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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.411134 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4681375253375566,
2.4681375253375566,
0
],
[
2.4681375253375566,
0,
1.6971955798947287
],
[
0,
2.4681375253375566,
1.69719557... | [
-9432.480788480194
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.9569639199779267,
2.836789799249178,
9.999999292331042
],
[
2.995344388028761,
0,
9.999999292331042
],
[
0.961619531949166,
... | [
-28294.63133411137
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999313652122
],
[
0.961619431949173,
2.836789799249178,
9.999999313652122
],
[
2.9953442880287677,
0,
9.999999313652122
],
[
3.956963719977941,
... | [
-28310.679067198555
] | [] | [] | [] | [] | 461 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.568384 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9797669598980279,
1.9797669598980279,
0
],
[
1.9797669598980279,
0,
1.9206121640842295
],
[
0,
1.9797669598980279,
1.92061216... | [
-9677.49493117084
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.095637810164406,
2.4124051292815656,
9.999999292331042
],
[
2.7582942048040677,
0,
9.999999292331042
],
[
1.3373436053603376,... | [
-29022.968900056396
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999116926928
],
[
1.337343405360352,
2.4124053292815515,
9.999999116926928
],
[
2.7582943048040605,
0,
9.999999116926928
],
[
4.095637710164413,
... | [
-29039.99615139643
] | [] | [] | [] | [] | 462 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 2.739389 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4681340253378043,
2.4681340253378043,
0
],
[
2.4681340253378043,
0,
1.945607162315411
],
[
0,
2.4681340253378043,
1.945607162... | [
-10289.012389552316
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.347224392360403,
2.902812794576935,
9.999999292331042
],
[
3.142773377595668,
0,
9.999999292331042
],
[
1.2044510147647345,
... | [
-30865.233069553204
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.347224392360403,
2.902812794576935,
9.999999292331042
],
[
3.142773377595668,
0,
9.999999292331042
],
[
1.2044510147647345,
... | [
-30878.95254860876
] | [] | [] | [] | [] | 465 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.839168 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.0567975544468116,
2.0567975544468116,
0
],
[
2.0567975544468116,
0,
2.401102030081451
],
[
0,
2.0567975544468116,
2.401102030... | [
-5806.654054130479
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.9087513941566785,
0,
9.999999292331042
],
[
1.4543756970783392,
2.807253301339384,
9.999999292331042
],
[
-1.4543756970783392... | [
-17413.37458241744
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999169383786
],
[
-1.4543758970783252,
2.807253301339384,
9.999999169383786
],
[
1.4543753970783606,
2.807253301339384,
9.999999169383786
],
[
2.... | [
-17430.672617503693
] | [] | [] | [] | [] | 466 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.872307 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.0567975544468116,
2.0567975544468116,
0
],
[
2.0567975544468116,
0,
2.401102030081451
],
[
0,
2.0567975544468116,
2.401102030... | [
-5806.654054130479
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.9087513941566785,
0,
9.999999292331042
],
[
1.4543756970783392,
2.807253301339384,
9.999999292331042
],
[
-1.4543756970783392... | [
-17413.37458241744
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999169383786
],
[
-1.4543758970783252,
2.807253301339384,
9.999999169383786
],
[
1.4543753970783606,
2.807253301339384,
9.999999169383786
],
[
2.... | [
-17430.70575702359
] | [] | [] | [] | [] | 467 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.933219 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4683191253247054,
2.4683191253247054,
0
],
[
2.4683191253247054,
0,
2.323704035558667
],
[
0,
2.4683191253247054,
2.323704035... | [
-5130.63612043916
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.9828299473805675,
2.992540888227156,
9.999999292331042
],
[
3.3900309600980156,
0,
9.999999292331042
],
[
1.592799087282545,
... | [
-15386.694582616396
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999947683568
],
[
1.5927988872825591,
2.992540788227163,
9.99999947683568
],
[
3.3900307600980297,
0,
9.99999947683568
],
[
4.982829647380589,
... | [
-15404.086669361097
] | [] | [] | [] | [] | 468 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.681314 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9797669598980279,
1.9797669598980279,
0
],
[
1.9797669598980279,
0,
1.9206121640842295
],
[
0,
1.9797669598980279,
1.92061216... | [
-9677.49493117084
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.095637810164406,
2.4124051292815656,
9.999999292331042
],
[
2.7582942048040677,
0,
9.999999292331042
],
[
1.3373436053603376,... | [
-29022.968900056396
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999116926928
],
[
1.337343405360352,
2.4124053292815515,
9.999999116926928
],
[
2.7582943048040605,
0,
9.999999116926928
],
[
4.095637710164413,
... | [
-29040.109081768787
] | [] | [] | [] | [] | 472 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.87408 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.5171473218692855,
2.5171473218692855,
0
],
[
2.5171473218692855,
0,
2.6054343156214883
],
[
0,
2.5171473218692855,
2.60543431... | [
-8512.955770647237
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
0,
6.310707553410785,
9.999999292331042
],
[
1.7798733740438777,
3.1553537767053923,
9.999999292331042
],
[
-1.7798733740438777... | [
-25536.756513330427
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999124215595
],
[
-1.7798733740438777,
3.1553537767053923,
9.999999124215595
],
[
1.7798733740438777,
3.1553537767053923,
9.999999124215595
],
[
... | [
-25552.341300504475
] | [] | [] | [] | [] | 475 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.587112 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.2373266416713276,
2.2373266416713276,
0
],
[
2.2373266416713276,
0,
1.6572893827187667
],
[
0,
2.2373266416713276,
1.65728938... | [
-15769.89547039815
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.7707552331553384,
2.6036397157484865,
9.999999292331042
],
[
2.784261202966464,
0,
9.999999292331042
],
[
0.9864940301888748,... | [
-47307.331703071766
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999285757317
],
[
0.9864939301888819,
2.6036398157484792,
9.999999285757317
],
[
2.7842613029664567,
0,
9.999999285757317
],
[
3.7707552331553384... | [
-47323.20345837076
] | [] | [] | [] | [] | 476 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.575155 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.2373266416713276,
2.2373266416713276,
0
],
[
2.2373266416713276,
0,
1.6572893827187667
],
[
0,
2.2373266416713276,
1.65728938... | [
-15769.89547039815
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.7707552331553384,
2.6036397157484865,
9.999999292331042
],
[
2.784261202966464,
0,
9.999999292331042
],
[
0.9864940301888748,... | [
-47307.331703071766
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999285757317
],
[
0.9864939301888819,
2.6036398157484792,
9.999999285757317
],
[
2.7842613029664567,
0,
9.999999285757317
],
[
3.7707552331553384... | [
-47323.21541518888
] | [] | [] | [] | [] | 477 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.45552 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.0567975544468116,
2.0567975544468116,
0
],
[
2.0567975544468116,
0,
2.401102030081451
],
[
0,
2.0567975544468116,
2.401102030... | [
-5806.654054130479
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.9087513941566785,
0,
9.999999292331042
],
[
1.4543756970783392,
2.807253301339384,
9.999999292331042
],
[
-1.4543756970783392... | [
-17413.37458241744
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.9087513941566785,
0,
9.999999292331042
],
[
1.4543756970783392,
2.807253301339384,
9.999999292331042
],
[
-1.4543756970783392... | [
-17429.37792992795
] | [] | [] | [] | [] | 478 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.839071 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4683191253247054,
2.4683191253247054,
0
],
[
2.4683191253247054,
0,
2.323704035558667
],
[
0,
2.4683191253247054,
2.323704035... | [
-5130.63612043916
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.9828299473805675,
2.992540888227156,
9.999999292331042
],
[
3.3900309600980156,
0,
9.999999292331042
],
[
1.592799087282545,
... | [
-15386.694582616396
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999947683568
],
[
1.5927988872825591,
2.992540788227163,
9.99999947683568
],
[
3.3900307600980297,
0,
9.99999947683568
],
[
4.982829647380589,
... | [
-15403.992520694062
] | [] | [] | [] | [] | 479 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.732194 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.1413382484641286,
2.1413382484641286,
0
],
[
2.1413382484641286,
0,
1.5158597927273003
],
[
0,
2.1413382484641286,
1.51585979... | [
-9164.92903329734
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.499416452357143,
2.473068324988619,
9.999999292331042
],
[
2.6235778143375295,
0,
9.999999292331042
],
[
0.8758386380196139,
... | [
-27483.14597028066
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999298326916
],
[
0.8758384380196281,
2.473068324988619,
9.999999298326916
],
[
2.6235778143375295,
0,
9.999999298326916
],
[
3.4994162523571575,... | [
-27500.337032246774
] | [] | [] | [] | [] | 480 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.642142 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9797669598980279,
1.9797669598980279,
0
],
[
1.9797669598980279,
0,
1.9206121640842295
],
[
0,
1.9797669598980279,
1.92061216... | [
-9677.49493117084
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.095637810164406,
2.4124051292815656,
9.999999292331042
],
[
2.7582942048040677,
0,
9.999999292331042
],
[
1.3373436053603376,... | [
-29022.968900056396
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999116926928
],
[
1.337343405360352,
2.4124053292815515,
9.999999116926928
],
[
2.7582943048040605,
0,
9.999999116926928
],
[
4.095637710164413,
... | [
-29040.06990921297
] | [] | [] | [] | [] | 483 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.709057 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.5171473218692855,
2.5171473218692855,
0
],
[
2.5171473218692855,
0,
2.6054343156214883
],
[
0,
2.5171473218692855,
2.60543431... | [
-8512.955770647237
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
0,
6.310707553410785,
9.999999292331042
],
[
1.7798733740438777,
3.1553537767053923,
9.999999292331042
],
[
-1.7798733740438777... | [
-25536.756513330427
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999124215595
],
[
-1.7798733740438777,
3.1553537767053923,
9.999999124215595
],
[
1.7798733740438777,
3.1553537767053923,
9.999999124215595
],
[
... | [
-25552.50632366981
] | [] | [] | [] | [] | 486 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.594305 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.2373266416713276,
2.2373266416713276,
0
],
[
2.2373266416713276,
0,
1.6572893827187667
],
[
0,
2.2373266416713276,
1.65728938... | [
-15769.89547039815
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.7707552331553384,
2.6036397157484865,
9.999999292331042
],
[
2.784261202966464,
0,
9.999999292331042
],
[
0.9864940301888748,... | [
-47307.331703071766
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999285757317
],
[
0.9864939301888819,
2.6036398157484792,
9.999999285757317
],
[
2.7842613029664567,
0,
9.999999285757317
],
[
3.7707552331553384... | [
-47323.19626612989
] | [] | [] | [] | [] | 487 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.942171 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.0567975544468116,
2.0567975544468116,
0
],
[
2.0567975544468116,
0,
2.401102030081451
],
[
0,
2.0567975544468116,
2.401102030... | [
-5806.654054130479
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.9087513941566785,
0,
9.999999292331042
],
[
1.4543756970783392,
2.807253301339384,
9.999999292331042
],
[
-1.4543756970783392... | [
-17413.37458241744
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999169383786
],
[
-1.4543758970783252,
2.807253301339384,
9.999999169383786
],
[
1.4543753970783606,
2.807253301339384,
9.999999169383786
],
[
2.... | [
-17430.77562143532
] | [] | [] | [] | [] | 489 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.987604 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4683191253247054,
2.4683191253247054,
0
],
[
2.4683191253247054,
0,
2.323704035558667
],
[
0,
2.4683191253247054,
2.323704035... | [
-5130.63612043916
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.9828299473805675,
2.992540888227156,
9.999999292331042
],
[
3.3900309600980156,
0,
9.999999292331042
],
[
1.592799087282545,
... | [
-15386.694582616396
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999947683568
],
[
1.5927988872825591,
2.992540788227163,
9.99999947683568
],
[
3.3900307600980297,
0,
9.99999947683568
],
[
4.982829647380589,
... | [
-15404.141053896834
] | [] | [] | [] | [] | 491 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.167627 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.1413382484641286,
2.1413382484641286,
0
],
[
2.1413382484641286,
0,
1.5158597927273003
],
[
0,
2.1413382484641286,
1.51585979... | [
-9164.92903329734
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.499416452357143,
2.473068324988619,
9.999999292331042
],
[
2.6235778143375295,
0,
9.999999292331042
],
[
0.8758386380196139,
... | [
-27483.14597028066
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.499416452357143,
2.473068324988619,
9.999999292331042
],
[
2.6235778143375295,
0,
9.999999292331042
],
[
0.8758386380196139,
... | [
-27499.43721083104
] | [] | [] | [] | [] | 492 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.276164 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.1851981453603,
2.1851981453603,
0
],
[
2.1851981453603,
0,
1.5433042907851384
],
[
0,
2.1851981453603,
1.5433042907851384
... | [
-5627.584461557479
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.565556647676606,
2.522703721476076,
9.999999292331042
],
[
2.6752104106836505,
0,
9.999999292331042
],
[
0.8903462369929562,
... | [
-16878.36402627507
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999318901882
],
[
0.890346436992942,
2.522703821476069,
9.999999318901882
],
[
2.6752103106836573,
0,
9.999999318901882
],
[
3.5655567476765992,
... | [
-16894.546729731028
] | [] | [] | [] | [] | 494 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.129266 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.1967935445397293,
2.1967935445397293,
0
],
[
2.1967935445397293,
0,
1.8629109681675644
],
[
0,
2.1967935445397293,
1.86291096... | [
-8339.353408638754
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.085269210898159,
2.616227114857715,
9.999999292331042
],
[
2.880357196166048,
0,
9.999999292331042
],
[
1.204912014732111,
... | [
-25015.014011494346
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.614736180844811,
0.47029999698084174,
9.999999302759827
],
[
4.8196480955769285,
3.086527311838543,
9.999999302759827
],
[
1.9392907994108874,
3.086527311838543,
9.9999993027... | [
-25031.602144977704
] | [] | [] | [] | [] | 496 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.048324 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.127086349472691,
2.127086349472691,
0
],
[
2.127086349472691,
0,
1.4987173939404148
],
[
0,
2.127086349472691,
1.498717393940... | [
-11083.3856247026
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.4652198547771302,
2.4546728262904116,
9.999999292331042
],
[
2.60202351586286,
0,
9.999999292331042
],
[
0.8631963389142703,
... | [
-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"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.4527850770438206,
2.4458644194084034,
9.999999416289503
],
[
6.054808392906695,
2.4458644194084034,
9.999999416289503
],
[
6.918004831820959,
4.900537245698815,
9.99999941628... | [
-33259.13342963623
] | [] | [] | [] | [] | 497 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.028177 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.1413382484641286,
2.1413382484641286,
0
],
[
2.1413382484641286,
0,
1.5158597927273003
],
[
0,
2.1413382484641286,
1.51585979... | [
-9164.92903329734
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.499416452357143,
2.473068324988619,
9.999999292331042
],
[
2.6235778143375295,
0,
9.999999292331042
],
[
0.8758386380196139,
... | [
-27483.14597028066
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.499416452357143,
2.473068324988619,
9.999999292331042
],
[
2.6235778143375295,
0,
9.999999292331042
],
[
0.8758386380196139,
... | [
-27499.576660873885
] | [] | [] | [] | [] | 498 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.064537 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.127086349472691,
2.127086349472691,
0
],
[
2.127086349472691,
0,
1.4987173939404148
],
[
0,
2.127086349472691,
1.498717393940... | [
-11083.3856247026
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.4652198547771302,
2.4546728262904116,
9.999999292331042
],
[
2.60202351586286,
0,
9.999999292331042
],
[
0.8631963389142703,
... | [
-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"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.4527850770438206,
2.4458644194084034,
9.999999416289503
],
[
6.054808392906695,
2.4458644194084034,
9.999999416289503
],
[
6.918004831820959,
4.900537245698815,
9.99999941628... | [
-33259.24629129984
] | [] | [] | [] | [] | 499 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.261257 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.1967935445397293,
2.1967935445397293,
0
],
[
2.1967935445397293,
0,
1.8629109681675644
],
[
0,
2.1967935445397293,
1.86291096... | [
-8339.353408638754
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.085269210898159,
2.616227114857715,
9.999999292331042
],
[
2.880357196166048,
0,
9.999999292331042
],
[
1.204912014732111,
... | [
-25015.014011494346
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.614736180844811,
0.47029999698084174,
9.999999302759827
],
[
4.8196480955769285,
3.086527311838543,
9.999999302759827
],
[
1.9392907994108874,
3.086527311838543,
9.9999993027... | [
-25031.2116216185
] | [] | [] | [] | [] | 500 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.894541 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8767878671855391,
1.8767878671855391
],
[
1.8767878671855391,
0,
1.8767878671855391
],
[
1.8767878671855391,
1.8767878671855391,
... | [
-8826.558443418908
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3270894060859957,
2.2985863373361686,
9.999999292331042
],
[
1.3270894060859957,
2.2985863373361686,
9.999999292331042
],
[
... | [
-26472.882619986594
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999194032458
],
[
-1.3270894060859957,
2.2985863373361686,
9.999999194032458
],
[
1.3270894060859957,
2.2985863373361686,
9.999999194032458
],
[
... | [
-26490.236028742387
] | [] | [] | [] | [] | 503 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.157246 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9045198652230315,
1.9045198652230315
],
[
1.9045198652230315,
0,
1.9045198652230315
],
[
1.9045198652230315,
1.9045198652230315,
... | [
-9144.018054202203
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3466989046982922,
2.3325509349325992,
9.999999292331042
],
[
1.3466989046982922,
2.3325509349325992,
9.999999292331042
],
[
... | [
-27424.07917852496
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999104087255
],
[
-1.3466989046982922,
2.3325508349326065,
9.999999104087255
],
[
1.3466989046982922,
2.3325508349326065,
9.999999104087255
],
[
... | [
-27441.69529169498
] | [] | [] | [] | [] | 507 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.05831 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9028890653384383,
1.9028890653384383
],
[
1.9028890653384383,
0,
1.9028890653384383
],
[
1.9028890653384383,
1.9028890653384383,
... | [
-8808.023704542393
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3455458047798936,
2.3305536350739424,
9.999999292331042
],
[
1.3455458047798936,
2.3305536350739424,
9.999999292331042
],
[
... | [
-26416.701022690206
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999118089779
],
[
-1.3455459047798863,
2.330553835073928,
9.999999118089779
],
[
1.3455459047798863,
2.330553835073928,
9.999999118089779
],
[
2.... | [
-26434.218199894425
] | [] | [] | [] | [] | 508 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.521979 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.5062213226424843,
2.5062213226424843
],
[
2.5062213226424843,
0,
2.5062213226424843
],
[
2.5062213226424843,
2.5062213226424843,
... | [
-5877.136131896002
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7721660745892993,
3.0694816827822944,
9.999999292331042
],
[
1.7721660745892993,
3.0694816827822944,
9.999999292331042
],
[
... | [
-17627.150986243403
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7721660745892993,
3.0694816827822944,
9.999999292331042
],
[
1.7721660745892993,
3.0694816827822944,
9.999999292331042
],
[
... | [
-17644.370843295925
] | [] | [] | [] | [] | 527 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -2.124317 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.113561950429771,
2.113561950429771
],
[
2.113561950429771,
0,
2.113561950429771
],
[
2.113561950429771,
2.113561950429771,
... | [
-7680.855151925433
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4945139942378765,
2.588574116814632,
9.999999292331042
],
[
1.4945139942378765,
2.588574116814632,
9.999999292331042
],
[
2.... | [
-23034.409776677006
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999909633807
],
[
-1.4945138942378835,
2.588574316814618,
9.99999909633807
],
[
1.4945138942378835,
2.588574316814618,
9.99999909633807
],
[
2.989... | [
-23051.930802523304
] | [] | [] | [] | [] | 528 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.319349 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.409759629468779,
2.409759629468779
],
[
2.409759629468779,
0,
2.409759629468779
],
[
2.409759629468779,
2.409759629468779,
... | [
-6859.731071567646
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7039573794162173,
2.9513407911427594,
9.999999292331042
],
[
1.7039573794162173,
2.9513407911427594,
9.999999292331042
],
[
... | [
-20575.207711338076
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7039573794162173,
2.9513407911427594,
9.999999292331042
],
[
1.7039573794162173,
2.9513407911427594,
9.999999292331042
],
[
... | [
-20592.326253333504
] | [] | [] | [] | [] | 540 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.348642 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.4196601287681516,
2.4196601287681516
],
[
2.4196601287681516,
0,
2.4196601287681516
],
[
2.4196601287681516,
2.4196601287681516,
... | [
-6630.598882322374
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7109580789207994,
2.963466290284675,
9.999999292331042
],
[
1.7109580789207994,
2.963466290284675,
9.999999292331042
],
[
3.... | [
-19888.044302031947
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7109580789207994,
2.963466290284675,
9.999999292331042
],
[
1.7109580789207994,
2.963466290284675,
9.999999292331042
],
[
3.... | [
-19905.17749055474
] | [] | [] | [] | [] | 541 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.316324 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.403497029911964,
2.403497029911964
],
[
2.403497029911964,
0,
2.403497029911964
],
[
2.403497029911964,
2.403497029911964,
... | [
-6964.279495632016
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.699529079729594,
2.9436705916855552,
9.999999292331042
],
[
1.699529079729594,
2.9436705916855552,
9.999999292331042
],
[
3.... | [
-20889.207986374407
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.699529079729594,
2.9436705916855552,
9.999999292331042
],
[
1.699529079729594,
2.9436705916855552,
9.999999292331042
],
[
3.... | [
-20906.325015961116
] | [] | [] | [] | [] | 542 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.318008 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.417054028952577,
2.417054028952577
],
[
2.417054028952577,
0,
2.417054028952577
],
[
2.417054028952577,
2.417054028952577,
... | [
-6741.472212967489
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7091152790512085,
2.9602744905105487,
9.999999292331042
],
[
1.7091152790512085,
2.9602744905105487,
9.999999292331042
],
[
... | [
-20221.06729156909
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7091152790512085,
2.9602744905105487,
9.999999292331042
],
[
1.7091152790512085,
2.9602744905105487,
9.999999292331042
],
[
... | [
-20238.185162939964
] | [] | [] | [] | [] | 543 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.360469 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.437872827479296,
2.437872827479296
],
[
2.437872827479296,
0,
2.437872827479296
],
[
2.437872827479296,
2.437872827479296,
... | [
-6590.124350907257
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7238363780094421,
2.985772188706156,
9.999999292331042
],
[
1.7238363780094421,
2.985772188706156,
9.999999292331042
],
[
3.... | [
-19767.039875889313
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7238363780094421,
2.985772188706156,
9.999999292331042
],
[
1.7238363780094421,
2.985772188706156,
9.999999292331042
],
[
3.... | [
-19784.178977990046
] | [] | [] | [] | [] | 544 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.33152 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.511015022303249,
2.511015022303249,
0
],
[
2.511015022303249,
0,
1.77995247403828
],
[
0,
2.511015022303249,
1.77995247403828... | [
-10982.343286359015
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.1072162093450375,
2.9006653947289,
9.999999292331042
],
[
3.077885782187562,
0,
9.999999292331042
],
[
1.0293304271574757,
... | [
-32942.54462803542
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999320243443
],
[
1.0293304271574757,
2.900665294728907,
9.999999320243443
],
[
3.077885782187562,
0,
9.999999320243443
],
[
4.1072162093450375,
... | [
-32959.66925558474
] | [] | [] | [] | [] | 545 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.363253 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.4361531276009933,
2.4361531276009933
],
[
2.4361531276009933,
0,
2.4361531276009933
],
[
2.4361531276009933,
2.4361531276009933,
... | [
null
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7226203780954947,
2.983666088855198,
9.999999292331042
],
[
1.7226203780954947,
2.983666088855198,
9.999999292331042
],
[
3.... | [
-22992.155116802252
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7226203780954947,
2.983666088855198,
9.999999292331042
],
[
1.7226203780954947,
2.983666088855198,
9.999999292331042
],
[
3.... | [
-23009.29561076527
] | [] | [] | [] | [] | 546 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.393818 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.5232275214390083,
2.5232275214390083
],
[
2.5232275214390083,
0,
2.5232275214390083
],
[
2.5232275214390083,
2.5232275214390083,
... | [
-7132.202299504877
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7841912737383132,
3.09030998130834,
9.999999292331042
],
[
1.7841912737383132,
3.09030998130834,
9.999999292331042
],
[
3.56... | [
-21392.55726893861
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7841912737383132,
3.09030998130834,
9.999999292331042
],
[
1.7841912737383132,
3.09030998130834,
9.999999292331042
],
[
3.56... | [
-21409.713045631146
] | [] | [] | [] | [] | 547 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.558078 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.497845023235249,
2.497845023235249
],
[
2.497845023235249,
0,
2.497845023235249
],
[
2.497845023235249,
2.497845023235249,
... | [
-5835.599005600976
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7662430750084515,
3.0592227835082846,
9.999999292331042
],
[
1.7662430750084515,
3.0592227835082846,
9.999999292331042
],
[
... | [
-17503.09725582622
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7662430750084515,
3.0592227835082846,
9.999999292331042
],
[
1.7662430750084515,
3.0592227835082846,
9.999999292331042
],
[
... | [
-17520.33516232571
] | [] | [] | [] | [] | 548 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.47487 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.529789620974629,
2.529789620974629
],
[
2.529789620974629,
0,
2.529789620974629
],
[
2.529789620974629,
2.529789620974629,
... | [
-8283.055821322014
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7888314734099406,
3.0983468807395935,
9.999999292331042
],
[
1.7888314734099406,
3.0983468807395935,
9.999999292331042
],
[
... | [
-24845.175706200655
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999143849584
],
[
-1.7888313734099475,
3.098346780739601,
9.999999143849584
],
[
1.7888313734099475,
3.098346780739601,
9.999999143849584
],
[
3.... | [
-24862.372008943243
] | [] | [] | [] | [] | 549 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.381983 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.502491622906424,
2.502491622906424
],
[
2.502491622906424,
0,
2.502491622906424
],
[
2.502491622906424,
2.502491622906424,
... | [
-10543.388191167165
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7695288747759255,
3.0649137831055504,
9.999999292331042
],
[
1.7695288747759255,
3.0649137831055504,
9.999999292331042
],
[
... | [
-31626.184006553784
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7695288747759255,
3.0649137831055504,
9.999999292331042
],
[
1.7695288747759255,
3.0649137831055504,
9.999999292331042
],
[
... | [
-31643.333865450615
] | [] | [] | [] | [] | 550 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.56982 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.481288924406873,
2.481288924406873
],
[
2.481288924406873,
0,
2.481288924406873
],
[
2.481288924406873,
2.481288924406873,
... | [
-5858.399460060959
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7545361758369125,
3.038945884943218,
9.999999292331042
],
[
1.7545361758369125,
3.038945884943218,
9.999999292331042
],
[
3.... | [
-17570.752810005353
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7545361758369125,
3.038945884943218,
9.999999292331042
],
[
1.7545361758369125,
3.038945884943218,
9.999999292331042
],
[
3.... | [
-17587.996587360914
] | [] | [] | [] | [] | 552 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.471708 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.468134325337783,
2.468134325337783,
0
],
[
2.468134325337783,
0,
1.6909816803344673
],
[
0,
2.468134325337783,
1.690981680334... | [
-9058.301255280532
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999200549276
],
[
0.9557359323655301,
2.835077799370331,
9.999999200549276
],
[
2.9918382882768766,
0,
9.999999200549276
],
[
3.947574220642407,
... | [
-27172.275359769545
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.8229435864092545,
2.7455702880515562,
9.999999200549276
],
[
6.8147818746861315,
2.7455702880515562,
9.999999200549276
],
[
4.778679518774784,
5.580648087421887,
9.9999992005... | [
-27189.2059357295
] | [] | [] | [] | [] | 553 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.061088 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.468134325337783,
2.468134325337783,
0
],
[
2.468134325337783,
0,
1.6909816803344673
],
[
0,
2.468134325337783,
1.690981680334... | [
-9058.301255280532
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999200549276
],
[
0.9557359323655301,
2.835077799370331,
9.999999200549276
],
[
2.9918382882768766,
0,
9.999999200549276
],
[
3.947574220642407,
... | [
-27172.275359769545
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.8229435864092545,
2.7455702880515562,
9.999999200549276
],
[
6.8147818746861315,
2.7455702880515562,
9.999999200549276
],
[
4.778679518774784,
5.580648087421887,
9.9999992005... | [
-27188.795315402742
] | [] | [] | [] | [] | 554 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -0.785585 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.5852356170508877,
2.5852356170508877,
0
],
[
2.5852356170508877,
0,
2.2990416373039486
],
[
0,
2.5852356170508877,
2.29904163... | [
-7207.227359032002
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.987448447053731,
3.104046380336258,
9.999999292331042
],
[
3.4596593551706296,
0,
9.999999292331042
],
[
8.447107902224353,
... | [
-21616.936855023294
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999443185784
],
[
1.527788891883115,
3.1040462803362647,
9.999999443185784
],
[
3.4596592551706364,
0,
9.999999443185784
],
[
4.987448147053751,
... | [
-21633.788515112843
] | [] | [] | [] | [] | 568 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.647101 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.014668757428136,
2.014668757428136
],
[
2.014668757428136,
0,
2.014668757428136
],
[
2.014668757428136,
2.014668757428136,
... | [
-8606.921392690945
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4245858991864708,
2.467455225385841,
9.999999292331042
],
[
1.4245858991864708,
2.467455225385841,
9.999999292331042
],
[
2.... | [
-25820.166788603325
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999106081342
],
[
-1.4245858991864708,
2.4674553253858336,
9.999999106081342
],
[
1.4245858991864708,
2.4674553253858336,
9.999999106081342
],
[
... | [
-25837.272757306724
] | [] | [] | [] | [] | 569 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.431986 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.5584615189456077,
2.5584615189456077
],
[
2.5584615189456077,
0,
2.5584615189456077
],
[
2.5584615189456077,
2.5584615189456077,
... | [
-5826.716606358761
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.8091054719752127,
3.1334626782545576,
9.999999292331042
],
[
1.8091054719752127,
3.1334626782545576,
9.999999292331042
],
[
... | [
-17475.99875348857
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999917252708
],
[
-1.8091053719752197,
3.1334627782545503,
9.99999917252708
],
[
1.8091058719751842,
3.1334627782545503,
9.99999917252708
],
[
3.6... | [
-17493.17361406884
] | [] | [] | [] | [] | 584 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.003887 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.8500358983117926,
2.8500358983117926,
0
],
[
2.8500358983117926,
0,
1.9420399625678506
],
[
0,
2.8500358983117926,
1.94203996... | [
-5991.639001276397
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.542414478547405,
3.2708360685330686,
9.999999292331042
],
[
3.4488154559380186,
0,
9.999999292331042
],
[
1.0935991226093795,... | [
-17970.721914576203
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
8.916810170987421,
6.420688418205097,
9.99999917237265
],
[
4.374395992439993,
3.1498521496720424,
9.99999917237265
],
[
7.823211248378027,
3.1498521496720424,
9.99999917237265... | [
-17987.68272551294
] | [] | [] | [] | [] | 585 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.477114 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.5432378200229415,
2.5432378200229415
],
[
2.5432378200229415,
0,
2.5432378200229415
],
[
2.5432378200229415,
2.5432378200229415,
... | [
-5731.7779687666025
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7983406727370042,
3.1148174795740204,
9.999999292331042
],
[
1.7983406727370042,
3.1148174795740204,
9.999999292331042
],
[
... | [
-17191.486014712747
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7983406727370042,
3.1148174795740204,
9.999999292331042
],
[
1.7983406727370042,
3.1148174795740204,
9.999999292331042
],
[
... | [
-17208.683439244636
] | [] | [] | [] | [] | 586 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -0.938802 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.7902973025393076,
2.7902973025393076,
0
],
[
2.7902973025393076,
0,
1.9819766597416544
],
[
0,
2.7902973025393076,
1.98197665... | [
-5801.966497470057
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.570255276577199,
3.22437817182075,
9.999999292331042
],
[
3.422549357796789,
0,
9.999999292331042
],
[
1.147706018780402,
... | [
-17402.31454510569
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.020568735059027368,
0.014511527221295192,
9.99999915540277
],
[
3.4431179928558238,
0.014511527221295192,
9.99999915540277
],
[
1.1682746538394364,
3.2388897990420373,
9.9999... | [
-17419.24281354029
] | [] | [] | [] | [] | 587 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.358239 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.5060230226565174,
2.5060230226565174
],
[
2.5060230226565174,
0,
2.5060230226565174
],
[
2.5060230226565174,
2.5060230226565174,
... | [
-4340.9252055676725
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7720258745992208,
3.0692388827994765,
9.999999292331042
],
[
1.7720258745992208,
3.0692388827994765,
9.999999292331042
],
[
... | [
-13018.441487754859
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7720258745992208,
3.0692388827994765,
9.999999292331042
],
[
1.7720258745992208,
3.0692388827994765,
9.999999292331042
],
[
... | [
-13035.579475005195
] | [] | [] | [] | [] | 588 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.39271 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.4918678236582372,
2.4918678236582372
],
[
2.4918678236582372,
0,
2.4918678236582372
],
[
2.4918678236582372,
2.4918678236582372,
... | [
-9915.726411122736
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7620166753075408,
3.051902384026327,
9.999999292331042
],
[
1.7620166753075408,
3.051902384026327,
9.999999292331042
],
[
0,... | [
-29742.949088233614
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7620166753075408,
3.051902384026327,
9.999999292331042
],
[
1.7620166753075408,
3.051902384026327,
9.999999292331042
],
[
3.... | [
-29760.104310630264
] | [] | [] | [] | [] | 589 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.507234 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.562184618682135,
2.562184618682135
],
[
2.562184618682135,
0,
2.562184618682135
],
[
2.562184618682135,
2.562184618682135,
... | [
-6244.931536067244
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.8117381717889045,
3.138022477931875,
9.999999292331042
],
[
1.8117381717889045,
3.138022477931875,
9.999999292331042
],
[
3.... | [
-18730.517708739495
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.9999991383399
],
[
-1.8117383717888902,
3.1380222779318885,
9.9999991383399
],
[
1.811737871788926,
3.1380222779318885,
9.9999991383399
],
[
3.62347... | [
-18747.73019313967
] | [] | [] | [] | [] | 590 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.52721 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.5405085202160858,
2.5405085202160858
],
[
2.5405085202160858,
0,
2.5405085202160858
],
[
2.5405085202160858,
2.5405085202160858,
... | [
-6435.1051907057235
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.79641087287357,
3.111474779810573,
9.999999292331042
],
[
1.79641087287357,
3.111474779810573,
9.999999292331042
],
[
3.5928... | [
-19300.622501614034
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.79641087287357,
3.111474779810573,
9.999999292331042
],
[
1.79641087287357,
3.111474779810573,
9.999999292331042
],
[
3.5928... | [
-19317.844974224772
] | [] | [] | [] | [] | 591 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.500894 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.463634025656255,
2.463634025656255
],
[
2.463634025656255,
0,
2.463634025656255
],
[
2.463634025656255,
2.463634025656255,
... | [
-6228.21822477583
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7420522767203592,
3.0173230864733966,
9.999999292331042
],
[
1.7420522767203592,
3.0173230864733966,
9.999999292331042
],
[
... | [
-18680.90434303472
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7420522767203592,
3.0173230864733966,
9.999999292331042
],
[
1.7420522767203592,
3.0173230864733966,
9.999999292331042
],
[
... | [
-18698.113657444734
] | [] | [] | [] | [] | 596 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -2.155593 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.994515858854294,
1.994515858854294,
0
],
[
1.994515858854294,
0,
1.4100660002139993
],
[
0,
1.994515858854294,
1.410066000213... | [
-10570.398928764487
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.2566033695402723,
2.30296293702645,
9.999999292331042
],
[
2.4425915271453675,
0,
9.999999292331042
],
[
0.8140118423949048,
... | [
-31702.804426250845
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.2560471719659723,
2.302569583092407,
9.999999314371152
],
[
5.698638499111354,
2.302569583092407,
9.999999314371152
],
[
4.07005911436087,
4.605532420118864,
9.99999931437115... | [
-31721.418886726842
] | [] | [] | [] | [] | 597 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -2.205676 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.994515858854294,
1.994515858854294,
0
],
[
1.994515858854294,
0,
1.4100660002139993
],
[
0,
1.994515858854294,
1.410066000213... | [
-10570.398928764487
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.2566033695402723,
2.30296293702645,
9.999999292331042
],
[
2.4425915271453675,
0,
9.999999292331042
],
[
0.8140118423949048,
... | [
-31702.804426250845
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.2560471719659723,
2.302569583092407,
9.999999314371152
],
[
5.698638499111354,
2.302569583092407,
9.999999314371152
],
[
4.07005911436087,
4.605532420118864,
9.99999931437115... | [
-31721.46896955096
] | [] | [] | [] | [] | 598 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.284672 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8570037685855987,
1.8570037685855987
],
[
1.8570037685855987,
0,
1.8570037685855987
],
[
1.8570037685855987,
1.8570037685855987,
... | [
-10085.894922750043
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.313099907075989,
2.274355839050886,
9.999999292331042
],
[
1.313099907075989,
2.274355839050886,
9.999999292331042
],
[
2.62... | [
-30250.307621809494
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999371435786
],
[
-1.313099907075989,
2.274355839050886,
9.999999371435786
],
[
1.313099907075989,
2.274355839050886,
9.999999371435786
],
[
2.62... | [
-30267.051161819072
] | [] | [] | [] | [] | 599 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.008668 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8780876670935565,
1.8780876670935565,
0
],
[
1.8780876670935565,
0,
1.9443468624045985
],
[
0,
1.8780876670935565,
1.94434686... | [
-10577.068790384961
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.656016512041943,
0,
9.999999292331042
],
[
1.328008206020975,
2.354564633374758,
9.999999292331042
],
[
-1.328008206020975,
... | [
-31724.626633909884
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.2111534857841555,
0.8415658986458355,
9.999999267980689
],
[
5.219209702146438,
3.1549862349322475,
9.999999267980689
],
[
3.914407294483261,
0.8415658986458355,
9.9999992679... | [
-31741.07683316054
] | [] | [] | [] | [] | 600 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.906171 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8541716687860175,
1.8541716687860175
],
[
1.8541716687860175,
0,
1.8541716687860175
],
[
1.8541716687860175,
1.8541716687860175,
... | [
-9913.922374060949
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3110973072177068,
2.270887139296355,
9.999999292331042
],
[
1.3110973072177068,
2.270887139296355,
9.999999292331042
],
[
2.... | [
-29734.720580722602
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999187211445
],
[
-1.3110974072177,
2.270887339296341,
9.999999187211445
],
[
1.3110974072177,
2.270887339296341,
9.999999187211445
],
[
2.622194... | [
-29752.085619079626
] | [] | [] | [] | [] | 601 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -2.08487 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.1342474489659224,
2.1342474489659224
],
[
2.1342474489659224,
0,
2.1342474489659224
],
[
2.1342474489659224,
2.1342474489659224,
... | [
-8105.066698514868
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.5091408932027761,
2.613908615021788,
9.999999292331042
],
[
1.5091408932027761,
2.613908615021788,
9.999999292331042
],
[
3.... | [
-24308.350854985067
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999377163975
],
[
-1.5091408932027761,
2.6139088150217744,
9.999999377163975
],
[
1.5091408932027761,
2.6139088150217744,
9.999999377163975
],
[
... | [
-24325.852157612164
] | [] | [] | [] | [] | 602 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -2.119909 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.114757850345141,
2.114757850345141
],
[
2.114757850345141,
0,
2.114757850345141
],
[
2.114757850345141,
2.114757850345141,
... | [
-8034.1202116801005
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4953596941780287,
2.5900389167109727,
9.999999292331042
],
[
1.4953596941780287,
2.5900389167109727,
9.999999292331042
],
[
... | [
-24094.309188602678
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999948714498
],
[
1.4953598941780148,
2.59003881671098,
9.99999948714498
],
[
2.9907192883560647,
0,
9.99999948714498
],
[
4.48607918253408,
... | [
-24111.828010598994
] | [] | [] | [] | [] | 603 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -2.234332 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.994515858854294,
1.994515858854294,
0
],
[
1.994515858854294,
0,
1.4100660002139993
],
[
0,
1.994515858854294,
1.410066000213... | [
-10570.398928764487
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.2566033695402723,
2.30296293702645,
9.999999292331042
],
[
2.4425915271453675,
0,
9.999999292331042
],
[
0.8140118423949048,
... | [
-31702.804426250845
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.2560471719659723,
2.302569583092407,
9.999999314371152
],
[
5.698638499111354,
2.302569583092407,
9.999999314371152
],
[
4.07005911436087,
4.605532420118864,
9.99999931437115... | [
-31721.4976255872
] | [] | [] | [] | [] | 604 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.631823 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8541716687860175,
1.8541716687860175
],
[
1.8541716687860175,
0,
1.8541716687860175
],
[
1.8541716687860175,
1.8541716687860175,
... | [
-9913.922374060949
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3110973072177068,
2.270887139296355,
9.999999292331042
],
[
1.3110973072177068,
2.270887139296355,
9.999999292331042
],
[
2.... | [
-29734.720580722602
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999187211445
],
[
-1.3110974072177,
2.270887339296341,
9.999999187211445
],
[
1.3110974072177,
2.270887339296341,
9.999999187211445
],
[
2.622194... | [
-29751.811271050297
] | [] | [] | [] | [] | 606 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.187901 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8541716687860175,
1.8541716687860175
],
[
1.8541716687860175,
0,
1.8541716687860175
],
[
1.8541716687860175,
1.8541716687860175,
... | [
-9913.922374060949
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3110973072177068,
2.270887139296355,
9.999999292331042
],
[
1.3110973072177068,
2.270887139296355,
9.999999292331042
],
[
2.... | [
-29734.720580722602
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3110973072177068,
2.270887139296355,
9.999999292331042
],
[
1.3110973072177068,
2.270887139296355,
9.999999292331042
],
[
2.... | [
-29750.991546887202
] | [] | [] | [] | [] | 607 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -2.12439 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.1224064498038735,
2.1224064498038735
],
[
2.1224064498038735,
0,
2.1224064498038735
],
[
2.1224064498038735,
2.1224064498038735,
... | [
-7843.446601605574
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.5007679937953002,
2.599406416048064,
9.999999292331042
],
[
1.5007679937953002,
2.599406416048064,
9.999999292331042
],
[
3.... | [
-23522.729685255923
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999254380933
],
[
1.5007678937953075,
2.5994063160480714,
9.999999254380933
],
[
3.001535787590615,
0,
9.999999254380933
],
[
4.502303681385922,
... | [
-23540.25074783759
] | [] | [] | [] | [] | 613 |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.624735 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.476309224759271,
2.476309224759271
],
[
2.476309224759271,
0,
2.476309224759271
],
[
2.476309224759271,
2.476309224759271,
... | [
-6193.977437315631
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7510150760860899,
3.0328469853748183,
9.999999292331042
],
[
1.7510150760860899,
3.0328469853748183,
9.999999292331042
],
[
... | [
-18577.175106524955
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7510150760860899,
3.0328469853748183,
9.999999292331042
],
[
1.7510150760860899,
3.0328469853748183,
9.999999292331042
],
[
... | [
-18594.446341527408
] | [] | [] | [] | [] | 614 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.869885 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8769295671755115,
1.8769295671755115
],
[
1.8769295671755115,
0,
1.8769295671755115
],
[
1.8769295671755115,
1.8769295671755115,
... | [
-8783.08159008828
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3271896060789048,
2.2987598373238907,
9.999999292331042
],
[
1.3271896060789048,
2.2987598373238907,
9.999999292331042
],
[
... | [
-26342.712468448426
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999099591792
],
[
-1.3271894060789189,
2.2987598373238907,
9.999999099591792
],
[
1.3271899060788839,
2.2987598373238907,
9.999999099591792
],
[
... | [
-26360.04122069718
] | [] | [] | [] | [] | 616 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.582084 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8764573672089275,
1.8764573672089275
],
[
1.8764573672089275,
0,
1.8764573672089275
],
[
1.8764573672089275,
1.8764573672089275,
... | [
-11230.358877887922
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.326855706102534,
2.2981815373648153,
9.999999292331042
],
[
1.326855706102534,
2.2981815373648153,
9.999999292331042
],
[
2.... | [
-33684.60037233185
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999303005586
],
[
-1.3268559061025198,
2.2981813373648294,
9.999999303005586
],
[
1.3268554061025548,
2.2981813373648294,
9.999999303005586
],
[
... | [
-33701.64132365127
] | [] | [] | [] | [] | 618 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.848442 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8764573672089275,
1.8764573672089275
],
[
1.8764573672089275,
0,
1.8764573672089275
],
[
1.8764573672089275,
1.8764573672089275,
... | [
-11230.358877887922
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.326855706102534,
2.2981815373648153,
9.999999292331042
],
[
1.326855706102534,
2.2981815373648153,
9.999999292331042
],
[
2.... | [
-33684.60037233185
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999303005586
],
[
-1.3268559061025198,
2.2981813373648294,
9.999999303005586
],
[
1.3268554061025548,
2.2981813373648294,
9.999999303005586
],
[
... | [
-33701.90768228224
] | [] | [] | [] | [] | 621 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.963151 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8053309722423223,
1.8053309722423223
],
[
1.8053309722423223,
0,
1.8053309722423223
],
[
1.8053309722423223,
1.8053309722423223,
... | [
-12705.114729027659
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.2765617096616841,
2.21106984352944,
9.999999292331042
],
[
1.2765617096616841,
2.21106984352944,
9.999999292331042
],
[
2.55... | [
-38107.81455049618
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999095586869
],
[
-1.27656190966167,
2.21106984352944,
9.999999095586869
],
[
1.276561409661705,
2.21106984352944,
9.999999095586869
],
[
2.55312... | [
-38125.236569354965
] | [] | [] | [] | [] | 622 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.550843 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.7139853787065666,
1.7139853787065666,
0
],
[
1.7139853787065666,
0,
2.030195056329388
],
[
0,
1.7139853787065666,
2.030195056... | [
-15815.93742238021
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.4239411284651986,
0,
9.999999292331042
],
[
1.2119705142326027,
2.3644769326732957,
9.999999292331042
],
[
-1.211970514232602... | [
-47441.489628628726
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.316993354485186,
1.023609712784518,
9.99999917908169
],
[
0.6599980425125099,
1.023609712784518,
9.99999917908169
],
[
1.7656624642680656,
3.1806900601346273,
9.9999991790816... | [
-47458.49933910255
] | [] | [] | [] | [] | 625 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.689229 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8053309722423223,
1.8053309722423223
],
[
1.8053309722423223,
0,
1.8053309722423223
],
[
1.8053309722423223,
1.8053309722423223,
... | [
-12705.114729027659
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.2765617096616841,
2.21106984352944,
9.999999292331042
],
[
1.2765617096616841,
2.21106984352944,
9.999999292331042
],
[
2.55... | [
-38107.81455049618
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999095586869
],
[
-1.27656190966167,
2.21106984352944,
9.999999095586869
],
[
1.276561409661705,
2.21106984352944,
9.999999095586869
],
[
2.55312... | [
-38124.9626471838
] | [] | [] | [] | [] | 626 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.654136 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.825932270784432,
1.825932270784432
],
[
1.825932270784432,
0,
1.825932270784432
],
[
1.825932270784432,
1.825932270784432,
... | [
-13491.92743777241
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.2911291086307946,
2.236301141743899,
9.999999292331042
],
[
1.2911291086307946,
2.236301141743899,
9.999999292331042
],
[
2.... | [
-40469.06485231959
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999187317238
],
[
-1.2911289086308086,
2.236301341743885,
9.999999187317238
],
[
1.2911294086307732,
2.236301341743885,
9.999999187317238
],
[
2.... | [
-40486.17785543783
] | [] | [] | [] | [] | 628 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.702702 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8398933697964486,
1.8398933697964486
],
[
1.8398933697964486,
0,
1.8398933697964486
],
[
1.8398933697964486,
1.8398933697964486,
... | [
-7289.662723159462
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3010010079321908,
2.25339994053387,
9.999999292331042
],
[
1.3010010079321908,
2.25339994053387,
9.999999292331042
],
[
2.60... | [
-21862.639521509445
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999307212352
],
[
-1.3010009079321978,
2.253399840533877,
9.999999307212352
],
[
1.3010014079321628,
2.253399840533877,
9.999999307212352
],
[
2.... | [
-21879.801090689267
] | [] | [] | [] | [] | 631 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.182959 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8356732700950917,
1.8356732700950917
],
[
1.8356732700950917,
0,
1.8356732700950917
],
[
1.8356732700950917,
1.8356732700950917,
... | [
-12864.024617793073
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.2980170081433593,
2.2482314408996285,
9.999999292331042
],
[
1.2980170081433593,
2.2482314408996285,
9.999999292331042
],
[
... | [
-38586.19971942692
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999227625324
],
[
-1.2980169081433661,
2.2482313408996357,
9.999999227625324
],
[
1.2980169081433661,
2.2482313408996357,
9.999999227625324
],
[
... | [
-38602.47562758701
] | [] | [] | [] | [] | 632 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.718626 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.8356732700950917,
1.8356732700950917
],
[
1.8356732700950917,
0,
1.8356732700950917
],
[
1.8356732700950917,
1.8356732700950917,
... | [
-12864.024617793073
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.2980170081433593,
2.2482314408996285,
9.999999292331042
],
[
1.2980170081433593,
2.2482314408996285,
9.999999292331042
],
[
... | [
-38586.19971942692
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999227625324
],
[
-1.2980169081433661,
2.2482313408996357,
9.999999227625324
],
[
1.2980169081433661,
2.2482313408996357,
9.999999227625324
],
[
... | [
-38603.37721284464
] | [] | [] | [] | [] | 634 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.303195 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8511291690013256,
1.8511291690013256,
0
],
[
1.8511291690013256,
0,
1.9459831622888026
],
[
0,
1.8511291690013256,
1.94598316... | [
-16133.16258899593
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.617865214741792,
0,
9.999999292331042
],
[
1.308932607370896,
2.3452678340326636,
9.999999292331042
],
[
-1.308932607370896,
... | [
-48395.787310624175
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.1416442955609674,
0.86182542160554,
9.999999389999006
],
[
3.827456105494389,
0.86182542160554,
9.999999389999006
],
[
5.103275015208639,
3.14776175983691,
9.999999389999006
... | [
-48412.54937287852
] | [] | [] | [] | [] | 636 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.565125 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9123776646669595,
1.9123776646669595
],
[
1.9123776646669595,
0,
1.9123776646669595
],
[
1.9123776646669595,
1.9123776646669595,
... | [
-9028.176652359582
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.35225520430509,
2.342174734251553,
9.999999292331042
],
[
1.35225520430509,
2.342174734251553,
9.999999292331042
],
[
2.7045... | [
-27079.56221282602
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999130319479
],
[
-1.352255404305076,
2.342174834251546,
9.999999130319479
],
[
1.352254904305111,
2.342174834251546,
9.999999130319479
],
[
2.70... | [
-27096.586205194668
] | [] | [] | [] | [] | 637 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.535173 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9278727635704194,
1.9278727635704194
],
[
1.9278727635704194,
0,
1.9278727635704194
],
[
1.9278727635704194,
1.9278727635704194,
... | [
-9190.732774316391
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3632119035297185,
2.3611523329085675,
9.999999292331042
],
[
1.3632119035297185,
2.3611523329085675,
9.999999292331042
],
[
... | [
-27567.969045721667
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999373696037
],
[
-1.3632119035297185,
2.3611523329085675,
9.999999373696037
],
[
1.3632119035297185,
2.3611523329085675,
9.999999373696037
],
[
... | [
-27584.96308611193
] | [] | [] | [] | [] | 639 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.013993 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.3573058331807717,
2.3573058331807717,
0
],
[
2.3573058331807717,
0,
1.6668686820408694
],
[
0,
2.3573058331807717,
1.66686868... | [
-9311.208875522616
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.8494623275854813,
2.721982407373741,
9.999999292331042
],
[
2.8870977956890367,
0,
9.999999292331042
],
[
0.9623645318964447,... | [
-27931.478669995548
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.8494579700802647,
2.721979296861316,
9.999999087336658
],
[
6.736555765769301,
2.721979296861316,
9.999999087336658
],
[
4.811822401976716,
5.4439616042350645,
9.999999087336... | [
-27948.95153087606
] | [] | [] | [] | [] | 643 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.151857 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.3573058331807717,
2.3573058331807717,
0
],
[
2.3573058331807717,
0,
1.6668686820408694
],
[
0,
2.3573058331807717,
1.66686868... | [
-9311.208875522616
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.8494623275854813,
2.721982407373741,
9.999999292331042
],
[
2.8870977956890367,
0,
9.999999292331042
],
[
0.9623645318964447,... | [
-27931.478669995548
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.8494623275854813,
2.721982407373741,
9.999999292331042
],
[
2.8870977956890367,
0,
9.999999292331042
],
[
0.9623645318964447,... | [
-27948.089394505845
] | [] | [] | [] | [] | 644 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 1.226427 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.3573058331807717,
2.3573058331807717,
0
],
[
2.3573058331807717,
0,
1.6668686820408694
],
[
0,
2.3573058331807717,
1.66686868... | [
-9311.208875522616
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.8494623275854813,
2.721982407373741,
9.999999292331042
],
[
2.8870977956890367,
0,
9.999999292331042
],
[
0.9623645318964447,... | [
-27931.478669995548
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.8494623275854813,
2.721982407373741,
9.999999292331042
],
[
2.8870977956890367,
0,
9.999999292331042
],
[
0.9623645318964447,... | [
-27946.71111097379
] | [] | [] | [] | [] | 645 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.076019 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0516508548110277,
2.0516508548110277
],
[
2.0516508548110277,
0,
2.0516508548110277
],
[
2.0516508548110277,
2.0516508548110277,
... | [
-7003.417983882304
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4507361973358954,
2.512748822180553,
9.999999292331042
],
[
1.4507361973358954,
2.512748822180553,
9.999999292331042
],
[
2.... | [
-21003.776271649498
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999304948807
],
[
-1.4507363973358813,
2.512748822180553,
9.999999304948807
],
[
1.4507358973359168,
2.512748822180553,
9.999999304948807
],
[
2.... | [
-21021.311157750224
] | [] | [] | [] | [] | 650 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.665019 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0516508548110277,
2.0516508548110277
],
[
2.0516508548110277,
0,
2.0516508548110277
],
[
2.0516508548110277,
2.0516508548110277,
... | [
-7003.417983882304
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4507361973358954,
2.512748822180553,
9.999999292331042
],
[
1.4507361973358954,
2.512748822180553,
9.999999292331042
],
[
2.... | [
-21003.776271649498
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999304948807
],
[
-1.4507363973358813,
2.512748822180553,
9.999999304948807
],
[
1.4507358973359168,
2.512748822180553,
9.999999304948807
],
[
2.... | [
-21020.90015850495
] | [] | [] | [] | [] | 651 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.145425 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.014025157473682,
2.014025157473682
],
[
2.014025157473682,
0,
2.014025157473682
],
[
2.014025157473682,
2.014025157473682,
... | [
-7345.266725499357
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4241308992186699,
2.466667025441619,
9.999999292331042
],
[
1.4241308992186699,
2.466667025441619,
9.999999292331042
],
[
2.... | [
-22028.191584720418
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999201373505
],
[
-1.4241308992186699,
2.4666668254416337,
9.999999201373505
],
[
1.4241308992186699,
2.4666668254416337,
9.999999201373505
],
[
... | [
-22045.79587767346
] | [] | [] | [] | [] | 654 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.701265 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.034226656044084,
2.034226656044084
],
[
2.034226656044084,
0,
2.034226656044084
],
[
2.034226656044084,
2.034226656044084,
... | [
-7662.67661400937
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4384153982078003,
2.491408623690733,
9.999999292331042
],
[
1.4384153982078003,
2.491408623690733,
9.999999292331042
],
[
2.... | [
-22979.360374857893
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999908648642
],
[
-1.4384153982078003,
2.491408823690719,
9.99999908648642
],
[
1.4384153982078003,
2.491408823690719,
9.99999908648642
],
[
2.876... | [
-22996.52050714059
] | [] | [] | [] | [] | 655 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.696879 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0104838577242883,
2.0104838577242883
],
[
2.0104838577242883,
0,
2.0104838577242883
],
[
2.0104838577242883,
2.0104838577242883,
... | [
-7896.904673260698
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4216267993958773,
2.4623298257485495,
9.999999292331042
],
[
1.4216267993958773,
2.4623298257485495,
9.999999292331042
],
[
... | [
-23681.59725800646
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999932981432
],
[
-1.4216268993958703,
2.4623298257485495,
9.99999932981432
],
[
1.4216263993959053,
2.4623298257485495,
9.99999932981432
],
[
2.8... | [
-23698.75300463042
] | [] | [] | [] | [] | 660 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.113476 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0104838577242883,
2.0104838577242883
],
[
2.0104838577242883,
0,
2.0104838577242883
],
[
2.0104838577242883,
2.0104838577242883,
... | [
-7896.904673260698
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4216267993958773,
2.4623298257485495,
9.999999292331042
],
[
1.4216267993958773,
2.4623298257485495,
9.999999292331042
],
[
... | [
-23681.59725800646
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999932981432
],
[
-1.4216268993958703,
2.4623298257485495,
9.99999932981432
],
[
1.4216263993959053,
2.4623298257485495,
9.99999932981432
],
[
2.8... | [
-23699.16960166553
] | [] | [] | [] | [] | 663 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.542739 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8853153665820743,
1.8853153665820743,
0
],
[
1.8853153665820743,
0,
2.3023771370679054
],
[
0,
1.8853153665820743,
2.30237713... | [
-8175.856233352867
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.6662377113186206,
0,
9.999999292331042
],
[
1.3331189056593067,
2.6605066117241924,
9.999999292331042
],
[
-1.333118905659306... | [
-24517.083155333472
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.6074744382591426,
1.18672349716892,
9.999999379584038
],
[
3.583293727669634,
1.18672349716892,
9.999999379584038
],
[
1.801905853732933,
3.5704513284798893,
9.99999937958403... | [
-24534.084761712955
] | [] | [] | [] | [] | 664 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.75467 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9933127589394337,
1.9933127589394337
],
[
1.9933127589394337,
0,
1.9933127589394337
],
[
1.9933127589394337,
1.9933127589394337,
... | [
-8328.930316896787
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4094850002551147,
2.4412996272367913,
9.999999292331042
],
[
1.4094850002551147,
2.4412996272367913,
9.999999292331042
],
[
... | [
-24978.10470702171
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999301267595
],
[
-1.409484900255122,
2.441299827236777,
9.999999301267595
],
[
1.409484900255122,
2.441299827236777,
9.999999301267595
],
[
2.81... | [
-24995.318244638496
] | [] | [] | [] | [] | 665 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.438249 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9787334599711655,
1.9787334599711655,
0
],
[
1.9787334599711655,
0,
1.9768138601070098
],
[
0,
1.9787334599711655,
1.97681386... | [
-9039.507091777885
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.194048603200179,
2.4230450285286125,
9.999999292331042
],
[
2.7969622020676534,
0,
9.999999292331042
],
[
1.3970864011325252,... | [
-27109.671468254353
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.191259189768959,
0.8055328162022491,
9.999999450873297
],
[
1.3942968877013127,
0.8055328162022491,
9.999999450873297
],
[
2.791383288833838,
3.2285776447308763,
9.9999994508... | [
-27126.56858455248
] | [] | [] | [] | [] | 668 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.65154 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9890409592417357,
1.9890409592417357
],
[
1.9890409592417357,
0,
1.9890409592417357
],
[
1.9890409592417357,
1.9890409592417357,
... | [
-8099.308404376086
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4064643004688804,
2.4360676276070437,
9.999999292331042
],
[
1.4064643004688804,
2.4360676276070437,
9.999999292331042
],
[
... | [
-24289.62658120074
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999483196369
],
[
-1.4064644004688733,
2.43606782760703,
9.999999483196369
],
[
1.4064644004688733,
2.43606782760703,
9.999999483196369
],
[
2.81... | [
-24306.73698903325
] | [] | [] | [] | [] | 669 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.741557 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9890409592417357,
1.9890409592417357
],
[
1.9890409592417357,
0,
1.9890409592417357
],
[
1.9890409592417357,
1.9890409592417357,
... | [
-8099.308404376086
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4064643004688804,
2.4360676276070437,
9.999999292331042
],
[
1.4064643004688804,
2.4360676276070437,
9.999999292331042
],
[
... | [
-24289.62658120074
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999483196369
],
[
-1.4064644004688733,
2.43606782760703,
9.999999483196369
],
[
1.4064644004688733,
2.43606782760703,
9.999999483196369
],
[
2.81... | [
-24306.82700565164
] | [] | [] | [] | [] | 670 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.777555 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9933127589394337,
1.9933127589394337
],
[
1.9933127589394337,
0,
1.9933127589394337
],
[
1.9933127589394337,
1.9933127589394337,
... | [
-8328.930316896787
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4094850002551147,
2.4412996272367913,
9.999999292331042
],
[
1.4094850002551147,
2.4412996272367913,
9.999999292331042
],
[
... | [
-24978.10470702171
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999301267595
],
[
-1.409484900255122,
2.441299827236777,
9.999999301267595
],
[
1.409484900255122,
2.441299827236777,
9.999999301267595
],
[
2.81... | [
-24995.341129276272
] | [] | [] | [] | [] | 672 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.736974 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9890409592417357,
1.9890409592417357
],
[
1.9890409592417357,
0,
1.9890409592417357
],
[
1.9890409592417357,
1.9890409592417357,
... | [
-8099.308404376086
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4064643004688804,
2.4360676276070437,
9.999999292331042
],
[
1.4064643004688804,
2.4360676276070437,
9.999999292331042
],
[
... | [
-24289.62658120074
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999483196369
],
[
-1.4064644004688733,
2.43606782760703,
9.999999483196369
],
[
1.4064644004688733,
2.43606782760703,
9.999999483196369
],
[
2.81... | [
-24306.82242271037
] | [] | [] | [] | [] | 674 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.709704 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.984146959588069,
1.984146959588069
],
[
1.984146959588069,
0,
1.984146959588069
],
[
1.984146959588069,
1.984146959588069,
... | [
-8433.08433031971
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4030038007137693,
2.4300738280312064,
9.999999292331042
],
[
1.4030038007137693,
2.4300738280312064,
9.999999292331042
],
[
... | [
-25290.737966487923
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999119029443
],
[
-1.403003900713762,
2.4300738280312064,
9.999999119029443
],
[
1.403003400713798,
2.4300738280312064,
9.999999119029443
],
[
-4... | [
-25307.906538517385
] | [] | [] | [] | [] | 676 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.833888 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9933127589394337,
1.9933127589394337
],
[
1.9933127589394337,
0,
1.9933127589394337
],
[
1.9933127589394337,
1.9933127589394337,
... | [
-8328.930316896787
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4094850002551147,
2.4412996272367913,
9.999999292331042
],
[
1.4094850002551147,
2.4412996272367913,
9.999999292331042
],
[
... | [
-24978.10470702171
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999301267595
],
[
-1.409484900255122,
2.441299827236777,
9.999999301267595
],
[
1.409484900255122,
2.441299827236777,
9.999999301267595
],
[
2.81... | [
-24995.39746228315
] | [] | [] | [] | [] | 677 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.681382 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.984146959588069,
1.984146959588069
],
[
1.984146959588069,
0,
1.984146959588069
],
[
1.984146959588069,
1.984146959588069,
... | [
-8433.08433031971
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4030038007137693,
2.4300738280312064,
9.999999292331042
],
[
1.4030038007137693,
2.4300738280312064,
9.999999292331042
],
[
... | [
-25290.737966487923
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999119029443
],
[
-1.403003900713762,
2.4300738280312064,
9.999999119029443
],
[
1.403003400713798,
2.4300738280312064,
9.999999119029443
],
[
-4... | [
-25307.878215684545
] | [] | [] | [] | [] | 678 |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.055728 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9282990635402515,
1.9282990635402515
],
[
1.9282990635402515,
0,
1.9282990635402515
],
[
1.9282990635402515,
1.9282990635402515,
... | [
-10854.867678433497
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3635133035083893,
2.3616743328716265,
9.999999292331042
],
[
1.3635133035083893,
2.3616743328716265,
9.999999292331042
],
[
... | [
-32557.702163453032
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999242109254
],
[
-1.3635134035083822,
2.3616743328716265,
9.999999242109254
],
[
1.3635134035083822,
2.3616743328716265,
9.999999242109254
],
[
... | [
-32574.21675898783
] | [] | [] | [] | [] | 681 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.