publication
string | reaction_energy
float64 | 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 | equation
string | miller_index
list | sites
dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
oc20-is2re_all_val_ood_both_data
| -1.500569
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
HNO2gas + star -> HNO2star
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oc20-is2re_all_val_ood_both_data
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[] |
[] |
[] |
[] |
[] |
HNO2gas + star -> HNO2star
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[
2,
1,
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{
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oc20-is2re_all_val_ood_both_data
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[] |
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[
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[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
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2,
1,
0
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oc20-is2re_all_val_ood_both_data
| -2.361652
|
[] |
[] |
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] |
[] |
[] |
[] |
[] |
[] |
C2H3O2gas + star -> C2H3O2star
|
[
1,
2,
2
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{
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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0,
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oc20-is2re_all_val_ood_both_data
| -3.97904
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[] |
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[] |
[] |
[] |
[] |
[] |
CH4Ngas + star -> CH4Nstar
|
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1,
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{
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oc20-is2re_all_val_ood_both_data
| 3.723228
|
[] |
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[] |
[] |
[] |
[] |
[] |
HNO2gas + star -> HNO2star
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oc20-is2re_all_val_ood_both_data
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[] |
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] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
2,
-1,
2
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{
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"top": true
}
|
oc20-is2re_all_val_ood_both_data
| -1.190354
|
[] |
[] |
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] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
2,
0,
1
] |
{
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"top": false
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|
oc20-is2re_all_val_ood_both_data
| -0.799527
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
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2,
1,
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{
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oc20-is2re_all_val_ood_both_data
| -3.635337
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[] |
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[] |
[] |
[] |
[] |
[] |
CH4Ngas + star -> CH4Nstar
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oc20-is2re_all_val_ood_both_data
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[] |
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"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"C",
"H"
],
"system_name": "CHstar"
}
] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
2,
2,
1
] |
{
"shift": 0.083,
"sites_coords": [
[
8.93,
6.22,
21.36
]
],
"top": true
}
|
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