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oc20-is2re_all_val_ood_cat_data | 3.104268 | [] | [] | [
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[
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oc20-is2re_all_val_ood_cat_data | -1.970713 | [] | [] | [
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oc20-is2re_all_val_ood_cat_data | 1.634744 | [] | [] | [
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oc20-is2re_all_val_ood_cat_data | -3.121989 | [] | [] | [
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oc20-is2re_all_val_ood_cat_data | -0.502805 | [] | [] | [
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[
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} | 25,428 |
oc20-is2re_all_val_ood_cat_data | 1.830975 | [] | [] | [
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[
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oc20-is2re_all_val_ood_cat_data | -1.799544 | [] | [] | [
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[
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oc20-is2re_all_val_ood_cat_data | 0.025933 | [] | [] | [
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oc20-is2re_all_val_ood_cat_data | -1.524484 | [] | [] | [
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[
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oc20-is2re_all_val_ood_cat_data | -0.688258 | [] | [] | [
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[
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7.8664870262146,
10.828103065490723
],
[
1.6562743186950684,
16.321046829223633,
10.8281030654... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.071,
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[
11.23,
15.27,
17.93
]
],
"top": true
} | 25,554 |
oc20-is2re_all_val_ood_cat_data | 0.881768 | [] | [] | [
{
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[
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[
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[
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10.49870695
],
[
1.86861155,
5.04654941,
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] | [] | [] | [
{
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20.253868103027347
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],
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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12.197812080383303
],
[
6.437962055206301,
11.904102325439453,
10.4987068176... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0.044,
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[
0.98,
4.73,
20.25
]
],
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} | 25,556 |
oc20-is2re_all_val_ood_cat_data | 2.96998 | [] | [] | [
{
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[
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[
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[
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32.4263452
],
[
13.40028014,
6.62322371,... | [
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] | [] | [] | [
{
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39.15719223022461
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],
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
19.835556030273438,
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26.580659866333008
],
[
6.965004920959473,
4.243492126464844,
32.426345825... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
2,
1
] | {
"shift": 0.032,
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[
15.16,
1.59,
39.16
]
],
"top": true
} | 25,570 |
oc20-is2re_all_val_ood_cat_data | -1.230812 | [] | [] | [
{
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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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0,
0,
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] | [] | [] | [] | [] | [
{
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[
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18.252742767333984
],
[
0.017477193847298622,
3.382463932037354,
18.247877... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
0
] | {
"shift": 0.25,
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[
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2.12,
20.13
]
],
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} | 25,594 |
oc20-is2re_all_val_ood_cat_data | 1.551773 | [] | [] | [
{
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[
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],
[
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[
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13.40603038
],
[
1.03199668,
17.45286577,... | [
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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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25.161186218261722,
11.618559837341309
],
[
1.031996726989746,
2.036226511001587,
13.4060306549... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
1
] | {
"shift": 0.25,
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[
3.06,
9.86,
20.6
]
],
"top": true
} | 25,609 |
oc20-is2re_all_val_ood_cat_data | 1.158971 | [] | [] | [
{
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[
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[
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],
[
0,
8.83534863,
19.68521531
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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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6.803641319274902,
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],
[
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
2,
1
] | {
"shift": 0.05,
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[
6.37,
7.59,
23.66
]
],
"top": true
} | 25,625 |
oc20-is2re_all_val_ood_cat_data | -1.492014 | [] | [] | [
{
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[
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[
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[
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],
[
4.88149878,
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... | [
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] | [] | [] | [
{
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[
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]
],
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0,
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],... | [
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] | [] | [] | [] | [] | [
{
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[
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11.85738468170166
],
[
4.2606706619262695,
9.319901466369629,
17.233682632... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
-1
] | {
"shift": 0.25,
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[
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]
],
"top": true
} | 25,638 |
oc20-is2re_all_val_ood_cat_data | 0.133038 | [] | [] | [
{
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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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],... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
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24.4750919342041
],
[
1.485936164855957,
5.446210384368896,
26.5691432... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.229,
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[
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]
],
"top": false
} | 25,654 |
oc20-is2re_all_val_ood_cat_data | -0.193084 | [] | [] | [
{
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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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],
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],
[
0,
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],
[
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
0
] | {
"shift": 0.125,
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[
1.91,
4.36,
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]
],
"top": false
} | 25,658 |
oc20-is2re_all_val_ood_cat_data | 1.183484 | [] | [] | [
{
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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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[
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22.498130798339844
],
[
15.315974235534664,
4.847541332244873,
22.503044128... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
2
] | {
"shift": 0.12,
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[
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]
],
"top": false
} | 25,662 |
oc20-is2re_all_val_ood_cat_data | -0.704017 | [] | [] | [
{
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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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] | [] | [] | [] | [] | [
{
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[
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14.074892044067383
],
[
1.2137252092361448,
1.1705713272094727,
16.88238334... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.23,
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[
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]
],
"top": false
} | 25,697 |
oc20-is2re_all_val_ood_cat_data | 1.249749 | [] | [] | [
{
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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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[
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12.661314964294434
],
[
2.4366710186004634,
11.237383842468262,
10.55109596... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
-1
] | {
"shift": 0.147,
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[
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]
],
"top": true
} | 25,708 |
oc20-is2re_all_val_ood_cat_data | -1.090561 | [] | [] | [
{
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[
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[
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[
12.29169858,
8.27565396... | [
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] | [] | [] | [
{
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],
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... | [
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{
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],
[
10.755236625671387,
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15.52384662... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
2
] | {
"shift": 0.089,
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[
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]
],
"top": true
} | 25,811 |
oc20-is2re_all_val_ood_cat_data | 0.727483 | [] | [] | [
{
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[
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[
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10.57376707,... | [
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{
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],
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{
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[
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],
[
3.6089093685150146,
10.601120948791504,
9.9771671... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
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[
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]
],
"top": false
} | 25,901 |
oc20-is2re_all_val_ood_cat_data | 1.430206 | [] | [] | [
{
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[
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[
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{
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],
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{
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],
[
2.6656284362147794e-8,
5.270422935485839,
16.331897... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
1
] | {
"shift": 0.039,
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[
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]
],
"top": false
} | 25,914 |
oc20-is2re_all_val_ood_cat_data | 1.352135 | [] | [] | [
{
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[
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[
3.22485575,
10.72211166,... | [
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{
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],
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{
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1.0749518871307373,
12.253842353820803,
15.47603511... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
0
] | {
"shift": 0.084,
"sites_coords": [
[
3.26,
12.65,
24.11
]
],
"top": true
} | 25,969 |
oc20-is2re_all_val_ood_cat_data | 0.091672 | [] | [] | [
{
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[
0,
0,
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[
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21.59643792
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[
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14.70275913
],
[
2.26196294,
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19.22668502
... | [
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] | [] | [] | [
{
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22.688648223876953
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],
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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21.63548278808594
],
[
2.261962890625,
3.198898553848266,
14.7027587890625
],
[
2.26... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
0
] | {
"shift": 0.125,
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[
2.26,
4.8,
22.69
]
],
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} | 26,084 |
oc20-is2re_all_val_ood_cat_data | -1.896805 | [] | [] | [
{
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[
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22.72950685
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[
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[
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],
[
0,
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],
... | [
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{
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24.16473388671875
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],
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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20.643901824951172
],
[
0,
4.7889275550842285,
14.8793249130249
],
[
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
2,
1
] | {
"shift": 0.025,
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[
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8.07,
24.16
]
],
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} | 26,089 |
oc20-is2re_all_val_ood_cat_data | -0.808865 | [] | [] | [
{
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[
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],
[
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],
[
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21.0521631
],
[
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2.59450591,... | [
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] | [] | [] | [
{
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[
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3.327101707458496,
25.58037757873535
]
],
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0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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[
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3.184065580368042,
18.773683547973633
],
[
-2.877348661422729,
6.5665459632873535,
21.0521621... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.227,
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[
2,
3.33,
25.58
]
],
"top": false
} | 26,099 |
oc20-is2re_all_val_ood_cat_data | 2.693459 | [] | [] | [
{
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[
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],
[
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],
[
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17.7308679
],
[
0.00012893,
4.03302986,
24.8... | [
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] | [] | [] | [
{
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[
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27.14491271972656
]
],
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0,
0,
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],... | [
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] | [] | [] | [] | [] | [
{
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[
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17.730867385864258
],
[
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1.0081090927124023,
24.794000625610348
],
[
-1.7463524341583254,
5.041285037994385,
17.7... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
0,
1
] | {
"shift": 0,
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[
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27.14
]
],
"top": true
} | 26,261 |
oc20-is2re_all_val_ood_cat_data | -4.764714 | [] | [] | [
{
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[
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],
[
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],
[
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19.12094046
],
[
2.58079036,
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... | [
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] | [] | [] | [
{
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[
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22.06318473815918
]
],
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0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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12.361406326293944
],
[
0.8602634072303772,
3.129570245742798,
15.233099937438963
],
[
0.8859167695045472,
15.026782035827637,
19.1125602... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
2
] | {
"shift": 0.102,
"sites_coords": [
[
2.58,
9.74,
22.06
]
],
"top": false
} | 26,263 |
oc20-is2re_all_val_ood_cat_data | -1.180388 | [] | [] | [
{
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[
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],
[
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],
[
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13.703942
],
[
13.38041238,
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... | [
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] | [] | [] | [
{
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[
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]
],
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0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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[
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13.70394229888916
],
[
5.6720929145813,
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13.703942298889158
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
0
] | {
"shift": 0.167,
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[
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18.95
]
],
"top": true
} | 26,268 |
oc20-is2re_all_val_ood_cat_data | 1.863291 | [] | [] | [
{
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[
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],
[
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],
[
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],
[
6.7784491,
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... | [
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] | [] | [] | [
{
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[
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]
],
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0,
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
11.862285614013672,
3.6656293869018555,
14.675772666931152
],
[
6.778449058532715,
3.6656293869018555,
11.74061775... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
2,
1
] | {
"shift": 0,
"sites_coords": [
[
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8.2,
21.08
]
],
"top": true
} | 26,347 |
oc20-is2re_all_val_ood_cat_data | -1.623018 | [] | [] | [
{
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[
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],
[
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],
[
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],
[
1.10237432,
10.06861935,... | [
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] | [] | [] | [
{
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[
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18.907558441162113,
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]
],
"chemical_formula_anonymous": "A",
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0,
0,
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],... | [
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] | [] | [] | [] | [] | [
{
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[
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18.596975326538086
],
[
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3.2139096260070805,
19.113475799560547
],
[
2.0618433952331543,
23.8199520111084,
17.4337024... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.708,
"sites_coords": [
[
4.63,
18.91,
22.13
]
],
"top": false
} | 26,389 |
oc20-is2re_all_val_ood_cat_data | 1.499341 | [] | [] | [
{
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[
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],
[
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],
[
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],
[
1.03169591,
2.03564509,... | [
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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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],
[
2.063391923904419,
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11.317348480224611
],
[
1.0316959619522095,
27.490455627441406,
13.104297637939... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.383,
"sites_coords": [
[
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20.3
]
],
"top": true
} | 26,429 |
oc20-is2re_all_val_ood_cat_data | -0.19456 | [] | [] | [
{
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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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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
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18.226715087890625
],
[
0.15880200266838074,
5.353307723999023,
16.35783386... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
2
] | {
"shift": 0.02,
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[
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1.5,
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]
],
"top": true
} | 26,516 |
oc20-is2re_all_val_ood_cat_data | 1.486782 | [] | [] | [
{
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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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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
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15.077773094177244
],
[
5.609766960144043,
2.1407566070556636,
19.7963714599... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
-1
] | {
"shift": 0.19,
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[
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]
],
"top": false
} | 26,591 |
oc20-is2re_all_val_ood_cat_data | -1.27505 | [] | [] | [
{
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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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],
... | [
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] | [] | [] | [] | [] | [
{
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],
[
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13.765776634216309
],
[
2.5158228874206543,
9.404923439025879,
22.979887008... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
2,
1
] | {
"shift": 0,
"sites_coords": [
[
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]
],
"top": true
} | 26,635 |
oc20-is2re_all_val_ood_cat_data | -0.674258 | [] | [] | [
{
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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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] | [] | [] | [] | [] | [
{
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[
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],
[
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],
[
2.8740022182464595,
7.402964115142822,
12.341087341... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.02,
"sites_coords": [
[
5.47,
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]
],
"top": true
} | 26,650 |
oc20-is2re_all_val_ood_cat_data | 1.076157 | [] | [] | [
{
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],
[
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[
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],
[
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... | [
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] | [] | [] | [
{
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],
"chemical_formula_anonymous": "A",
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"dimension_types": [
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] | [] | [] | [] | [] | [
{
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],
[
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15.859938621520996
],
[
9.8624849319458,
11.80250835418701,
14.14535045623... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
2,
1
] | {
"shift": 0.186,
"sites_coords": [
[
16.07,
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]
],
"top": true
} | 26,668 |
oc20-is2re_all_val_ood_cat_data | 0.066217 | [] | [] | [
{
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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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"dimension_types": [
0,
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... | [
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] | [] | [] | [] | [] | [
{
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[
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[
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],
[
2.2973787784576416,
0.09015509486198425,
18.9653606... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
0
] | {
"shift": 0.125,
"sites_coords": [
[
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]
],
"top": true
} | 26,683 |
oc20-is2re_all_val_ood_cat_data | -0.982684 | [] | [] | [
{
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[
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],
[
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[
23.113641,
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],
[
23.113641,
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... | [
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] | [] | [] | [
{
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[
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21.089513778686523
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],
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0,
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] | [] | [] | [] | [] | [
{
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[
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12.652896881103516
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[
11.690746307373047,
4.870102405548096,
10.96584415435791
],
[
23.1136417388916,
3.8960816860198975,
12.652896881... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
0
] | {
"shift": 0.25,
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[
22.25,
3.01,
21.09
]
],
"top": true
} | 26,737 |
oc20-is2re_all_val_ood_cat_data | 0.270951 | [] | [] | [
{
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[
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22.41768568
],
[
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24.27724023
],
[
2.54868422,
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20.43079833
],
[
7.48181897,
2.36677013,
... | [
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] | [] | [] | [
{
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[
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5.865453720092773,
26.293193817138672
]
],
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0,
0,
0
]... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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22.417686462402344
],
[
9.094351768493652,
1.3304730653762817,
24.282705307006832
],
[
2.5486841201782227,
1.3396003246307373,
20.4307975... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
2,
1
] | {
"shift": 0.082,
"sites_coords": [
[
-0.55,
5.87,
26.29
]
],
"top": false
} | 26,738 |
oc20-is2re_all_val_ood_cat_data | -1.63318 | [] | [] | [
{
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[
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15.24103759
],
[
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5.09421903,
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],
[
3.49248053,
13.64140155,
15.34177122
],
[
3.42634075,
6.10901384,
... | [
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] | [] | [] | [
{
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[
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11.81884479522705,
17.017612457275394
]
],
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0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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12.635417938232422,
15.257772445678713
],
[
0.12278077006340027,
5.094219207763672,
15.370381355285646
],
[
3.507590055465698,
13.640480041503906,
15.37646... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
1
] | {
"shift": 0.075,
"sites_coords": [
[
5.06,
11.82,
17.02
]
],
"top": false
} | 26,754 |
oc20-is2re_all_val_ood_cat_data | 2.004519 | [] | [] | [
{
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[
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],
[
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],
[
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11.61565908
],
[
5.12031917,
4.06158402,
... | [
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] | [] | [] | [
{
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[
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16.830520629882812
]
],
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"dimension_types": [
0,
0,
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]... | [
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] | [] | [] | [] | [] | [
{
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[
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13.631898880004883
],
[
1.2167659997940063,
0.8482165336608888,
13.557169914245605
],
[
4.62045431137085,
0.8482165336608888,
11.615658760... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
2,
2
] | {
"shift": 0.004,
"sites_coords": [
[
10.06,
4.5,
16.83
]
],
"top": true
} | 26,781 |
oc20-is2re_all_val_ood_cat_data | -0.817833 | [] | [] | [
{
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[
1e-8,
7.67591707,
16.57609644
],
[
0.97407734,
5.2696845,
20.52760934
],
[
1.79790914,
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18.6928315
],
[
1e-8,
7.67591707,
10.4622... | [
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] | [] | [] | [
{
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[
3.695465087890626,
6.541347503662109,
23.603111267089844
]
],
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0,
0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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7.675917148590088,
16.576095581054688
],
[
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5.026360511779786,
21.19500160217285
],
[
1.7979091405868532,
2.229286432266236,
18.6928310... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
1
] | {
"shift": 0.028,
"sites_coords": [
[
3.7,
6.54,
23.6
]
],
"top": false
} | 26,838 |
oc20-is2re_all_val_ood_cat_data | 0.945587 | [] | [] | [
{
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[
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22.34155438
],
[
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],
[
0.10957514,
6.53983371,
20.98445079
],
[
1.16261714,
1.42880924,
... | [
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] | [] | [] | [
{
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[
4.161705493927002,
4.4097747802734375,
24.99416160583496
]
],
"chemical_formula_anonymous": "A",
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0,
0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
6.58375597000122,
3.5972681045532227,
22.322166442871097
],
[
5.684241294860839,
8.770695686340332,
13.991422653198244
],
[
0.25378268957138056,
6.773835182189941,
20.950063705... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
-1
] | {
"shift": 0.191,
"sites_coords": [
[
4.16,
4.41,
24.99
]
],
"top": true
} | 26,853 |
oc20-is2re_all_val_ood_cat_data | 2.299477 | [] | [] | [
{
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[
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],
[
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],
[
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15.29788164,
18.87555531
],
[
0.00001087,
3.11198151,... | [
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] | [] | [] | [
{
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[
0,
19.65416145324707,
17.326339721679688
]
],
"chemical_formula_anonymous": "A",
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"dimension_types": [
0,
0,
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],
"elements": ... | [
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] | [] | [] | [] | [] | [
{
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[
0.0002473684144206345,
18.673812866210938,
19.431703567504883
],
[
0.00007789387746015564,
6.489026069641113,
18.899883270263672
],
[
0.0003981242480222135,
15.546297073364258,
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
1
] | {
"shift": 0.058,
"sites_coords": [
[
0,
19.65,
17.33
]
],
"top": false
} | 26,916 |
oc20-is2re_all_val_ood_cat_data | -2.889895 | [] | [] | [
{
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[
0,
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13.10706713
],
[
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],
[
0,
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],
[
3.7544383,
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15.53617609
... | [
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] | [] | [] | [
{
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[
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7.094162940979005,
21.4687557220459
]
],
"chemical_formula_anonymous": "A",
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0,
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
0,
5.5823283195495605,
13.107067108154297
],
[
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6.384180545806885,
19.679590225219727
],
[
0,
9.017606735229492,
17.155582427978516
],
[
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0.031,
"sites_coords": [
[
1.12,
7.09,
21.47
]
],
"top": true
} | 27,015 |
oc20-is2re_all_val_ood_cat_data | 0.838932 | [] | [] | [
{
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[
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],
[
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],
[
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],
[
1.89780046,
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... | [
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] | [] | [] | [
{
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[
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19.31608200073242
]
],
"chemical_formula_anonymous": "A",
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0,
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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11.66447639465332
],
[
1.7267653942108152,
5.981255531311035,
14.393340110778807
],
[
4.148529529571533,
1.1962510347366333,
13.18638801... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
-1
] | {
"shift": 0.065,
"sites_coords": [
[
8.11,
4.25,
19.32
]
],
"top": true
} | 27,088 |
oc20-is2re_all_val_ood_cat_data | -2.910442 | [] | [] | [
{
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[
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],
[
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],
[
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],
[
-0.44124763,
7.16926902,... | [
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] | [] | [] | [
{
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[
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]
],
"chemical_formula_anonymous": "A",
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0,
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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19.044940948486328
],
[
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1.8046473264694216,
20.61464500427246
],
[
6.227576732635497,
11.005226135253906,
24.297504425... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0.234,
"sites_coords": [
[
2.23,
5.12,
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]
],
"top": false
} | 27,097 |
oc20-is2re_all_val_ood_cat_data | -0.036247 | [] | [] | [
{
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[
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],
[
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[
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],
[
5.14995898,
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... | [
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] | [] | [] | [
{
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[
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]
],
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0,
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
1.154345154762268,
11.752368927001953,
10.691601753234863
],
[
5.149959087371826,
0.02922353334724903,
12.36871623... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
0
] | {
"shift": 0.047,
"sites_coords": [
[
7.22,
6.69,
19.47
]
],
"top": true
} | 27,231 |
oc20-is2re_all_val_ood_cat_data | -2.063029 | [] | [] | [
{
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[
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],
[
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],
[
12.61553572,
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],
[
12.61553572,
2.91226126,... | [
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] | [] | [] | [
{
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[
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]
],
"chemical_formula_anonymous": "A",
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"dimension_types": [
0,
0,
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]... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
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5.356308460235597,
24.85659790039063
],
[
12.615535736083984,
7.724494457244873,
18.161752700805... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
-1,
2
] | {
"shift": 0.046,
"sites_coords": [
[
11.47,
1.41,
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]
],
"top": true
} | 27,309 |
oc20-is2re_all_val_ood_cat_data | 0.236203 | [] | [] | [
{
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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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]
],
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0,
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
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4.757684230804443,
17.881261825561523
],
[
1.653575778007507,
10.697547912597656,
12.04854393... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
-2
] | {
"shift": 0.106,
"sites_coords": [
[
4.31,
9.17,
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]
],
"top": false
} | 27,314 |
oc20-is2re_all_val_ood_cat_data | 1.945715 | [] | [] | [
{
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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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],
"chemical_formula_anonymous": "A",
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"dimension_types": [
0,
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] | [] | [] | [] | [] | [
{
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[
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],
[
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16.05893898010254
],
[
2.4999566078186035,
0.7033993005752563,
18.32643508... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
-1
] | {
"shift": 0.154,
"sites_coords": [
[
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15.74,
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]
],
"top": false
} | 27,326 |
oc20-is2re_all_val_ood_cat_data | -0.086868 | [] | [] | [
{
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[
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],
[
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[
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],
[
1.92582821,
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... | [
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] | [] | [] | [
{
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[
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],
"chemical_formula_anonymous": "A",
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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36.464271545410156,
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],
[
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11.330818176269531,
13.064559936523438
],
[
1.925828218460083,
28.910390853881836,
11.39674377... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.125,
"sites_coords": [
[
5.75,
35.12,
14.69
]
],
"top": true
} | 27,330 |
oc20-is2re_all_val_ood_cat_data | 1.951866 | [] | [] | [
{
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[
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],
[
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],
[
5.98792921,
1.89330905,
23.12902707
],
[
7.55776739,
11.72647344... | [
-162.90813726
] | [] | [] | [
{
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[
4.917325019836427,
4.097480297088624,
23.48664093017578
]
],
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0,
0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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11.292110443115236,
22.69694709777832
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[
4.701408863067627,
6.432685852050781,
19.688785552978512
],
[
5.913538455963136,
2.829367160797119,
22.6991844177... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0.153,
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[
4.92,
4.1,
23.49
]
],
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} | 27,353 |
oc20-is2re_all_val_ood_cat_data | 2.14849 | [] | [] | [
{
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[
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21.29747199
],
[
3.10943943,
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19.03201932
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[
1.03647981,
0.82542935,
18.51369248
],
[
3.10943926,
17.88389352,... | [
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] | [] | [] | [
{
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[
1.4120469093322754,
11.815398216247559,
22.262470245361328
]
],
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0,
0,
0
]... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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21.24867630004883
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[
3.1094393730163574,
10.21503734588623,
19.032018661499027
],
[
1.0364798307418823,
0.8254293203353882,
18.513692855... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
1,
0
] | {
"shift": 0.152,
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[
1.41,
11.82,
22.26
]
],
"top": false
} | 27,377 |
oc20-is2re_all_val_ood_cat_data | 1.242836 | [] | [] | [
{
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[
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12.97265441,
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],
[
3.41602895,
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11.37323647
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[
1.60542413,
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15.26433888
],
[
4.11615067,
6.0732235,
... | [
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] | [] | [] | [
{
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[
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9.672746658325195,
19.437875747680668
]
],
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0,
0,
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],... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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12.972654342651369,
6.3851470947265625
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[
3.4160289764404292,
7.725638389587403,
11.373236656188965
],
[
1.605424165725708,
0.8262073993682862,
15.2643384... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
1,
1
] | {
"shift": 0,
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[
0.46,
9.67,
19.44
]
],
"top": true
} | 27,443 |
oc20-is2re_all_val_ood_cat_data | -0.515726 | [] | [] | [
{
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[
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],
[
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[
0,
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10.913758
],
[
0,
3.04708666,
13.58513517
... | [
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] | [] | [] | [
{
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[
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6.9063191413879395,
15.205609321594238
]
],
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0,
0,
0
]... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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13.65122985839844
],
[
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16.129932403564453
],
[
0,
6.9063191413879395,
10.913758277893068
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
1
] | {
"shift": 0.125,
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[
1.34,
6.91,
15.21
]
],
"top": false
} | 27,489 |
oc20-is2re_all_val_ood_cat_data | -1.134157 | [] | [] | [
{
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[
0,
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],
[
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[
0,
3.09129282,
18.96777752
],
[
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6.41308557,
22.35943596
]... | [
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] | [] | [] | [
{
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[
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0.5740358233451843,
24.028644561767578
]
],
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0,
0,
0
]... | [
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] | [] | [] | [] | [] | [
{
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[
0,
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[
0,
4.769464015960693,
20.64594841003418
],
[
0,
3.0912928581237793,
18.967777252197266
],
[
0.0136236492544412... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
0
] | {
"shift": 0.187,
"sites_coords": [
[
1.19,
0.57,
24.03
]
],
"top": false
} | 27,490 |
oc20-is2re_all_val_ood_cat_data | 1.834732 | [] | [] | [
{
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[
2.12351015,
3.99610017,
18.24342141
],
[
6.37053046,
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20.99122928
],
[
2.14749996,
7.9319091,
22.50480656
],
[
6.37053046,
7.2344228,
... | [
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] | [] | [] | [
{
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[
7.986879348754883,
7.292464256286621,
23.17881584167481
]
],
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0,
0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
2.1235101222991943,
3.9961001873016357,
18.24342155456543
],
[
6.370530605316162,
0.7577775716781615,
20.991230010986328
],
[
2.1377334594726567,
7.958472728729248,
22.47882270... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0.215,
"sites_coords": [
[
7.99,
7.29,
23.18
]
],
"top": false
} | 27,513 |
oc20-is2re_all_val_ood_cat_data | 2.992239 | [] | [] | [
{
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[
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],
[
1.45892704,
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],
[
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16.75043698
],
[
6.10096754,
0,
12.443244
... | [
-124.73757226
] | [] | [] | [
{
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[
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3.7090244293212895,
17.253053665161136
]
],
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0,
0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
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[
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16.263412475585938
],
[
1.458927035331726,
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12.060375213623047
],
[
8.076033592224121,
0.24221692979335788,
16.685691833496097
]... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.449,
"sites_coords": [
[
8.04,
3.71,
17.25
]
],
"top": true
} | 27,607 |
oc20-is2re_all_val_ood_cat_data | 4.147897 | [] | [] | [
{
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[
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],
[
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14.92029203,
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],
[
4.56507511,
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19.44518641
],
[
3.861335,
6.87500052,
... | [
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] | [] | [] | [
{
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[
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2.7762444019317627,
19.724935531616207
]
],
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"dimension_types": [
0,
0,
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]... | [
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] | [] | [] | [] | [] | [
{
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[
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4.022645950317383,
11.978582382202147
],
[
4.621647834777832,
14.920291900634766,
14.858477592468262
],
[
4.533881664276123,
9.536689758300781,
19.5116176605... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
2
] | {
"shift": 0.023,
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[
6.78,
2.78,
19.72
]
],
"top": false
} | 27,646 |
oc20-is2re_all_val_ood_cat_data | 0.981601 | [] | [] | [
{
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[
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],
[
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[
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],
[
2.01625291,
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2... | [
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] | [] | [] | [
{
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[
0,
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]
],
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0,
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],
"elements": ... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
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],
[
0.000018791473848978058,
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22.957033157348633
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
0
] | {
"shift": 0.083,
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[
0,
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24.42
]
],
"top": false
} | 27,692 |
oc20-is2re_all_val_ood_cat_data | 1.562951 | [] | [] | [
{
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[
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],
[
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[
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],
[
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21... | [
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] | [] | [] | [
{
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[
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]
],
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0,
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],
"elements": [
... | [
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] | [] | [] | [] | [] | [
{
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[
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[
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16.252836227416992
],
[
0,
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],
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
1,
1
] | {
"shift": 0.125,
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[
0,
3.97,
23.16
]
],
"top": true
} | 27,701 |
oc20-is2re_all_val_ood_cat_data | 0.216177 | [] | [] | [
{
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[
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],
[
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[
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],
[
0.88990515,
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... | [
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] | [] | [] | [
{
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[
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]
],
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0,
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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18.3391170501709
],
[
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2.6344192028045654,
22.891633987426754
],
[
6.548977851867676,
4.835669994354248,
20.58489799499... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0.099,
"sites_coords": [
[
4.29,
5.91,
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]
],
"top": true
} | 27,840 |
oc20-is2re_all_val_ood_cat_data | 0.435664 | [] | [] | [
{
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[
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],
[
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],
[
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],
[
4.14568057,
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... | [
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] | [] | [] | [
{
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[
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],
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0,
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],
... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
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6.429361343383789,
15.631982803344725
],
[
3.9637653827667236,
2.4747097492218018,
17.05529785... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
0
] | {
"shift": 0.044,
"sites_coords": [
[
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5.6,
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]
],
"top": true
} | 27,843 |
oc20-is2re_all_val_ood_cat_data | -0.360283 | [] | [] | [
{
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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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],
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"dimension_types": [
0,
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],... | [
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] | [] | [] | [] | [] | [
{
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[
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],
[
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],
[
3.4853992462158203,
5.051298141479492,
14.28037166... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
"shift": 0.127,
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[
10.35,
9.35,
23.44
]
],
"top": true
} | 27,872 |
oc20-is2re_all_val_ood_cat_data | -0.183338 | [] | [] | [
{
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[
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],
[
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],
[
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],
[
0.33126788,
0.87474046,... | [
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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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21.049074172973633
],
[
-2.2557573318481445,
6.123183250427246,
14.764651... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
2
] | {
"shift": 0.153,
"sites_coords": [
[
4.7,
7.37,
22.54
]
],
"top": false
} | 27,921 |
oc20-is2re_all_val_ood_cat_data | -0.645004 | [] | [] | [
{
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[
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],
[
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[
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],
[
4.72345092,
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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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[
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4.949515819549561,
13.78593921661377
],
[
1.5832265615463257,
7.363913536071778,
11.73725509643... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0.062,
"sites_coords": [
[
4.98,
11.58,
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]
],
"top": true
} | 27,938 |
oc20-is2re_all_val_ood_cat_data | 0.794669 | [] | [] | [
{
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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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18.04117202758789
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[
0,
3.743208885192871,
14.037033081054688
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[
0.00656910706... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
0
] | {
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[
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1.87,
18.3
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],
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} | 27,966 |
oc20-is2re_all_val_ood_cat_data | 0.598453 | [] | [] | [
{
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[
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[
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[
4.88650914,
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{
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{
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[
1.0112885236740112,
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20.3763332... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
0,
1
] | {
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[
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]
],
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} | 27,988 |
oc20-is2re_all_val_ood_cat_data | 0.550077 | [] | [] | [
{
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[
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[
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{
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{
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16.00367546081543
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[
0.8235617280006409,
1.9273936748504639,
12.8890419... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
1,
2
] | {
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[
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7.34,
21.15
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],
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} | 27,989 |
oc20-is2re_all_val_ood_cat_data | 3.154406 | [] | [] | [
{
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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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0,
0,
1
] | {
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[
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]
],
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} | 28,012 |
oc20-is2re_all_val_ood_cat_data | -1.691199 | [] | [] | [
{
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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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17.152355194091793
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[
2.3777337074279785,
12.105534553527832,
11.7783718... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
2,
1
] | {
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[
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22.26
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],
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} | 28,018 |
oc20-is2re_all_val_ood_cat_data | 1.749176 | [] | [] | [
{
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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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18.523151397705078
],
[
4.709906101226807,
3.8801562786102295,
20.9186286... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
2,
1
] | {
"shift": 0.035,
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[
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]
],
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} | 28,120 |
oc20-is2re_all_val_ood_cat_data | 1.203078 | [] | [] | [
{
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[
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[
5e-8,
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18.23888219
],
[
4.35862977,
0,
14.68007... | [
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] | [] | [] | [
{
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],
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... | [
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] | [] | [] | [] | [] | [
{
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11.121269226074219
],
[
4.52529641233255e-8,
2.516456127166748,
18.23888206... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
1
] | {
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[
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]
],
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} | 28,161 |
oc20-is2re_all_val_ood_cat_data | 1.264603 | [] | [] | [
{
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[
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[
8.21265528,
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{
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],
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... | [
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] | [] | [] | [] | [] | [
{
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[
1.6890045404434204,
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12.64476585... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
1
] | {
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[
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],
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} | 28,205 |
oc20-is2re_all_val_ood_cat_data | 0.303252 | [] | [] | [
{
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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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],
[
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1,
0,
0
] | {
"shift": 0.25,
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[
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]
],
"top": true
} | 28,225 |
oc20-is2re_all_val_ood_cat_data | -0.697777 | [] | [] | [
{
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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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[
2.7694158554077144,
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14.4269752... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
0,
1
] | {
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[
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]
],
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} | 28,234 |
oc20-is2re_all_val_ood_cat_data | -1.296375 | [] | [] | [
{
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[
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[
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] | [] | [] | [
{
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],
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] | [] | [] | [] | [] | [
{
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[
1.4708844423294065,
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0,
1,
0
] | {
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[
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]
],
"top": true
} | 28,474 |
oc20-is2re_all_val_ood_cat_data | 1.094818 | [] | [] | [
{
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[
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[
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{
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],
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{
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[
0.824656367301941,
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14.113303184... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
1,
0
] | {
"shift": 0.25,
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[
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]
],
"top": true
} | 28,510 |
oc20-is2re_all_val_ood_cat_data | -2.390806 | [] | [] | [
{
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[
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{
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],
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{
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],
[
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16.550186... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
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[
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]
],
"top": true
} | 28,529 |
oc20-is2re_all_val_ood_cat_data | -1.584156 | [] | [] | [
{
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[
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{
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],
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{
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[
9.266337394714355,
11.241095542907715,
19.2324829101562... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
0
] | {
"shift": 0.031,
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[
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],
"top": false
} | 28,585 |
oc20-is2re_all_val_ood_cat_data | 1.326711 | [] | [] | [
{
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[
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{
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],
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{
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[
4.611350059509277,
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23.7023296356... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
2,
0
] | {
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[
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]
],
"top": true
} | 28,694 |
oc20-is2re_all_val_ood_cat_data | 1.406619 | [] | [] | [
{
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[
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{
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],
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... | [
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] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.6692157983779907,
6.3949975967407235,
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],
[
1.6692157983779907,
2.8927476406097417,
15.760125160217285
],
[
1.6692157983779907,
9.897247314453125,
22.764625... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
0
] | {
"shift": 0,
"sites_coords": [
[
9.57,
5.68,
29.93
]
],
"top": true
} | 28,700 |
oc20-is2re_all_val_ood_cat_data | 1.066472 | [] | [] | [
{
"cartesian_site_positions": [
[
6.34581469,
0.47902196,
16.31757008
],
[
-0.60314953,
8.12346729,
18.47626122
],
[
-1.07192662,
4.31123374,
14.06252733
],
[
9.91260185,
1.27601518,... | [
-331.40641261
] | [] | [] | [
{
"cartesian_site_positions": [
[
3.6885244846343994,
4.768142223358154,
16.474754333496094
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
0
],... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
6.343773365020752,
0.47337001562118536,
16.321535110473633
],
[
-0.49920290708541826,
8.212928771972656,
18.4167537689209
],
[
-1.0719265937805176,
4.3112335205078125,
14.06252... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0.07,
"sites_coords": [
[
3.69,
4.77,
16.47
]
],
"top": true
} | 28,715 |
oc20-is2re_all_val_ood_cat_data | 1.855083 | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
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],
[
3.04695545,
0,
12.21639276
],
[
5.07825903,
7.22043685,
12.21639267
],
[
2.03130358,
7.22043685,
10.45723213
],... | [
-458.19615625
] | [] | [] | [
{
"cartesian_site_positions": [
[
5.078258991241455,
7.2204370498657235,
18.144714355468754
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
0
],... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
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],
[
3.0469553470611572,
0,
12.216392517089844
],
[
5.078258991241455,
7.2204370498657235,
12.216392517089844
],
[
2.03130364418029... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
1
] | {
"shift": 0.019,
"sites_coords": [
[
5.08,
7.22,
18.14
]
],
"top": true
} | 28,754 |
oc20-is2re_all_val_ood_cat_data | 1.644719 | [] | [] | [
{
"cartesian_site_positions": [
[
1.94719831,
1.37253348,
19.55994094
],
[
1.94720147,
6.60275181,
22.51930258
],
[
1.94719831,
5.64645047,
19.55993766
],
[
1.94719749,
0.41623235,
... | [
-875.47033237
] | [] | [] | [
{
"cartesian_site_positions": [
[
7.7887911796569815,
1.829894542694092,
25.273757934570312
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
0
],... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.9471982717514036,
1.3727184534072876,
19.561138153076172
],
[
1.947198987007141,
6.618359565734863,
22.49993896484375
],
[
1.9471969604492185,
5.648378849029541,
19.558500289... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
0
] | {
"shift": 0.453,
"sites_coords": [
[
7.79,
1.83,
25.27
]
],
"top": false
} | 28,767 |
oc20-is2re_all_val_ood_cat_data | -2.90005 | [] | [] | [
{
"cartesian_site_positions": [
[
0,
2.30016729,
21.95726252
],
[
0.0008127,
2.30059522,
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],
[
2.30016729,
2.30016729,
20.33079849
],
[
2.29983745,
4.60057573,
25.... | [
-578.82601197
] | [] | [] | [
{
"cartesian_site_positions": [
[
0.06468392163515091,
0.06468392163515091,
25.93194580078125
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
0
... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
2.3001673221588135,
21.95726203918457
],
[
0.0033590723760426044,
2.1194241046905518,
25.183557510375977
],
[
2.3001673221588135,
2.3001673221588135,
20.330799102783203
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
0
] | {
"shift": 0.125,
"sites_coords": [
[
0.06,
0.06,
25.93
]
],
"top": true
} | 28,884 |
oc20-is2re_all_val_ood_cat_data | 2.327047 | [] | [] | [
{
"cartesian_site_positions": [
[
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2.73312772,
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],
[
7.17537441,
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],
[
7.40040804,
0.38062517,
25.34617437
],
[
7.28432889,
5.02759019,
... | [
-177.86308192
] | [] | [] | [
{
"cartesian_site_positions": [
[
4.561238765716553,
7.513219356536865,
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]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
7.3949613571167,
2.7331278324127197,
16.0490665435791
],
[
7.175374507904053,
7.303997039794922,
22.944581985473633
],
[
7.378249168395996,
0.2518386244773865,
25.3872203826904... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
1,
0
] | {
"shift": 0.189,
"sites_coords": [
[
4.56,
7.51,
26.71
]
],
"top": true
} | 28,903 |
oc20-is2re_all_val_ood_cat_data | 0.011006 | [] | [] | [
{
"cartesian_site_positions": [
[
-0.20510635,
6.16118221,
19.81631471
],
[
1.93862433,
11.35399116,
17.02710988
],
[
6.07273647,
4.10998607,
14.09335237
],
[
7.26200661,
1.57852742,... | [
-56.17912776
] | [] | [] | [
{
"cartesian_site_positions": [
[
-0.5967371463775636,
4.537287235260011,
20.93259620666504
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
0
],... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
-0.23893555998802202,
6.281779766082764,
19.640207290649414
],
[
1.9386243820190423,
11.353991508483888,
17.027109146118164
],
[
6.072736263275146,
4.109986305236816,
14.093352... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
1,
1
] | {
"shift": 0,
"sites_coords": [
[
-0.6,
4.54,
20.93
]
],
"top": true
} | 29,164 |
oc20-is2re_all_val_ood_cat_data | -0.41135 | [] | [] | [
{
"cartesian_site_positions": [
[
3.99948408,
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11.63505592
],
[
3.92716828,
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],
[
6.87433679,
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],
[
5.26350357,
1.65359589,
... | [
-501.52709731
] | [] | [] | [
{
"cartesian_site_positions": [
[
4.112645626068114,
8.105489730834961,
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]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
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],
... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
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3.162201404571533,
11.635055541992188
],
[
3.9271683692932133,
5.487217426300049,
13.07674980163574
],
[
6.87433671951294,
5.435210227966308,
13.88102245330... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
0,
0,
1
] | {
"shift": 0.085,
"sites_coords": [
[
4.11,
8.11,
18.05
]
],
"top": true
} | 29,177 |
oc20-is2re_all_val_ood_cat_data | 0.213089 | [] | [] | [
{
"cartesian_site_positions": [
[
0,
2.85809762,
12.39972098
],
[
0,
8.57429286,
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],
[
0,
0,
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],
[
0,
5.71619524,
12.39972121
],
[
0... | [
-655.26569109
] | [] | [] | [
{
"cartesian_site_positions": [
[
6.926255702972412,
10.948566436767578,
16.295377731323242
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
0
],... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
2.858097553253174,
12.399721145629883
],
[
0,
8.57429313659668,
12.399721145629885
],
[
0,
0,
15.275018692016602
],
[
0,
5.716195106506348,
... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
2,
0,
1
] | {
"shift": 0.229,
"sites_coords": [
[
6.93,
10.95,
16.3
]
],
"top": true
} | 29,217 |
oc20-is2re_all_val_ood_cat_data | 1.413622 | [] | [] | [
{
"cartesian_site_positions": [
[
2.04848291,
2.04848291,
11.26665592
],
[
2.04848291,
2.04848291,
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],
[
2.04848291,
6.14544873,
11.26665592
],
[
2.04848291,
6.14544873,
... | [
-13.52725112
] | [] | [] | [
{
"cartesian_site_positions": [
[
0.15859568119049072,
2.048482894897461,
17.267650604248047
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N1",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
0,
0
]... | [
-8.083
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
2.048482894897461,
2.048482894897461,
11.266655921936035
],
[
1.9949378967285158,
2.048450469970703,
15.523428916931152
],
[
2.048482894897461,
6.145448684692383,
11.2666559219... | [] | [] | [] | [] | [] | Ngas + star -> Nstar | [
1,
0,
0
] | {
"shift": 0.25,
"sites_coords": [
[
0.16,
2.05,
17.27
]
],
"top": true
} | 29,227 |
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