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
| -4.407775
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CH4Ngas + star -> CH4Nstar
|
[
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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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
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[] |
[] |
[] |
[] |
[] |
HNO2gas + star -> HNO2star
|
[
0,
1,
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oc20-is2re_all_val_ood_both_data
| -1.605332
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[] |
[] |
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] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
2,
1,
0
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{
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oc20-is2re_all_val_ood_both_data
| 0.449374
|
[] |
[] |
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[
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[] |
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
2,
1,
0
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|
oc20-is2re_all_val_ood_both_data
| -0.618004
|
[] |
[] |
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H2Ngas + star -> H2Nstar
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oc20-is2re_all_val_ood_both_data
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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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oc20-is2re_all_val_ood_both_data
| 0.302686
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
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oc20-is2re_all_val_ood_both_data
| -1.300368
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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oc20-is2re_all_val_ood_both_data
| -0.864229
|
[] |
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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
| 0.123138
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[] |
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] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
2,
2,
1
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{
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|
oc20-is2re_all_val_ood_both_data
| -3.368272
|
[] |
[] |
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] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
2,
2,
1
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{
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|
oc20-is2re_all_val_ood_both_data
| -1.504524
|
[] |
[] |
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[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
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oc20-is2re_all_val_ood_both_data
| 0.899214
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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oc20-is2re_all_val_ood_both_data
| -1.865221
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[] |
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[
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] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
2,
0,
1
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{
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|
oc20-is2re_all_val_ood_both_data
| -1.512447
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
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1,
0,
2
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{
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|
oc20-is2re_all_val_ood_both_data
| 0.15432
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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oc20-is2re_all_val_ood_both_data
| 0.568684
|
[] |
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"system_name": "CHstar"
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] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
2,
1,
1
] |
{
"shift": 0.144,
"sites_coords": [
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],
"top": true
}
|
oc20-is2re_all_val_ood_both_data
| -1.949925
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
1,
1
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oc20-is2re_all_val_ood_both_data
| -2.830745
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[] |
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[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
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oc20-is2re_all_val_ood_both_data
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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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[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
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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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[] |
[] |
[] |
[] |
[] |
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
|
[
2,
1,
0
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{
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oc20-is2re_all_val_ood_both_data
| -2.560047
|
[] |
[] |
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] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
2,
1,
1
] |
{
"shift": 0.041,
"sites_coords": [
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1.72,
21.48
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],
"top": true
}
|
oc20-is2re_all_val_ood_both_data
| -0.941512
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
1,
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{
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oc20-is2re_all_val_ood_both_data
| -2.939125
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[] |
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[] |
[] |
[] |
[] |
[] |
C2H3O2gas + star -> C2H3O2star
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[
1,
1,
0
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{
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|
oc20-is2re_all_val_ood_both_data
| -0.381158
|
[] |
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[
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] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
0,
1,
2
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{
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|
oc20-is2re_all_val_ood_both_data
| -0.304292
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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oc20-is2re_all_val_ood_both_data
| 0.517189
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[] |
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[] |
CHgas + star -> CHstar
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
[
2,
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{
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oc20-is2re_all_val_ood_both_data
| 0.722286
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[] |
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[
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[
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] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
2,
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|
oc20-is2re_all_val_ood_both_data
| -1.66906
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[] |
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[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
C2H3O2gas + star -> C2H3O2star
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oc20-is2re_all_val_ood_both_data
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[] |
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] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
1,
2
] |
{
"shift": 0.078,
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]
],
"top": true
}
|
oc20-is2re_all_val_ood_both_data
| -0.302648
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
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oc20-is2re_all_val_ood_both_data
| -2.062776
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[] |
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[] |
[] |
CHgas + star -> CHstar
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oc20-is2re_all_val_ood_both_data
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[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
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2,
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1
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{
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|
oc20-is2re_all_val_ood_both_data
| 0.867827
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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oc20-is2re_all_val_ood_both_data
| 0.303444
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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1,
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oc20-is2re_all_val_ood_both_data
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[] |
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[
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[] |
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
[
2,
1,
1
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{
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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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oc20-is2re_all_val_ood_both_data
| -0.179188
|
[] |
[] |
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] |
[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
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0,
1,
2
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{
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|
oc20-is2re_all_val_ood_both_data
| -3.529922
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CH4Ngas + star -> CH4Nstar
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2,
1,
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oc20-is2re_all_val_ood_both_data
| 2.505044
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[] |
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[] |
[] |
[] |
[] |
[] |
HNO2gas + star -> HNO2star
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oc20-is2re_all_val_ood_both_data
| 0.340597
|
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
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2,
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{
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oc20-is2re_all_val_ood_both_data
| 1.002467
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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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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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{
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oc20-is2re_all_val_ood_both_data
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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oc20-is2re_all_val_ood_both_data
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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{
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oc20-is2re_all_val_ood_both_data
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] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
0,
2
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{
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|
oc20-is2re_all_val_ood_both_data
| -1.198146
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[] |
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}
] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
2,
0,
1
] |
{
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"sites_coords": [
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],
"top": true
}
|
oc20-is2re_all_val_ood_both_data
| 1.301209
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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oc20-is2re_all_val_ood_both_data
| -3.488985
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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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] |
[] |
[] |
[] |
[] |
[] |
C2H3O2gas + star -> C2H3O2star
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2,
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
2,
1,
0
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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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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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oc20-is2re_all_val_ood_both_data
| -0.57812
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[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
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oc20-is2re_all_val_ood_both_data
| -0.283431
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
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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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[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
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oc20-is2re_all_val_ood_both_data
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[] |
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] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
1,
0,
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oc20-is2re_all_val_ood_both_data
| -2.665416
|
[] |
[] |
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[
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[] |
[] |
[] |
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] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
0,
1
] |
{
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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2,
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oc20-is2re_all_val_ood_both_data
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
[
2,
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{
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|
oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
C2H3O2gas + star -> C2H3O2star
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oc20-is2re_all_val_ood_both_data
| 0.160527
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
1,
1
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{
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oc20-is2re_all_val_ood_both_data
| -1.643251
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
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2,
1,
0
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{
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|
oc20-is2re_all_val_ood_both_data
| -0.054775
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
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2,
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{
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oc20-is2re_all_val_ood_both_data
| -1.932623
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[] |
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[] |
[] |
[] |
CHgas + star -> CHstar
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
[
1,
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{
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oc20-is2re_all_val_ood_both_data
| 4.311828
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[] |
[] |
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[
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[
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] |
[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
[
1,
0,
0
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{
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|
oc20-is2re_all_val_ood_both_data
| -6.487455
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
C2H3O2gas + star -> C2H3O2star
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oc20-is2re_all_val_ood_both_data
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
[
1,
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oc20-is2re_all_val_ood_both_data
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[] |
[] |
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}
] |
[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
2,
1
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{
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|
oc20-is2re_all_val_ood_both_data
| 3.757787
|
[] |
[] |
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}
] |
[] |
[] |
[] |
[] |
[] |
HNO2gas + star -> HNO2star
|
[
2,
2,
-1
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{
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|
oc20-is2re_all_val_ood_both_data
| 0.73061
|
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
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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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[] |
[] |
[] |
[] |
[] |
CH4Ngas + star -> CH4Nstar
|
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2,
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{
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oc20-is2re_all_val_ood_both_data
| 1.603758
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[] |
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[] |
[] |
[] |
[] |
[] |
HNO2gas + star -> HNO2star
|
[
1,
0,
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{
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oc20-is2re_all_val_ood_both_data
| -1.160094
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[] |
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[
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] |
[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
[
2,
1,
2
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{
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"top": true
}
|
oc20-is2re_all_val_ood_both_data
| -1.474294
|
[] |
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
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oc20-is2re_all_val_ood_both_data
| 0.502618
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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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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
0,
0
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{
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|
oc20-is2re_all_val_ood_both_data
| -0.629181
|
[] |
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] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
2,
1,
1
] |
{
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"top": true
}
|
oc20-is2re_all_val_ood_both_data
| -4.084489
|
[] |
[] |
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[] |
[] |
CH4Ngas + star -> CH4Nstar
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oc20-is2re_all_val_ood_both_data
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
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oc20-is2re_all_val_ood_both_data
| -3.033519
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[] |
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[] |
[] |
[] |
[] |
[] |
C2H3O2gas + star -> C2H3O2star
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oc20-is2re_all_val_ood_both_data
| 1.19372
|
[] |
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[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
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oc20-is2re_all_val_ood_both_data
| -0.231471
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[] |
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[] |
[] |
[] |
[] |
CHgas + star -> CHstar
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oc20-is2re_all_val_ood_both_data
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[] |
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oc20-is2re_all_val_ood_both_data
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] |
[] |
[] |
[] |
[] |
[] |
H2Ngas + star -> H2Nstar
|
[
2,
1,
1
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{
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|
oc20-is2re_all_val_ood_both_data
| 1.178247
|
[] |
[] |
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] |
[] |
[] |
[] |
[] |
[] |
CHOgas + star -> CHOstar
|
[
2,
1,
1
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oc20-is2re_all_val_ood_both_data
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[] |
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[] |
[] |
[] |
[] |
[] |
CHgas + star -> CHstar
|
[
1,
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1
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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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},
{
"attached": null,
"chemical_symbols": [
"Ru"
],
"concentration": [
1
],
"mass": null,
"name": "Ru",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"C",
"C",
"H",
"H",
"H",
"O",
"O"
],
"system_name": "C2H3O2star"
}
] |
[] |
[] |
[] |
[] |
[] |
C2H3O2gas + star -> C2H3O2star
|
[
2,
1,
1
] |
{
"shift": 0.062,
"sites_coords": [
[
2.11,
5.56,
25.38
]
],
"top": true
}
|
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