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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.725458 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.248774 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.134452 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.913174 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.297531 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -1.003727 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.169106 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.460154 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.577788 | [
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22.115131378... | [] | [] | [] | [] | [] | 91,918 | -0.577788 | -441.068635 | -3.477 | -445.123422 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.88505 | [
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13.07622814178... | [] | [] | [] | [] | [] | 91,972 | -0.88505 | -675.285625 | -3.477 | -679.647675 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.548338 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.203004 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.645213 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.295675 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.28712 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.435493 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.883008 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.577195 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.318451 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.029007 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.142826 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.537799 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.478786 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -1.233493 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 1.757444 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.321386 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.243009 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.100531 | [
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15.165216445... | [] | [] | [] | [] | [] | 92,622 | 0.100531 | -191.482607 | -3.477 | -194.859077 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.293968 | [
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18.831033706665... | [] | [] | [] | [] | [] | 92,630 | 0.293968 | -320.497162 | -3.477 | -323.680194 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.03234 | [
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11.67471313476... | [] | [] | [] | [] | [] | 92,665 | 0.03234 | -919.76371 | -3.477 | -923.208371 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.432559 | [
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19.9210... | [] | [] | [] | [] | [] | 92,682 | -0.432559 | -294.596426 | -3.477 | -298.505984 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.047032 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.43353 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.649031 | [
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15.4900770... | [] | [] | [] | [] | [] | 92,741 | -0.649031 | -600.010348 | -3.477 | -604.136379 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.423888 | [
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23.93943023681... | [] | [] | [] | [] | [] | 92,774 | 0.423888 | -108.127536 | -3.477 | -111.180648 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.133772 | [
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11.19691276... | [] | [] | [] | [] | [] | 92,922 | 0.133772 | -374.935697 | -3.477 | -378.278925 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.277727 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.794654 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.048726 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.519452 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.106504 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.93912 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.346284 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.408254 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.382088 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.999192 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.187379 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.505524 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.19671 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.44062 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.169185 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.348534 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.34364 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.968896 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.063687 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.746887 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.293811 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.252933 | [
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20.115694... | [] | [] | [] | [] | [] | 93,757 | -0.252933 | -608.333097 | -3.477 | -612.06303 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.425924 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.407409 | [
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19.065814971... | [] | [] | [] | [] | [] | 93,864 | -0.407409 | -373.915011 | -3.477 | -377.79942 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 2.141236 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.366827 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.514318 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.744593 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.243747 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -1.22182 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.546678 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.321735 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.355777 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.833799 | [
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19.177965164... | [] | [] | [] | [] | [] | 94,369 | 0.833799 | -214.625511 | -3.477 | -217.268712 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.653377 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.708633 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.125568 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.416959 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.331502 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.243769 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.38112 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.516662 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 1.585456 | [
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13.630127906799... | [] | [] | [] | [] | [] | 94,620 | 1.585456 | -198.314521 | -3.477 | -200.206066 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.518449 | [
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14.2863454818... | [] | [] | [] | [] | [] | 94,623 | -0.518449 | -673.887085 | -3.477 | -677.882533 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.308501 | [
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16.3118877410... | [] | [] | [] | [] | [] | 94,629 | -0.308501 | -169.753379 | -3.477 | -173.53888 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.006851 | [
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16.0309371... | [] | [] | [] | [] | [] | 94,641 | 0.006851 | -1,164.225825 | -3.477 | -1,167.695974 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.577753 | [
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6.4773... | [] | [] | [] | [] | [] | 94,651 | 0.577753 | -67.89322 | -3.477 | -70.792467 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.298339 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.8078 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.298455 | [
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[
1.1860226392745972,
1.770233631134033,
15.656954765... | [] | [] | [] | [] | [] | 94,812 | 0.298455 | -135.818067 | -3.477 | -138.996612 | [
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1,
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1,
1,
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1,
1,
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1,
1,
2
] |
oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.230188 | [
2,
1,
0
] | {"shift": 0.021, "top": false, "sites_coords": [[-1.58, 8.8, 23.27]]} | [] | [] | [
{
"cartesian_site_positions": [
[
0.6965912,
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],
[
1.69692759,
3.02384153,
22.88797648
],
[
5.17689981,
4.88343743,
18.98217681
],
[
-1.20131733,
8.67491652,
... | [
-101.85051592
] | [] | [] | [
{
"cartesian_site_positions": [
[
-1.5812811851501467,
8.803930282592773,
23.268627166748047
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
]... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.6965911984443666,
6.905559539794922,
15.972060203552246
],
[
1.3439483642578125,
2.907991409301758,
22.864770889282227
],
[
5.1768999099731445,
4.883437633514404,
18.98217773... | [] | [] | [] | [] | [] | 94,816 | 0.230188 | -101.850516 | -3.477 | -105.097328 | [
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1,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
2
] |
oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.353781 | [
2,
1,
1
] | {"shift": 0.313, "top": true, "sites_coords": [[7.62, 0.97, 21.19]]} | [] | [] | [
{
"cartesian_site_positions": [
[
2.87987522,
4.86233081,
14.40081816
],
[
6.27907236,
4.46982417,
16.0544729
],
[
-0.5193218,
5.25483736,
12.74716377
],
[
5.42927303,
5.05858409,
... | [
-221.81257074
] | [] | [] | [
{
"cartesian_site_positions": [
[
7.623438358306885,
0.9670981764793396,
21.193737030029297
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
2.879875183105468,
4.862330913543701,
14.400817871093752
],
[
6.279072284698486,
4.4698243141174325,
16.054471969604492
],
[
-0.5193217992782597,
5.254837512969972,
12.74716377... | [] | [] | [] | [] | [] | 94,831 | 0.353781 | -221.812571 | -3.477 | -224.93579 | [
1,
1,
1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.238285 | [
2,
1,
1
] | {"shift": 0.093, "top": false, "sites_coords": [[8.32, 11.4, 22.42]]} | [] | [] | [
{
"cartesian_site_positions": [
[
4.78438163,
12.33732611,
16.29686241
],
[
6.96586132,
12.33732611,
12.50375128
],
[
10.78345084,
12.33732611,
14.69930869
],
[
2.05753197,
8.5299625... | [
-168.24718541
] | [] | [] | [
{
"cartesian_site_positions": [
[
8.316222190856934,
11.403552055358887,
22.421144485473633
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.78438138961792,
12.337326049804688,
16.29686164855957
],
[
6.9658613204956055,
12.337326049804688,
12.503751754760742
],
[
10.783451080322266,
12.337326049804688,
14.69930839... | [] | [] | [] | [] | [] | 94,840 | -0.238285 | -168.247185 | -3.477 | -171.96247 | [
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... |
oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.328341 | [
2,
1,
2
] | {"shift": 0.111, "top": false, "sites_coords": [[6.84, 12.6, 20.31]]} | [] | [] | [
{
"cartesian_site_positions": [
[
-1.96053178,
14.78309203,
18.41009799
],
[
1.50912524,
14.42043368,
20.26367039
],
[
4.26961392,
14.88473131,
18.30829487
],
[
1.42573473,
10.798808... | [
-142.94449201
] | [] | [] | [
{
"cartesian_site_positions": [
[
6.8395066261291495,
12.597724914550783,
20.305801391601562
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
]... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
-1.9884732961654668,
14.792851448059082,
18.408790588378906
],
[
1.5450639724731445,
14.424070358276367,
20.249841690063477
],
[
4.300762653350829,
14.817359924316408,
18.45930... | [] | [] | [] | [] | [] | 94,893 | 0.328341 | -142.944492 | -3.477 | -146.093151 | [
1,
1,
1,
1,
1,
1,
1,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.067217 | [
1,
1,
1
] | {"shift": 0.094, "top": true, "sites_coords": [[10.93, 1.39, 18.4]]} | [] | [] | [
{
"cartesian_site_positions": [
[
1.2768335,
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12.85457932
],
[
5.10733404,
0.00350379,
15.06611979
],
[
6.3841675,
3.64047619,
12.85457914
],
[
2.55366696,
3.64047619,
... | [
-65.91417055
] | [] | [] | [
{
"cartesian_site_positions": [
[
10.930831909179688,
1.3891576528549194,
18.396364212036133
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
]... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.2768335342407224,
0.003503786399960518,
12.854578971862793
],
[
5.10733413696289,
0.003503786399960518,
15.066120147705078
],
[
6.384167671203613,
3.6404762268066406,
12.8545... | [] | [] | [] | [] | [] | 94,900 | -0.067217 | -65.914171 | -3.477 | -69.458388 | [
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1,
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1,
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1,
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2
] |
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