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reaction_energy
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reactant_slab
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reactant_slab_energy
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.513255
[ 0, 1, 1 ]
{"shift": 0.125, "top": true, "sites_coords": [[1.05, 9.54, 28.38]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.502564
[ 2, -1, 2 ]
{"shift": 0.097, "top": true, "sites_coords": [[10.81, 25.36, 22.62]]}
[]
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[]
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83,058
-0.502564
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.186765
[ 1, 1, 2 ]
{"shift": 0.029, "top": false, "sites_coords": [[9.76, 0.55, 21.54]]}
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83,068
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.1815
[ 2, 0, 1 ]
{"shift": 0.167, "top": true, "sites_coords": [[5.2, 1.81, 24.6]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.690063
[ 2, 1, 2 ]
{"shift": 0.047, "top": false, "sites_coords": [[3.22, 2.98, 22.66]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.734548
[ 1, 0, 0 ]
{"shift": 0.324, "top": false, "sites_coords": [[5.7, 4.12, 25.88]]}
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83,164
0.734548
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-1.372032
[ 1, 0, 0 ]
{"shift": 0.167, "top": false, "sites_coords": [[1.78, 1.45, 21.68]]}
[]
[]
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83,182
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2 ]
oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.137449
[ 0, 0, 1 ]
{"shift": 0.116, "top": true, "sites_coords": [[2.02, 3.23, 34.0]]}
[]
[]
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83,207
0.137449
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.666832
[ 0, 0, 1 ]
{"shift": 0.051, "top": false, "sites_coords": [[3.03, 1.98, 32.31]]}
[]
[]
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83,257
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.198192
[ 1, 1, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[7.34, 11.49, 19.64]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.003385
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.50013
[ 1, 1, 1 ]
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83,353
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.523071
[ 0, 1, 1 ]
{"shift": 0.091, "top": true, "sites_coords": [[13.36, 6.51, 22.04]]}
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83,432
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-156.038278
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.161562
[ 1, 0, 1 ]
{"shift": 0.398, "top": false, "sites_coords": [[0.08, 3.97, 27.16]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.944587
[ 1, 1, 0 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.31481
[ 2, 1, -1 ]
{"shift": 0.356, "top": false, "sites_coords": [[9.25, 1.28, 19.71]]}
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83,570
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.358979
[ 1, 1, 1 ]
{"shift": 0.093, "top": false, "sites_coords": [[3.64, 1.95, 23.64]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.363768
[ 2, 1, 1 ]
{"shift": 0.013, "top": true, "sites_coords": [[11.23, 8.94, 22.16]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.729922
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83,720
0.729922
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.52514
[ 1, 1, 2 ]
{"shift": 0.027, "top": true, "sites_coords": [[13.99, 7.21, 22.22]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
1.049122
[ 1, 2, 1 ]
{"shift": 0.009, "top": true, "sites_coords": [[7.81, 3.74, 27.3]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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83,844
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.283663
[ 2, 2, 1 ]
{"shift": 0.05, "top": true, "sites_coords": [[6.85, 5.46, 20.16]]}
[]
[]
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[]
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[]
[]
[]
83,873
0.283663
-55.869214
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.709935
[ 1, 1, 0 ]
{"shift": 0.118, "top": false, "sites_coords": [[2.55, 2.75, 27.62]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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83,971
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.177547
[ 1, 1, 1 ]
{"shift": 0.353, "top": false, "sites_coords": [[2.21, 7.25, 18.0]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.624294
[ 1, 0, 1 ]
{"shift": 0.346, "top": false, "sites_coords": [[6.57, 7.39, 20.15]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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84,041
-0.205793
-214.945883
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-218.628675
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.254057
[ 2, 2, 1 ]
{"shift": 0.025, "top": true, "sites_coords": [[4.32, 2.15, 19.85]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.955536
[ 0, 0, 1 ]
{"shift": 0.125, "top": false, "sites_coords": [[6.64, 4.43, 24.72]]}
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84,111
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.91908
[ 2, 2, 1 ]
{"shift": 0.043, "top": false, "sites_coords": [[1.49, 9.56, 30.0]]}
[]
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.783547
[ 1, 0, 0 ]
{"shift": 0.5, "top": true, "sites_coords": [[1.06, 1.44, 26.54]]}
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84,201
-0.783547
-315.869112
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.94057
[ 0, 1, 1 ]
{"shift": 0.086, "top": true, "sites_coords": [[5.29, 0.42, 25.37]]}
[]
[]
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84,219
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.077301
[ 2, 1, 0 ]
{"shift": 0.083, "top": true, "sites_coords": [[3.22, 3.24, 24.18]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.96144
[ 0, 2, 1 ]
{"shift": 0.088, "top": true, "sites_coords": [[6.11, 4.75, 26.74]]}
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84,338
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.108713
[ 0, 1, 1 ]
{"shift": 0.429, "top": false, "sites_coords": [[4.38, 3.03, 20.32]]}
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84,415
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.207388
[ 2, 1, 1 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-1.077797
[ 1, 1, 1 ]
{"shift": 0.167, "top": true, "sites_coords": [[12.48, 2.7, 19.18]]}
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84,534
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.539927
[ 1, 1, 0 ]
{"shift": 0.125, "top": true, "sites_coords": [[9.36, 0.0, 20.14]]}
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.467891
[ 1, 0, 2 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
1.030245
[ 1, 2, -2 ]
{"shift": 0.05, "top": true, "sites_coords": [[15.93, 0.3, 25.92]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.321323
[ 0, 1, 0 ]
{"shift": 0.287, "top": true, "sites_coords": [[2.34, 13.46, 21.21]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.191632
[ 1, 0, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[2.05, 2.05, 19.08]]}
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84,800
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.0505
[ 2, 1, 0 ]
{"shift": 0.083, "top": false, "sites_coords": [[0.0, 0.99, 23.93]]}
[]
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[ -312.57625005 ]
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84,917
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.421304
[ 1, 2, 0 ]
{"shift": 0.167, "top": true, "sites_coords": [[8.62, 7.56, 22.08]]}
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84,948
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.192837
[ 1, 0, 0 ]
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84,953
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.00451
[ 2, 2, 1 ]
{"shift": 0.077, "top": false, "sites_coords": [[9.13, 0.78, 21.5]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.41505
[ 1, 1, 1 ]
{"shift": 0.25, "top": true, "sites_coords": [[2.51, 4.69, 19.5]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.307586
[ 0, 2, 1 ]
{"shift": 0.101, "top": true, "sites_coords": [[2.44, 2.92, 21.72]]}
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.298515
[ 2, 1, 0 ]
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85,123
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.31211
[ 1, 1, 0 ]
{"shift": 0.177, "top": false, "sites_coords": [[4.42, 7.68, 19.44]]}
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85,128
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.937286
[ 2, 1, 1 ]
{"shift": 0.031, "top": false, "sites_coords": [[1.29, 6.77, 17.68]]}
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[]
[]
[]
85,177
-0.937286
-468.086711
-3.477
-472.500997
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.545294
[ 1, 1, 2 ]
{"shift": 0.077, "top": true, "sites_coords": [[8.52, 3.75, 17.54]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-9.275353
[ 0, 0, 1 ]
{"shift": 0.189, "top": false, "sites_coords": [[12.94, 6.6, 26.74]]}
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85,351
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.069765
[ 2, 1, 2 ]
{"shift": 0.058, "top": false, "sites_coords": [[9.51, 1.99, 21.86]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.658366
[ 2, 1, 0 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.305922
[ 1, 0, 2 ]
{"shift": 0.083, "top": true, "sites_coords": [[1.77, 6.23, 23.27]]}
[]
[]
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85,577
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.177726
[ 1, 1, 0 ]
{"shift": 0.125, "top": true, "sites_coords": [[3.63, 4.36, 19.39]]}
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[]
[]
85,676
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.654336
[ 1, 0, -2 ]
{"shift": 0.304, "top": false, "sites_coords": [[-1.77, 4.92, 20.19]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.484401
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.573869
[ 1, 2, 0 ]
{"shift": 0.0, "top": true, "sites_coords": [[5.34, 12.85, 20.63]]}
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85,697
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.774676
[ 0, 0, 1 ]
{"shift": 0.25, "top": false, "sites_coords": [[1.75, 0.42, 18.67]]}
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.183214
[ 1, 1, -1 ]
{"shift": 0.243, "top": false, "sites_coords": [[5.67, 3.99, 20.71]]}
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85,798
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.799561
[ 1, 1, 1 ]
{"shift": 0.042, "top": true, "sites_coords": [[0.6, 2.83, 20.23]]}
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[]
85,819
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-376.750606
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.198885
[ 1, 1, 1 ]
{"shift": 0.0, "top": true, "sites_coords": [[9.61, 5.55, 31.36]]}
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.470204
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.510181
[ 1, 1, 0 ]
{"shift": 0.047, "top": false, "sites_coords": [[1.81, 3.74, 20.24]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.96218
[ 2, 1, 0 ]
{"shift": 0.078, "top": true, "sites_coords": [[1.14, 12.23, 22.82]]}
[]
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86,011
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.829431
[ 0, 2, 1 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.729242
[ 2, 1, 1 ]
{"shift": 0.03, "top": false, "sites_coords": [[3.65, 3.07, 18.09]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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86,039
0.052731
-203.83169
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.298732
[ 1, 2, 1 ]
{"shift": 0.11, "top": false, "sites_coords": [[-0.59, 8.77, 29.06]]}
[]
[]
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[]
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[]
[]
[]
86,048
-0.298732
-878.984824
-3.477
-882.760556
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
1.121633
[ 2, 2, 1 ]
{"shift": 0.025, "top": false, "sites_coords": [[2.38, 10.63, 17.26]]}
[]
[]
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86,077
1.121633
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.076167
[ 1, 0, 1 ]
{"shift": 0.398, "top": false, "sites_coords": [[3.49, 1.42, 27.16]]}
[]
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null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "H" ], "system_name": "Hstar" } ]
[]
[]
[]
[]
[]
86,143
-0.076167
-393.760844
-3.477
-397.314011
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.617413
[ 1, 1, 1 ]
{"shift": 0.039, "top": false, "sites_coords": [[2.55, 3.02, 27.22]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-1.44968
[ 2, 1, 1 ]
{"shift": 0.125, "top": false, "sites_coords": [[0.66, 1.42, 20.91]]}
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86,289
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.797324
[ 2, 0, 1 ]
{"shift": 0.0, "top": true, "sites_coords": [[2.52, 0.41, 22.1]]}
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[]
[]
86,444
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.283921
[ 1, 0, -1 ]
{"shift": 0.25, "top": true, "sites_coords": [[5.16, 8.38, 23.03]]}
[]
[]
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[ -165.48386143 ]
[]
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86,479
0.283921
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.128468
[ 1, 1, 2 ]
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[ -106.42129176 ]
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[]
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[]
[]
[]
86,537
-0.128468
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.708992
[ 2, 2, 1 ]
{"shift": 0.025, "top": false, "sites_coords": [[3.93, 0.22, 21.56]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.557631
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.405959
[ 2, -1, 2 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.005611
[ 2, 1, -2 ]
{"shift": 0.027, "top": true, "sites_coords": [[5.69, 1.73, 19.88]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.698971
[ 2, 1, 1 ]
{"shift": 0.062, "top": true, "sites_coords": [[2.17, 7.84, 21.33]]}
[]
[]
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86,724
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.042176
[ 1, 1, 0 ]
{"shift": 0.125, "top": true, "sites_coords": [[2.55, 2.17, 22.42]]}
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[ -293.72227547 ]
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[ { "cartesian_site_positions": [ [ 2.5518798828125, 2.169271469116211, 22.422353744506836 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H1", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-1", "lattice_vectors": [ [ 8.180834770202637, 0, 0 ], [ 0, 11.56944751739502, 0 ], [ 0, 0, 34.708343505859375 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H" ], "system_name": "Hgas" } ]
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[]
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[]
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[]
86,776
-0.042176
-293.722275
-3.477
-297.241452
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.140539
[ 2, 0, 1 ]
{"shift": 0.125, "top": true, "sites_coords": [[0.62, 4.99, 15.9]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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86,817
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.947484
[ 2, 1, 0 ]
{"shift": 0.056, "top": true, "sites_coords": [[3.27, 2.46, 19.53]]}
[]
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86,834
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.87087
[ 1, 1, -1 ]
{"shift": 0.025, "top": false, "sites_coords": [[3.53, 2.39, 27.17]]}
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86,859
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.871989
[ 2, 2, 1 ]
{"shift": 0.02, "top": true, "sites_coords": [[14.82, 0.36, 19.1]]}
[]
[]
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[ -539.18531461 ]
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[]
[]
86,887
-0.871989
-539.185315
-3.477
-543.534304
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.221723
[ 0, 1, 1 ]
{"shift": 0.136, "top": false, "sites_coords": [[1.47, 3.31, 21.05]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.274754
[ 2, 1, 1 ]
{"shift": 0.064, "top": false, "sites_coords": [[4.58, 1.98, 19.47]]}
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[]
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86,922
0.274754
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.344782
[ 2, 2, 1 ]
{"shift": 0.05, "top": true, "sites_coords": [[3.6, 1.25, 25.25]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.303119
[ 2, 1, 1 ]
{"shift": 0.021, "top": true, "sites_coords": [[2.81, 9.48, 21.93]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.293024
[ 1, 1, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[1.8, 0.91, 19.54]]}
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86,980
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.042284
[ 1, 1, 0 ]
{"shift": 0.125, "top": false, "sites_coords": [[5.5, 1.45, 22.46]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.210603
[ 1, 1, 1 ]
{"shift": 0.125, "top": false, "sites_coords": [[2.07, 1.2, 21.33]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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[ 2, 0, 1 ]
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