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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
oc20-is2re_all_val_id_data | CH3Ogas + star -> CH3Ostar | -3.241482 | [
2,
1,
0
] | {"shift": 0.083, "top": true, "sites_coords": [[1.2, 3.61, 25.25]]} | [] | [] | [] | [
null
] | [] | [] | [
{
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],
[
1.2045496702194214,
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25.971466064453125
],
[
0.330891728401184,
2.862539052963257,
26.9371185... | [
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{
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[
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12.936198234558105
],
[
3.6136491298675533,
14.638223648071289,
18.89681243... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | HNgas + star -> HNstar | -1.301365 | [
1,
1,
1
] | {"shift": 0.062, "top": false, "sites_coords": [[4.96, 0.34, 17.11]]} | [] | [] | [] | [
null
] | [] | [] | [
{
"cartesian_site_positions": [
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]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "... | [
-11.56
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{
"cartesian_site_positions": [
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15.35377311706543
],
[
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4.975372314453124,
13.4276895... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H2Ogas + star -> C2H2Ostar | -2.462601 | [
2,
1,
0
] | {"shift": 0.083, "top": true, "sites_coords": [[0.0, 2.1, 23.23]]} | [] | [] | [] | [
null
] | [] | [] | [
{
"cartesian_site_positions": [
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[
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[
0,
0.5711401700973511,
24.890247344970703
],
[
0,
3.205... | [
-28.722
] | [] | [] | [] | [] | [
{
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[
0,
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[
0,
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[
0,
0,
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[
4.411549091339111,
5.4524... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H3gas + star -> C2H3star | -3.146101 | [
1,
1,
1
] | {"shift": 0.083, "top": true, "sites_coords": [[7.59, 5.0, 22.19]]} | [] | [] | [] | [
null
] | [] | [] | [
{
"cartesian_site_positions": [
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[
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23.619688034057617
],
[
8.108485221862793,
3.690928220748902,
23.787799835205... | [
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{
"cartesian_site_positions": [
[
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[
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[
2.0310845375061035,
1.17264723777771,
15.33995532989502
],
[
4.0621... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | H2O2gas + star -> H2O2star | 0.367232 | [
1,
1,
0
] | {"shift": 0.25, "top": true, "sites_coords": [[1.57, 1.22, 17.51]]} | [] | [] | [] | [
null
] | [] | [] | [
{
"cartesian_site_positions": [
[
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[
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]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "O1... | [
-10.681
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{
"cartesian_site_positions": [
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[
0,
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[
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11.183188438415527
],
[
2.6663451194763... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H2Ogas + star -> C2H2Ostar | -2.015304 | [
1,
2,
1
] | {"shift": 0.237, "top": false, "sites_coords": [[6.68, 4.93, 20.05]]} | [] | [] | [
{
"cartesian_site_positions": [
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[
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],
[
10.24010193,
6.03716731,
18.96257047
],
[
0.6580821,
5.43064604,
... | [
-480.10644185
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{
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],
[
6.418994903564453,
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21.927494049... | [
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{
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],
[
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6.99105453491211,
19.407434463500... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | Cgas + star -> Cstar | -3.265734 | [
1,
0,
0
] | {"shift": 0.125, "top": false, "sites_coords": [[8.74, 1.57, 20.79], [7.48, 2.2, 20.5]]} | [] | [] | [] | [
null
] | [] | [] | [
{
"cartesian_site_positions": [
[
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[
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20.497413635253906
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],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "C2... | [
-14.564
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{
"cartesian_site_positions": [
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],
[
2.614788293838501,
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16.625782012939453
],
... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H4Ogas + star -> C2H4Ostar | -2.933848 | [
2,
1,
1
] | {"shift": 0.041, "top": true, "sites_coords": [[2.95, 2.1, 20.45]]} | [] | [] | [
{
"cartesian_site_positions": [
[
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[
2.6224928,
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[
0.46897804,
1.1892659,
18.03719489
],
[
2.22328612,
7.07924817,
... | [
-71.961488
] | [] | [] | [
{
"cartesian_site_positions": [
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22.604042053222656
],
[
2.0345864295959473,
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21.74900817... | [
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{
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[
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],
[
0.5467857122421265,
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18.040119171... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CNgas + star -> CNstar | -5.440501 | [
1,
0,
1
] | {"shift": 0.983, "top": true, "sites_coords": [[2.68, 7.86, 20.15]]} | [] | [] | [
{
"cartesian_site_positions": [
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0,
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[
0,
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[
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[
0.89730033,
2.54167607,
13.8580137... | [
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{
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],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "C1... | [
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{
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[
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[
... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | Hgas + star -> Hstar | 0.25593 | [
1,
0,
2
] | {"shift": 0.045, "top": false, "sites_coords": [[1.36, 14.39, 19.02]]} | [] | [] | [
{
"cartesian_site_positions": [
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[
0,
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[
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18.11438508
],
[
7.08023544,
6.03512821,
... | [
-480.82038759
] | [] | [] | [
{
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],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
]... | [
-3.477
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{
"cartesian_site_positions": [
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[
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],
... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH2Ogas + star -> CH2Ostar | -0.513895 | [
1,
0,
2
] | {"shift": 0.001, "top": true, "sites_coords": [[5.48, 8.16, 15.6], [5.03, 7.15, 14.82]]} | [] | [] | [] | [
null
] | [] | [] | [
{
"cartesian_site_positions": [
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[
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16.60638618469... | [
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],
[
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6.33006572723... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH2Ogas + star -> CH2Ostar | -1.589816 | [
2,
1,
1
] | {"shift": 0.101, "top": true, "sites_coords": [[5.05, 6.42, 24.99]]} | [] | [] | [
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[
1.55897197,
6.36346494,
... | [
-357.93858738
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{
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],
[
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24.06754112243... | [
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{
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[
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20.25593948... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H2Ogas + star -> C2H2Ostar | -2.245916 | [
1,
1,
0
] | {"shift": 0.125, "top": true, "sites_coords": [[7.9, 3.3, 23.79]]} | [] | [] | [
{
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],
... | [
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] | [] | [] | [
{
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],
[
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25.84199714... | [
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[
4.6009387969970... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H5Ogas + star -> C2H5Ostar | -3.176879 | [
1,
1,
1
] | {"shift": 0.097, "top": true, "sites_coords": [[0.88, 2.89, 32.01]]} | [] | [] | [] | [
null
] | [] | [] | [
{
"cartesian_site_positions": [
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],
[
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33.455802917... | [
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{
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],
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26.379726... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | NOgas + star -> NOstar | 3.122969 | [
2,
1,
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] | {"shift": 0.097, "top": false, "sites_coords": [[9.28, 10.56, 22.2]]} | [] | [] | [
{
"cartesian_site_positions": [
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[
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2.91545536... | [
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] | [] | [] | [
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],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "N... | [
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[
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20.019798... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH3Ogas + star -> CH3Ostar | -2.207316 | [
1,
1,
2
] | {"shift": 0.02, "top": true, "sites_coords": [[5.01, 2.39, 24.37]]} | [] | [] | [
{
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[
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... | [
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],
[
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24.3140392303... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH2Ogas + star -> CH2Ostar | -0.461957 | [
2,
1,
0
] | {"shift": 0.042, "top": false, "sites_coords": [[14.13, 5.64, 22.06]]} | [] | [] | [] | [
null
] | [] | [] | [
{
"cartesian_site_positions": [
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],
[
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23.9778518676... | [
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[
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20.50828742980... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H3Ogas + star -> C2H3Ostar | -2.151053 | [
1,
2,
1
] | {"shift": 0.207, "top": false, "sites_coords": [[2.91, 6.39, 18.55]]} | [] | [] | [
{
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],
[
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],
[
9.52717086,
10.72286477,... | [
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] | [] | [] | [
{
"cartesian_site_positions": [
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[
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19.749439239501... | [
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[
1.4135315418243408,
5.4213738441467285,
14.934840202... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H2Ogas + star -> C2H2Ostar | -1.79327 | [
1,
1,
1
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[
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[
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23.0621089935302... | [
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[
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oc20-is2re_all_val_id_data | CH2gas + star -> CH2star | -2.07775 | [
1,
2,
1
] | {"shift": 0.119, "top": false, "sites_coords": [[6.47, 3.2, 19.58]]} | [] | [] | [
{
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[
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[
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{
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[
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20.280591964721... | [
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[
8.74132251739502,
2.5643317699432377,
18.30658340454... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | N2Ogas + star -> N2Ostar | 2.475906 | [
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1,
1
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[
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16.02071467
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[
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21.04321289... | [
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[
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oc20-is2re_all_val_id_data | HN2gas + star -> HN2star | -0.078058 | [
1,
0,
2
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null
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{
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[
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25.9114074... | [
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[
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10.760424613952637,
14.219554901... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | NO3gas + star -> NO3star | 3.133778 | [
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0,
2
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[
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27.27954723
... | [
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[
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27.805734634... | [
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[
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[
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oc20-is2re_all_val_id_data | HNOgas + star -> HNOstar | -1.965279 | [
1,
0,
1
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{
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[
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... | [
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{
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[
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... | [
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[
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17.0080337524... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | HNOgas + star -> HNOstar | 1.86095 | [
1,
0,
2
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[
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... | [
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[
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2.0230674743652344,
27.7782993... | [
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[
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21.60463333... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH3gas + star -> CH3star | -3.003707 | [
2,
1,
1
] | {"shift": 0.031, "top": false, "sites_coords": [[3.4, 4.62, 21.16]]} | [] | [] | [] | [
null
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{
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[
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21.91082000732422... | [
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{
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[
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oc20-is2re_all_val_id_data | C2H2Ogas + star -> C2H2Ostar | -1.759312 | [
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] | {"shift": 0.25, "top": true, "sites_coords": [[6.52, 3.03, 18.88]]} | [] | [] | [
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[
14.43350709,
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[
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20.929653167... | [
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[
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3.0335562229156494,
11.191809654... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2Hgas + star -> C2Hstar | -1.093539 | [
2,
0,
1
] | {"shift": 0.0, "top": true, "sites_coords": [[12.71, 5.35, 24.06]]} | [] | [] | [
{
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[
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[
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26.03606224060... | [
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[
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19.69866... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | H2N2Ogas + star -> H2N2Ostar | 1.647562 | [
1,
1,
0
] | {"shift": 0.059, "top": true, "sites_coords": [[7.54, 6.55, 22.33]]} | [] | [] | [] | [
null
] | [] | [] | [
{
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[
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25.009363174438... | [
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[
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22.493530273... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2HOgas + star -> C2HOstar | -4.046917 | [
1,
0,
2
] | {"shift": 0.244, "top": true, "sites_coords": [[2.28, 2.78, 20.29]]} | [] | [] | [] | [
null
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{
"cartesian_site_positions": [
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[
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19.863319396... | [
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[
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oc20-is2re_all_val_id_data | C2H6Ogas + star -> C2H6Ostar | -3.626594 | [
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0,
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] | {"shift": 0.068, "top": false, "sites_coords": [[10.43, 10.76, 23.33]]} | [] | [] | [] | [
null
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[
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23.64661598... | [
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[
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21.805847167968... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | HNgas + star -> HNstar | 0.656699 | [
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[
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[
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27.5826683044... | [
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[
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18.142179... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | Cgas + star -> Cstar | 2.598853 | [
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1,
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] | {"shift": 0.154, "top": true, "sites_coords": [[2.02, 7.44, 19.1]]} | [] | [] | [
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[
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],
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14.908630371093... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H6N2Ogas + star -> C2H6N2Ostar | -2.431294 | [
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] | {"shift": 0.175, "top": true, "sites_coords": [[3.32, 3.38, 21.92]]} | [] | [] | [] | [
null
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[
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25.550155639... | [
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[
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oc20-is2re_all_val_id_data | CH3Ogas + star -> CH3Ostar | -1.194423 | [
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] | {"shift": 0.199, "top": false, "sites_coords": [[2.18, 8.84, 17.25]]} | [] | [] | [
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[
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[
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17.220495223999... | [
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{
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[
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11.0912351608... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CHOgas + star -> CHOstar | -1.983711 | [
1,
0,
2
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null
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{
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[
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26.64214897... | [
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[
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[
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oc20-is2re_all_val_id_data | C2H5O2gas + star -> C2H5O2star | -3.818801 | [
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0,
0
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[
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[
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23.965087890... | [
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[
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19.29243087768554... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CHgas + star -> CHstar | -3.050257 | [
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null
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{
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[
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23.84372520446... | [
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[
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20.928400... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2HO2gas + star -> C2HO2star | -1.171275 | [
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1
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[
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[
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20.885549545288... | [
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[
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14.453516960144041,
13.4185810089... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | Cgas + star -> Cstar | 1.192014 | [
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[
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"dimension_types": [
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... | [
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[
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9.101773262023924,
16.26324081... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH2gas + star -> CH2star | -1.081588 | [
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1,
1
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{
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[
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27.845947... | [
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[
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17.622888565... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | HN2Ogas + star -> HN2Ostar | 1.153461 | [
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{
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[
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22.689598083... | [
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[
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5.71915... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | H3Ngas + star -> H3Nstar | -1.106249 | [
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2
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[
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[
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14.8915061950... | [
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[
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14.252020... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H4Ogas + star -> C2H4Ostar | -5.02976 | [
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[
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[
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27.7251892089843... | [
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[
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24.924329757... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CHOgas + star -> CHOstar | -1.604897 | [
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[
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oc20-is2re_all_val_id_data | CH2Ogas + star -> CH2Ostar | -3.574039 | [
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[
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21.436613082... | [
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[
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oc20-is2re_all_val_id_data | CHgas + star -> CHstar | -2.073783 | [
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[
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29.2938976287... | [
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[
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oc20-is2re_all_val_id_data | C2H4Ogas + star -> C2H4Ostar | -3.968635 | [
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[
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22.028846740... | [
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[
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15.090301513671875,
16.85218238830... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH2Ogas + star -> CH2Ostar | -2.424104 | [
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[
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[
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18.227378845214... | [
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oc20-is2re_all_val_id_data | Hgas + star -> Hstar | -0.912211 | [
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2
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null
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],
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oc20-is2re_all_val_id_data | C2H3Ogas + star -> C2H3Ostar | -2.260466 | [
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[
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33.3786811828613... | [
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[
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20.5510063171386... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH3Ogas + star -> CH3Ostar | -1.216394 | [
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[
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[
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21.6551933... | [
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[
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16.431110382080... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | Cgas + star -> Cstar | -2.164136 | [
2,
1,
1
] | {"shift": 0.125, "top": true, "sites_coords": [[6.12, 3.3, 22.08]]} | [] | [] | [] | [
null
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],
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"chemical_formula_reduced": "C",
"dimension_types": [
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[
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16.38253021... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H3Ogas + star -> C2H3Ostar | -2.866766 | [
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1,
1
] | {"shift": 0.276, "top": true, "sites_coords": [[3.59, 3.01, 18.42]]} | [] | [] | [
{
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[
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[
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8.01611326,
... | [
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[
3.0776343345642094,
4.323884963989258,
20.1794662475... | [
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[
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1.3753379583358765,
18.13297080993652... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H2Ogas + star -> C2H2Ostar | -3.440127 | [
1,
1,
0
] | {"shift": 0.125, "top": true, "sites_coords": [[2.02, 8.58, 22.6]]} | [] | [] | [] | [
null
] | [] | [] | [
{
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[
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],
[
2.021521806716919,
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24.6596107482... | [
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],
[
2.021521806716919,
4.288295269012451,
12.15017032623291... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CHgas + star -> CHstar | -2.177737 | [
1,
2,
0
] | {"shift": 0.049, "top": true, "sites_coords": [[5.52, 1.16, 25.05], [4.55, 0.32, 25.7]]} | [] | [] | [
{
"cartesian_site_positions": [
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[
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],
[
5.43479135,
4.48799222... | [
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{
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[
6.079823970794677,
1.8732895851135247,
25.61683082... | [
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{
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[
7.92216444015503,
10.45512866973877,
17.34928512573... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2Ogas + star -> C2Ostar | -1.009542 | [
2,
1,
1
] | {"shift": 0.063, "top": true, "sites_coords": [[2.03, 4.2, 24.15]]} | [] | [] | [
{
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[
4.06418673,
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21.40119688
... | [
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{
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],
[
2.0320932865142822,
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27.0259628295... | [
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{
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[
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[
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[
... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH2Ogas + star -> CH2Ostar | 0.069461 | [
2,
1,
0
] | {"shift": 0.052, "top": false, "sites_coords": [[5.71, 7.46, 26.6]]} | [] | [] | [
{
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[
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[
0,
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[
0,
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[
0.00036595,
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22.31325
... | [
-308.82498858
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{
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],
[
5.709112644195557,
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28.72463035583... | [
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{
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[
0,
12.0950927734375,
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[
0.0... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H3gas + star -> C2H3star | -2.132866 | [
2,
1,
1
] | {"shift": 0.059, "top": false, "sites_coords": [[1.55, 14.87, 22.64]]} | [] | [] | [
{
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[
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[
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[
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],
[
4.99462291,
20.77381401,... | [
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] | [] | [] | [
{
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],
[
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14.550647735595705,
24.689807... | [
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{
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],
[
-0.15123997628688815,
2.0816156864166264,
13.1903... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH2Ogas + star -> CH2Ostar | -3.694643 | [
1,
1,
0
] | {"shift": 0.25, "top": true, "sites_coords": [[3.41, 1.36, 21.94]]} | [] | [] | [] | [
null
] | [] | [] | [
{
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],
[
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22.3189659118... | [
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],
... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H3O2gas + star -> C2H3O2star | -1.676581 | [
1,
1,
2
] | {"shift": 0.0, "top": true, "sites_coords": [[7.32, 2.37, 25.76]]} | [] | [] | [
{
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[
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[
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[
1.51780312,
3.72457416,
... | [
-20.15116223
] | [] | [] | [
{
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[
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],
[
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5.5948615074157715,
24.660793304... | [
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{
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[
3.2544534206390376,
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20.96583938... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H3gas + star -> C2H3star | -2.937739 | [
2,
1,
1
] | {"shift": 0.167, "top": true, "sites_coords": [[2.87, 2.13, 19.43]]} | [] | [] | [] | [
null
] | [] | [] | [
{
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[
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[
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[
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21.5531253814... | [
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{
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[
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],
[
2.495960235595703,
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19.0525188446... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | NO2gas + star -> NO2star | 4.860754 | [
2,
1,
2
] | {"shift": 0.028, "top": true, "sites_coords": [[8.52, 6.45, 20.35]]} | [] | [] | [
{
"cartesian_site_positions": [
[
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[
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],
[
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],
[
0.98746321,
4.52534194... | [
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] | [] | [] | [
{
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],
[
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7.806217193603516,
20.316915512084957... | [
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{
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[
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],
[
4.937315940856934,
13.57602596282959,
11.829827308654... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | HNgas + star -> HNstar | 2.524348 | [
2,
1,
0
] | {"shift": 0.061, "top": true, "sites_coords": [[1.51, 9.1, 17.27]]} | [] | [] | [
{
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[
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[
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],
[
4.12124875,
20.15886231,... | [
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[
1.5068366527557373,
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17.78004837036... | [
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{
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[
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],
[
4.121248722076416,
3.3567557334899902,
12.86258... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CHOgas + star -> CHOstar | -1.502325 | [
2,
2,
1
] | {"shift": 0.126, "top": true, "sites_coords": [[12.69, 16.43, 18.59]]} | [] | [] | [
{
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],
[
2.94118968,
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... | [
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] | [] | [] | [
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],
[
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19.5561504364... | [
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{
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[
2.941189765930176,
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11.46215248... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H3O2gas + star -> C2H3O2star | -0.282663 | [
2,
1,
1
] | {"shift": 0.152, "top": false, "sites_coords": [[1.64, 4.59, 26.73]]} | [] | [] | [
{
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[
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],
[
3.93727786,
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... | [
-215.09599113
] | [] | [] | [
{
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],
[
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25.91455268859... | [
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[
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22.1729793548... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H4Ogas + star -> C2H4Ostar | -2.624647 | [
1,
2,
0
] | {"shift": 0.021, "top": false, "sites_coords": [[0.12, 11.02, 20.5]]} | [] | [] | [
{
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],
[
0.92498015,
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... | [
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] | [] | [] | [
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],
[
1.3639153242111206,
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22.0865573... | [
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"cartesian_site_positions": [
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[
0.21557722985744485,
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19.96422... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2HOgas + star -> C2HOstar | -2.371506 | [
2,
1,
0
] | {"shift": 0.083, "top": true, "sites_coords": [[4.87, 2.3, 22.86]]} | [] | [] | [
{
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],
[
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... | [
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] | [] | [] | [
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],
[
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24.374792098... | [
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[
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... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH2gas + star -> CH2star | -1.752897 | [
2,
0,
1
] | {"shift": 0.106, "top": false, "sites_coords": [[3.6, 3.32, 22.37]]} | [] | [] | [
{
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[
1.7123431,
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... | [
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] | [] | [] | [
{
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],
[
3.783690929412842,
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22.488735198... | [
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] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
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[
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[
-2.2062923908233647,
6.046772003173828,
17.9467697... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2HO2gas + star -> C2HO2star | -4.078323 | [
2,
0,
1
] | {"shift": 0.032, "top": true, "sites_coords": [[4.38, 9.58, 22.19]]} | [] | [] | [
{
"cartesian_site_positions": [
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[
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[
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14.17224442
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[
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3.07015264,
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[
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23.3590316772... | [
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[
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8.6361083984375,
14.172244071960... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H5Ogas + star -> C2H5Ostar | -4.73374 | [
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1,
1
] | {"shift": 0.168, "top": false, "sites_coords": [[2.65, 7.71, 29.57]]} | [] | [] | [
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[
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[
2.64647772,
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... | [
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[
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29.86738777160... | [
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[
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3.630844831466675,
27.1228637695312... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H4Ogas + star -> C2H4Ostar | -1.146079 | [
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2,
1
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[
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[
1.1436846256256104,
10.881178855895996,
24.39113... | [
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[
1.1436846256256104,
6.1296706199646,
15.2215862274169... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2H5gas + star -> C2H5star | -3.920502 | [
2,
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[
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26.703552246093... | [
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[
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oc20-is2re_all_val_id_data | C2H4Ogas + star -> C2H4Ostar | -3.110086 | [
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2
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[
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[
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20.252023696899... | [
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oc20-is2re_all_val_id_data | C2HOgas + star -> C2HOstar | -1.111091 | [
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null
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{
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[
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25.271356... | [
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[
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oc20-is2re_all_val_id_data | NO2gas + star -> NO2star | 2.525497 | [
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null
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{
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[
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22.55932044982... | [
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[
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11.664883613586426,
14.8125648498... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CHgas + star -> CHstar | -4.675088 | [
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[
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[
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28.98049354553222... | [
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[
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20.50385475158... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | NO2gas + star -> NO2star | 2.693086 | [
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[
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[
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23.331064224... | [
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[
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10.277194023... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | CH3gas + star -> CH3star | -2.265469 | [
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[
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[
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19.8326358795... | [
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[
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13.125233650207... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | H3Ngas + star -> H3Nstar | -1.038282 | [
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] | {"shift": 0.028, "top": false, "sites_coords": [[4.25, 1.72, 24.31]]} | [] | [] | [
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[
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13.2701169... | [
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[
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24.9239730834... | [
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[
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oc20-is2re_all_val_id_data | C2H2Ogas + star -> C2H2Ostar | -3.06709 | [
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] | {"shift": 0.305, "top": true, "sites_coords": [[4.29, 18.9, 21.28]]} | [] | [] | [
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[
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... | [
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[
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22.426450729... | [
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[
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oc20-is2re_all_val_id_data | CH3gas + star -> CH3star | -2.008511 | [
2,
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[
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19.957645416... | [
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oc20-is2re_all_val_id_data | CHOgas + star -> CHOstar | -4.11274 | [
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[
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[
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27.47039... | [
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[
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24.466815948486... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | C2HOgas + star -> C2HOstar | -1.488506 | [
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[
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[
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26.5145072937... | [
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14.46384429... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | Ogas + star -> Ostar | 0.096862 | [
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null
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... | [
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[
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oc20-is2re_all_val_id_data | C2H3gas + star -> C2H3star | -2.966301 | [
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[
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[
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21.713281631469... | [
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[
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12.1772441864... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | N2Ogas + star -> N2Ostar | 0.04114 | [
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oc20-is2re_all_val_id_data | HN2Ogas + star -> HN2Ostar | -5.931859 | [
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0,
1
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oc20-is2re_all_val_id_data | H3Ngas + star -> H3Nstar | -0.838984 | [
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0
] | {"shift": 0.209, "top": true, "sites_coords": [[4.43, 4.68, 26.89]]} | [] | [] | [] | [
null
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oc20-is2re_all_val_id_data | CH2gas + star -> CH2star | -0.584654 | [
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1,
1
] | {"shift": 0.123, "top": false, "sites_coords": [[1.59, 5.33, 33.26]]} | [] | [] | [
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[
5.66595862,
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... | [
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21.6661548614... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | H2O2gas + star -> H2O2star | 0.578683 | [
1,
1,
1
] | {"shift": 0.171, "top": false, "sites_coords": [[1.84, 4.66, 20.49]]} | [] | [] | [
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[
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... | [
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],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "O... | [
-10.681
] | [] | [] | [] | [] | [
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],
[
3.231600284576416,
5.768524646759033,
11.6189270019... | [] | [] | [] | [] | [] |
oc20-is2re_all_val_id_data | H3Ngas + star -> H3Nstar | -0.071834 | [
2,
1,
1
] | {"shift": 0.032, "top": false, "sites_coords": [[10.26, 8.51, 19.06]]} | [] | [] | [
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[
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... | [
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],
[
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],
[
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10.3683681488... | [] | [] | [] | [] | [] |
Subsets and Splits
Select Equations Starting with N
Retrieves all rows from the train dataset where the equation starts with the letter 'N', providing basic filtering with limited analytical value.
Train Data with Nitrogen Molecules
The query retrieves records where the reactant molecule contains nitrogen, providing a basic filter on chemical formulas.
Select Equations Starting with N
Retrieves the first 100 equations starting with 'N', providing a basic sample of a specific subset of the data.