "RuZr",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ru",
"Zr"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5NA==",
"lattice_vectors": [
[
5.674999598397866,
0,
0
],
[
1.894786865911806,
5.349336621444026,
0
],
[
0,
0,
24.634568256687952
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Zr"
],
"concentration": [
1
],
"mass": null,
"name": "Zr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Zr",
"Zr",
"Ru",
"Ru",
"Zr",
"Zr",
"Ru",
"Ru",
"Zr",
"Zr",
"Ru",
"Ru"
],
"system_name": "star"
}
] |
[
-24076.562817939517
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999371036157
],
[
0.947393432955903,
2.674668310722013,
9.999999371036157
],
[
2.837499799198933,
0,
9.999999371036157
],
[
3.784893232154836,
2.674668310722013,
9.999999371036157
],
[
5.67499976229361,
4.010348798906549,
12.317284128343976
],
[
4.727606329337707,
1.3356804881845366,
12.317284128343976
],
[
2.8374999630946767,
4.010348798906549,
12.317284128343976
],
[
1.8901065301387736,
1.3356804881845366,
12.317284128343976
],
[
3.782314779508574,
2.6781747313359934,
14.684007532629346
],
[
4.65301079757122,
5.2934129392663944,
14.490330261380446
],
[
6.607221997359879,
2.664026709551539,
14.444752984438859
],
[
7.5722215328342415,
5.345762815236625,
14.683933604290006
],
[
3.8185898636988354,
0.6934298951096215,
15.7274955973328
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HRu6Zr6",
"chemical_formula_reduced": "HRu6Zr6",
"dimension_types": [
1,
1,
1
],
"elements": [
"H",
"Ru",
"Zr"
],
"elements_ratios": [
0.07692307692307693,
0.46153846153846156,
0.46153846153846156
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE3Njk4NA==",
"lattice_vectors": [
[
5.674999598397866,
0,
0
],
[
1.894786865911806,
5.349336621444026,
0
],
[
0,
0,
24.634568256687952
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Zr"
],
"concentration": [
1
],
"mass": null,
"name": "Zr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Zr",
"Ru",
"Ru",
"Zr",
"Zr",
"Ru",
"Ru",
"Zr",
"Zr",
"Ru",
"Ru",
"Zr",
"H"
],
"system_name": "Hstar"
}
] |
[
-24093.861565555853
] |
[] |
[] |
[] |
[] | 209
| -0.83988
| -24,076.562818
| -16.458868
| -24,093.861566
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.320125
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.99753865864038,
1.99753865864038,
0
],
[
1.99753865864038,
0,
1.9517367618816381
],
[
0,
1.99753865864038,
1.9517367618816381
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Au2Fe2",
"chemical_formula_reduced": "AuFe",
"dimension_types": [
1,
1,
1
],
"elements": [
"Au",
"Fe"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MQ==",
"lattice_vectors": [
[
3.9950777172807315,
0,
0
],
[
0,
3.9950777172807315,
0
],
[
0,
0,
3.903473723763262
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Au"
],
"concentration": [
1
],
"mass": null,
"name": "Au",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Fe",
"Au",
"Au"
],
"system_name": "bulk"
}
] |
[
-10015.588536236848
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.156770405838241,
2.4369891275418323,
9.999999292331042
],
[
2.7927518023656104,
0,
9.999999292331042
],
[
1.3640186034726307,
2.4369891275418323,
9.999999292331042
],
[
5.585503604731221,
3.2746122682658383,
12.28851483037989
],
[
1.4287331988929795,
0.8376231407240063,
12.28851483037989
],
[
2.7927518023656104,
3.2746122682658383,
12.28851483037989
],
[
4.22148500125859,
0.8376231407240063,
12.28851483037989
],
[
2.7481859055194007,
1.6111768859820053,
14.424793079202098
],
[
6.90530001133332,
4.048369713509422,
14.425339779163412
],
[
5.619329202337489,
1.657310982717238,
14.66894066192453
],
[
4.190747203433808,
4.094037610277646,
14.668945361924198
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Au6Fe6",
"chemical_formula_reduced": "AuFe",
"dimension_types": [
1,
1,
0
],
"elements": [
"Au",
"Fe"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Ng==",
"lattice_vectors": [
[
5.585503604731221,
0,
0
],
[
2.72803680694529,
4.873978655083636,
0
],
[
0,
0,
24.57702926075981
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Au"
],
"concentration": [
1
],
"mass": null,
"name": "Au",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Fe",
"Au",
"Au",
"Fe",
"Fe",
"Au",
"Au",
"Fe",
"Fe",
"Au",
"Au"
],
"system_name": "star"
}
] |
[
-30043.186482873465
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999138116
],
[
1.364018403472645,
2.436989327541818,
9.999999138116
],
[
2.7927518023656104,
0,
9.999999138116
],
[
4.156770205838256,
2.436989327541818,
9.999999138116
],
[
5.585503328680259,
3.2746125782524773,
12.288514630379906
],
[
4.221484925207614,
0.8376232507106596,
12.288514630379906
],
[
2.7927515263146487,
3.2746125782524773,
12.288514630379906
],
[
1.428733122842004,
0.8376232507106596,
12.288514630379906
],
[
2.760470361632372,
1.6171945399918666,
14.447114323887503
],
[
4.168177688534831,
4.057021107988382,
14.702470763873116
],
[
5.576376550537698,
1.6558627126799448,
14.702365131801352
],
[
6.878305614902901,
4.0331280068009185,
14.38977080598383
],
[
1.664398535034719,
0.9768286138999974,
15.590302059896532
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HAu6Fe6",
"chemical_formula_reduced": "Au6Fe6H",
"dimension_types": [
1,
1,
1
],
"elements": [
"Au",
"Fe",
"H"
],
"elements_ratios": [
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
],
"immutable_id": "CatalysisHub-U3lzdGVtOjI1NTQwNQ==",
"lattice_vectors": [
[
5.585503604731221,
0,
0
],
[
2.72803680694529,
4.873978655083636,
0
],
[
0,
0,
24.57702926075981
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Au"
],
"concentration": [
1
],
"mass": null,
"name": "Au",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Au",
"Au",
"Fe",
"Fe",
"Au",
"Au",
"Fe",
"Fe",
"Au",
"Au",
"Fe",
"H"
],
"system_name": "Hstar"
}
] |
[
-30059.325225386387
] |
[] |
[] |
[] |
[] | 214
| 0.320125
| -30,043.186483
| -16.458868
| -30,059.325225
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.131936
|
[
1,
0,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.99753865864038,
1.99753865864038,
0
],
[
1.99753865864038,
0,
1.9517367618816381
],
[
0,
1.99753865864038,
1.9517367618816381
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Au2Fe2",
"chemical_formula_reduced": "AuFe",
"dimension_types": [
1,
1,
1
],
"elements": [
"Au",
"Fe"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5ODA4MQ==",
"lattice_vectors": [
[
3.9950777172807315,
0,
0
],
[
0,
3.9950777172807315,
0
],
[
0,
0,
3.903473723763262
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Au"
],
"concentration": [
1
],
"mass": null,
"name": "Au",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Fe",
"Au",
"Au"
],
"system_name": "bulk"
}
] |
[
-10015.588536236848
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.156770405838241,
2.4369891275418323,
9.999999292331042
],
[
2.7927518023656104,
0,
9.999999292331042
],
[
1.3640186034726307,
2.4369891275418323,
9.999999292331042
],
[
5.585503604731221,
3.2746122682658383,
12.28851483037989
],
[
1.4287331988929795,
0.8376231407240063,
12.28851483037989
],
[
2.7927518023656104,
3.2746122682658383,
12.28851483037989
],
[
4.22148500125859,
0.8376231407240063,
12.28851483037989
],
[
2.7481859055194007,
1.6111768859820053,
14.424793079202098
],
[
6.90530001133332,
4.048369713509422,
14.425339779163412
],
[
5.619329202337489,
1.657310982717238,
14.66894066192453
],
[
4.190747203433808,
4.094037610277646,
14.668945361924198
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "Au6Fe6",
"chemical_formula_reduced": "AuFe",
"dimension_types": [
1,
1,
0
],
"elements": [
"Au",
"Fe"
],
"elements_ratios": [
0.5,
0.5
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwMTU5Ng==",
"lattice_vectors": [
[
5.585503604731221,
0,
0
],
[
2.72803680694529,
4.873978655083636,
0
],
[
0,
0,
24.57702926075981
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Au"
],
"concentration": [
1
],
"mass": null,
"name": "Au",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Fe",
"Au",
"Au",
"Fe",
"Fe",
"Au",
"Au",
"Fe",
"Fe",
"Au",
"Au"
],
"system_name": "star"
}
] |
[
-30043.186482873465
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999138116
],
[
1.364018403472645,
2.436989327541818,
9.999999138116
],
[
2.7927518023656104,
0,
9.999999138116
],
[
4.156770205838256,
2.436989327541818,
9.999999138116
],
[
5.585503328680259,
3.2746125782524773,
12.288514630379906
],
[
4.221484925207614,
0.8376232507106596,
12.288514630379906
],
[
2.7927515263146487,
3.2746125782524773,
12.288514630379906
],
[
1.428733122842004,
0.8376232507106596,
12.288514630379906
],
[
2.8357613117553644,
1.5213779489113937,
14.48075015120943
],
[
4.1297924465901845,
4.060569837225212,
14.652088517468346
],
[
5.757528413346272,
1.7363529560300408,
14.628788387762828
],
[
6.870395665951728,
4.169665890212116,
14.479625236003134
],
[
3.9232356261905776,
0.662213189360797,
15.522619575631559
]
],
"chemical_formula_anonymous": "AB6C6",
"chemical_formula_descriptive": "HAu6Fe6",
"chemical_formula_reduced": "Au6Fe6H",
"dimension_types": [
1,
1,
1
],
"elements": [
"Au",
"Fe",
"H"
],
"elements_ratios": [
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE3NzAxNA==",
"lattice_vectors": [
[
5.585503604731221,
0,
0
],
[
2.72803680694529,
4.873978655083636,
0
],
[
0,
0,
24.57702926075981
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Au"
],
"concentration": [
1
],
"mass": null,
"name": "Au",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Fe"
],
"concentration": [
1
],
"mass": null,
"name": "Fe",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Fe",
"Au",
"Au",
"Fe",
"Fe",
"Au",
"Au",
"Fe",
"Fe",
"Au",
"Au",
"Fe",
"H"
],
"system_name": "Hstar"
}
] |
[
-30059.777286201752
] |
[] |
[] |
[] |
[] | 215
| -0.131936
| -30,043.186483
| -16.458868
| -30,059.777286
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.401171
|
[
1,
1,
1
] |
{}
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.14772044801248,
2.14772044801248
],
[
2.14772044801248,
0,
2.14772044801248
],
[
2.14772044801248,
2.14772044801248,
0
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Cd3Pd",
"chemical_formula_reduced": "Cd3Pd",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cd",
"Pd"
],
"elements_ratios": [
0.75,
0.25
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5NzQ4Ng==",
"lattice_vectors": [
[
4.295440696024975,
0,
0
],
[
0,
4.295440696024975,
0
],
[
0,
0,
4.295440696024975
]
],
"nelements": 2,
"nperiodic_dimensions": 3,
"nsites": 4,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cd"
],
"concentration": [
1
],
"mass": null,
"name": "Cd",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cd",
"Cd",
"Cd",
"Pd"
],
"system_name": "bulk"
}
] |
[
-7458.187769924262
] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.518667692528594,
2.630409613854064,
9.999999292331042
],
[
1.518667692528594,
2.630409613854064,
9.999999292331042
],
[
3.037335385057188,
0,
9.999999292331042
],
[
3.037335385057188,
1.7536063759027116,
12.479973316830966
],
[
1.518667692528594,
4.384015989756775,
12.479973316830966
],
[
-1.518667692528594,
4.384015989756775,
12.479973316830966
],
[
0,
1.7536063759027116,
12.479973316830966
],
[
-0.0000070999994975550395,
3.4924891528473667,
15.170337426442236
],
[
1.505903193431898,
0.8842097374272173,
15.170431026435612
],
[
4.568769376682351,
0.8842043374275994,
15.170414826436758
],
[
3.0373404850568275,
3.507211251805529,
14.740272056876629
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Cd9Pd3",
"chemical_formula_reduced": "Cd3Pd",
"dimension_types": [
1,
1,
0
],
"elements": [
"Cd",
"Pd"
],
"elements_ratios": [
0.75,
0.25
],
"immutable_id": "CatalysisHub-U3lzdGVtOjE5OTgyMA==",
"lattice_vectors": [
[
6.074670570114391,
0,
0
],
[
-3.03733578505716,
5.260819627708099,
0
],
[
0,
0,
24.959946233661963
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 12,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cd"
],
"concentration": [
1
],
"mass": null,
"name": "Cd",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cd",
"Cd",
"Cd",
"Pd",
"Cd",
"Cd",
"Cd",
"Pd",
"Cd",
"Cd",
"Cd",
"Pd"
],
"system_name": "star"
}
] |
[
-22371.573669994843
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
"elements": [
"H"
],
"elements_ratios": [
1
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIwNzg5Ng==",
"lattice_vectors": [
[
19.999998584662084,
0,
0
],
[
0,
19.999998584662084,
0
],
[
0,
0,
20.737164532495132
]
],
"nelements": 1,
"nperiodic_dimensions": 0,
"nsites": 2,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"H",
"H"
],
"system_name": "H2gas"
}
] |
[
-32.917735146084034
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.518667692528594,
2.630409613854064,
9.999999292331042
],
[
1.518667692528594,
2.630409613854064,
9.999999292331042
],
[
3.037335385057188,
0,
9.999999292331042
],
[
3.037335385057188,
1.7536063759027116,
12.479973316830966
],
[
1.518667692528594,
4.384015989756775,
12.479973316830966
],
[
-1.518667692528594,
4.384015989756775,
12.479973316830966
],
[
0,
1.7536063759027116,
12.479973316830966
],
[
0.00005599999603705384,
3.486904953242543,
15.108861330792708
],
[
1.5011343937693713,
0.8869908372304074,
15.108672930806042
],
[
4.573620476339053,
0.8870056372293601,
15.108746130800862
],
[
3.037356485055695,
3.5072473518029743,
14.882823046788738
],
[
3.037344485056544,
3.5072074518057983,
16.487798533209595
]
],
"chemical_formula_anonymous": "AB3C9",
"chemical_formula_descriptive": "HCd9Pd3",
"chemical_formula_reduced": "Cd9HPd3",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cd",
"H",
"Pd"
],
"elements_ratios": [
0.6923076923076923,
0.07692307692307693,
0.23076923076923078
],
"immutable_id": "CatalysisHub-U3lzdGVtOjIzNDA4Ng==",
"lattice_vectors": [
[
6.074670570114391,
0,
0
],
[
-3.03733578505716,
5.260819627708099,
0
],
[
0,
0,
24.959946233661963
]
],
"nelements": 3,
"nperiodic_dimensions": 3,
"nsites": 13,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cd"
],
"concentration": [
1
],
"mass": null,
"name": "Cd",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cd",
"Cd",
"Cd",
"Pd",
"Cd",
"Cd",
"Cd",
"Pd",
"Cd",
"Cd",
"Cd",
"Pd",
"H"
],
"system_name": "Hstar"
}
] |
[
-22387.63136639417
] |
[] |
[] |
[] |
[] | 217
| 0.401171
| -22,371.57367
| -16.458868
| -22,387.631366
|
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
End of preview. Expand
in Data Studio
README.md exists but content is empty.
- Downloads last month
- 30