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reaction_energy
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__index_level_0__
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728k
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.89051
[ 2, 1, 2 ]
{"shift": 0.135, "top": false, "sites_coords": [[4.47, 10.19, 18.29]]}
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[]
[]
[]
283,334
oc20-is2re_all_train_data
Hgas + star -> Hstar
-3.078444
[ 1, 0, -2 ]
{"shift": 0.107, "top": true, "sites_coords": [[0.81, 8.01, 25.12]]}
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[]
[]
[]
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[]
288,515
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.609359
[ 1, 1, 0 ]
{"shift": 0.185, "top": true, "sites_coords": [[9.44, 1.65, 19.47]]}
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[]
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290,675
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.459862
[ 0, 2, 1 ]
{"shift": 0.068, "top": true, "sites_coords": [[4.51, 8.46, 23.3]]}
[]
[]
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292,749
oc20-is2re_all_train_data
Hgas + star -> Hstar
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[]
[]
[]
[]
[]
303,135
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.490238
[ 1, 1, 1 ]
{"shift": 0.094, "top": false, "sites_coords": [[1.15, 24.25, 19.17]]}
[]
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303,823
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.197688
[ 2, 1, -2 ]
{"shift": 0.199, "top": true, "sites_coords": [[1.46, 3.18, 19.88]]}
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[]
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304,303
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.309443
[ 1, 2, -1 ]
{"shift": 0.043, "top": false, "sites_coords": [[8.67, 3.88, 18.74]]}
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304,438
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.650806
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{"shift": 0.124, "top": false, "sites_coords": [[1.66, 4.18, 37.98]]}
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[]
[]
[]
[]
[]
304,668
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.068593
[ 2, 1, 1 ]
{"shift": 0.116, "top": true, "sites_coords": [[3.39, 12.74, 15.06]]}
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306,741
oc20-is2re_all_train_data
Hgas + star -> Hstar
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306,950
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.644222
[ 2, 0, 1 ]
{"shift": 0.125, "top": true, "sites_coords": [[2.07, 7.75, 16.41]]}
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[]
[]
[]
[]
[]
313,102
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.745592
[ 1, 1, 1 ]
{"shift": 0.391, "top": false, "sites_coords": [[3.38, 11.14, 18.82]]}
[]
[]
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[]
[]
[]
[]
[]
314,718
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.13641
[ 1, 2, 2 ]
{"shift": 0.072, "top": false, "sites_coords": [[1.5, 11.27, 38.64]]}
[]
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316,132
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.241775
[ 1, 0, 0 ]
{"shift": 0.25, "top": false, "sites_coords": [[8.22, 15.06, 16.79]]}
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317,058
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.03076
[ 0, 2, 1 ]
{"shift": 0.25, "top": true, "sites_coords": [[4.54, 16.8, 15.03]]}
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317,215
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.56643
[ 0, 1, 2 ]
{"shift": 0.078, "top": false, "sites_coords": [[10.59, 28.12, 22.99]]}
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[]
[]
[]
[]
[]
318,847
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.582457
[ 1, 1, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[9.02, 6.5, 18.14]]}
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[]
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320,851
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.138218
[ 2, -1, 2 ]
{"shift": 0.418, "top": true, "sites_coords": [[3.33, 23.66, 24.35]]}
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[]
[]
[]
[]
[]
327,403
oc20-is2re_all_train_data
Hgas + star -> Hstar
-3.148864
[ 1, 0, -2 ]
{"shift": 0.243, "top": false, "sites_coords": [[3.57, 6.29, 17.85]]}
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331,054
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.628272
[ 2, 1, 1 ]
{"shift": 0.257, "top": false, "sites_coords": [[-1.17, 22.32, 20.73]]}
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333,355
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.274123
[ 0, 2, 1 ]
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[]
[]
[]
[]
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334,019
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.282782
[ 0, 1, 2 ]
{"shift": 0.081, "top": true, "sites_coords": [[10.48, 4.64, 17.55]]}
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[]
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335,332
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.427893
[ 0, 1, 2 ]
{"shift": 0.049, "top": true, "sites_coords": [[8.8, 11.03, 19.52]]}
[]
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[]
[]
[]
[]
[]
337,282
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.024797
[ 2, -1, 1 ]
{"shift": 0.057, "top": true, "sites_coords": [[-0.07, 1.28, 24.63]]}
[]
[]
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[]
[]
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345,694
oc20-is2re_all_train_data
Hgas + star -> Hstar
-1.605025
[ 1, 0, -1 ]
{"shift": 0.283, "top": true, "sites_coords": [[1.02, 12.57, 32.6]]}
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[]
[]
[]
[]
[]
345,737
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.425469
[ 0, 2, 1 ]
{"shift": 0.136, "top": true, "sites_coords": [[2.82, 11.74, 22.28]]}
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348,840
oc20-is2re_all_train_data
Hgas + star -> Hstar
-1.194193
[ 1, 0, -1 ]
{"shift": 0.124, "top": true, "sites_coords": [[10.02, 9.54, 25.06]]}
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349,902
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.961871
[ 1, 0, 0 ]
{"shift": 0.167, "top": true, "sites_coords": [[0.78, 3.95, 20.95]]}
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[]
[]
[]
[]
[]
353,398
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.329138
[ 1, 2, 1 ]
{"shift": 0.05, "top": false, "sites_coords": [[0.84, 1.04, 21.37]]}
[]
[]
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[]
[]
[]
[]
[]
355,127
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.68862
[ 2, 2, 1 ]
{"shift": 0.044, "top": true, "sites_coords": [[2.89, 7.52, 18.64]]}
[]
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355,289
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.021176
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[]
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[]
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355,961
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.226486
[ 1, 2, 1 ]
{"shift": 0.312, "top": true, "sites_coords": [[1.97, 3.66, 20.68]]}
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[]
[]
[]
[]
[]
356,944
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.813705
[ 2, 1, 1 ]
{"shift": 0.114, "top": false, "sites_coords": [[8.01, 8.62, 19.52]]}
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357,768
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.295282
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[]
[]
[]
[]
[]
358,214
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.923184
[ 1, 1, 2 ]
{"shift": 0.199, "top": true, "sites_coords": [[19.06, 4.58, 26.52]]}
[]
[]
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[]
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360,971
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.48
[ 1, 0, 1 ]
{"shift": 0.25, "top": true, "sites_coords": [[8.28, 8.41, 19.72]]}
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[]
[]
[]
[]
[]
361,610
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.080119
[ 1, 0, 1 ]
{"shift": 0.902, "top": false, "sites_coords": [[1.72, 6.76, 17.68]]}
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365,308
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.802775
[ 2, 1, 1 ]
{"shift": 0.333, "top": true, "sites_coords": [[8.54, 4.73, 21.87]]}
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366,425
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.266091
[ 1, 0, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[0.83, 6.14, 25.8]]}
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[]
[]
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369,514
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.317564
[ 1, 1, -1 ]
{"shift": 0.48, "top": true, "sites_coords": [[10.78, 1.15, 22.22]]}
[]
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[]
[]
[]
[]
[]
369,857
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.373163
[ 2, -1, 2 ]
{"shift": 0.0, "top": true, "sites_coords": [[4.21, 8.96, 24.72]]}
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370,435
oc20-is2re_all_train_data
Hgas + star -> Hstar
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[]
[]
[]
371,869
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.546353
[ 2, 1, -2 ]
{"shift": 0.037, "top": false, "sites_coords": [[4.98, 5.6, 20.71]]}
[]
[]
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[]
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373,482
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.667747
[ 2, -2, 1 ]
{"shift": 0.007, "top": false, "sites_coords": [[0.31, 5.62, 21.09]]}
[]
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[]
[]
[]
[]
[]
375,628
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.43989
[ 2, 1, -2 ]
{"shift": 0.216, "top": true, "sites_coords": [[5.93, 20.11, 21.92]]}
[]
[]
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[]
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380,197
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.549802
[ 0, 1, 0 ]
{"shift": 0.137, "top": true, "sites_coords": [[-0.41, 2.95, 18.75]]}
[]
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380,718
oc20-is2re_all_train_data
Hgas + star -> Hstar
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381,178
oc20-is2re_all_train_data
Hgas + star -> Hstar
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{"shift": 0.214, "top": true, "sites_coords": [[7.12, 8.87, 24.36]]}
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[]
[]
[]
[]
[]
382,691
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.318341
[ 1, 2, -1 ]
{"shift": 0.005, "top": false, "sites_coords": [[6.25, 2.39, 23.35]]}
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383,339
oc20-is2re_all_train_data
Hgas + star -> Hstar
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383,533
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.032355
[ 2, 1, 2 ]
{"shift": 0.1, "top": true, "sites_coords": [[5.53, 0.34, 24.49]]}
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[]
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386,042
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.312746
[ 1, 0, 0 ]
{"shift": 0.441, "top": true, "sites_coords": [[3.48, 10.34, 20.92]]}
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[]
[]
[]
[]
[]
386,519
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.789117
[ 1, 0, 0 ]
{"shift": 0.057, "top": false, "sites_coords": [[9.59, 6.79, 34.07]]}
[]
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387,222
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.854792
[ 2, 0, -1 ]
{"shift": 0.25, "top": true, "sites_coords": [[3.16, 5.36, 25.74]]}
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[]
[]
[]
[]
[]
387,855
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.443115
[ 2, 1, 1 ]
{"shift": 0.098, "top": false, "sites_coords": [[5.21, 8.29, 25.19]]}
[]
[]
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[]
[]
[]
[]
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390,532
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.788427
[ 1, 0, -1 ]
{"shift": 0.268, "top": false, "sites_coords": [[4.55, 13.3, 21.13]]}
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391,700
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.071379
[ 1, 2, -1 ]
{"shift": 0.024, "top": false, "sites_coords": [[5.45, 9.63, 19.42]]}
[]
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[]
[]
[]
[]
[]
392,527
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.509368
[ 2, -1, 2 ]
{"shift": 0.165, "top": true, "sites_coords": [[3.26, 2.77, 20.83]]}
[]
[]
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[]
[]
[]
[]
[]
397,661
oc20-is2re_all_train_data
Hgas + star -> Hstar
-1.769852
[ 1, 2, 1 ]
{"shift": 0.089, "top": false, "sites_coords": [[-2.79, 11.27, 20.33]]}
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[]
[]
[]
[]
[]
398,299
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.193277
[ 0, 2, 1 ]
{"shift": 0.25, "top": true, "sites_coords": [[7.56, 8.41, 22.22]]}
[]
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[]
[]
[]
[]
[]
399,419
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.869595
[ 1, 1, 0 ]
{"shift": 0.06, "top": true, "sites_coords": [[4.75, 10.0, 23.15]]}
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403,528
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.140325
[ 1, 2, -2 ]
{"shift": 0.047, "top": true, "sites_coords": [[34.17, 3.56, 19.3]]}
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407,791
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.214048
[ 1, 0, 1 ]
{"shift": 0.124, "top": false, "sites_coords": [[-1.46, 5.68, 26.8]]}
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409,830
oc20-is2re_all_train_data
Hgas + star -> Hstar
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[ 1, 2, 2 ]
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409,996
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.539352
[ 2, 2, -1 ]
{"shift": 0.228, "top": false, "sites_coords": [[5.44, 7.54, 17.24]]}
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411,283
oc20-is2re_all_train_data
Hgas + star -> Hstar
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412,874
oc20-is2re_all_train_data
Hgas + star -> Hstar
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418,983
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.791007
[ 1, 0, -1 ]
{"shift": 0.039, "top": false, "sites_coords": [[3.86, 9.71, 24.39]]}
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[]
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[]
[]
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421,971
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.190764
[ 1, 1, 1 ]
{"shift": 0.161, "top": true, "sites_coords": [[12.14, 10.48, 18.51]]}
[]
[]
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[]
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422,268
oc20-is2re_all_train_data
Hgas + star -> Hstar
-1.485507
[ 1, 0, 1 ]
{"shift": 0.065, "top": false, "sites_coords": [[3.21, 11.67, 15.04]]}
[]
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[]
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[]
[]
[]
423,751
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.483602
[ 2, 1, 0 ]
{"shift": 0.132, "top": true, "sites_coords": [[5.43, 4.67, 27.23]]}
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426,066
oc20-is2re_all_train_data
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[]
[]
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427,805
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.087052
[ 1, 1, 1 ]
{"shift": 0.1, "top": true, "sites_coords": [[7.71, 1.99, 19.23]]}
[]
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433,868
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.580172
[ 0, 0, 1 ]
{"shift": 0.125, "top": false, "sites_coords": [[1.45, 5.81, 20.46]]}
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[]
[]
[]
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[]
434,194
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.520842
[ 1, 0, 2 ]
{"shift": 0.077, "top": true, "sites_coords": [[1.66, 11.93, 19.76]]}
[]
[]
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[]
[]
[]
[]
[]
436,045
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.743607
[ 1, 0, 0 ]
{"shift": 0.285, "top": true, "sites_coords": [[0.84, 11.46, 29.94]]}
[]
[]
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[]
[]
[]
[]
[]
436,733
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.862633
[ 1, 0, -2 ]
{"shift": 0.32, "top": false, "sites_coords": [[2.77, 2.72, 21.08]]}
[]
[]
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[]
[]
[]
[]
[]
437,553
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.710894
[ 2, 1, 0 ]
{"shift": 0.018, "top": false, "sites_coords": [[0.94, 4.13, 20.99]]}
[]
[]
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[]
[]
[]
[]
[]
437,818
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.58688
[ 0, 1, 0 ]
{"shift": 0.173, "top": false, "sites_coords": [[0.0, 2.77, 24.45]]}
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[]
[]
[]
[]
[]
441,060
oc20-is2re_all_train_data
Hgas + star -> Hstar
3.254265
[ 2, 0, -1 ]
{"shift": 0.06, "top": true, "sites_coords": [[14.01, 10.26, 24.72]]}
[]
[]
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[]
[]
[]
[]
[]
441,540
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.734104
[ 1, 1, 2 ]
{"shift": 0.025, "top": true, "sites_coords": [[12.03, 1.95, 20.84]]}
[]
[]
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442,109
oc20-is2re_all_train_data
Hgas + star -> Hstar
-4.058812
[ 1, 0, 0 ]
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[]
[]
[]
[]
[]
442,150
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.989869
[ 1, 0, 1 ]
{"shift": 0.122, "top": true, "sites_coords": [[0.0, 2.86, 22.03]]}
[]
[]
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[ -3.477 ]
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[]
[]
[]
[]
[]
444,401
oc20-is2re_all_train_data
Hgas + star -> Hstar
-2.623812
[ 1, 0, -2 ]
{"shift": 0.045, "top": true, "sites_coords": [[9.07, 0.51, 23.99]]}
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[]
[]
[]
[]
[]
444,609
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.688624
[ 2, 2, 1 ]
{"shift": 0.132, "top": false, "sites_coords": [[10.61, 1.44, 19.83]]}
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[]
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451,153
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.729812
[ 2, 1, 0 ]
{"shift": 0.168, "top": true, "sites_coords": [[3.06, 0.82, 20.79]]}
[]
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[]
[]
[]
[]
[]
452,214
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.997396
[ 1, 0, -1 ]
{"shift": 0.034, "top": true, "sites_coords": [[-0.59, 19.74, 25.01]]}
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[]
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452,325
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.403208
[ 2, 2, 1 ]
{"shift": 0.25, "top": true, "sites_coords": [[7.07, 6.35, 18.28]]}
[]
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[]
[]
[]
[]
[]
452,427
oc20-is2re_all_train_data
Hgas + star -> Hstar
2.081621
[ 1, 2, 1 ]
{"shift": 0.066, "top": false, "sites_coords": [[-13.62, 4.44, 24.84]]}
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453,513
oc20-is2re_all_train_data
Hgas + star -> Hstar
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457,069
oc20-is2re_all_train_data
Hgas + star -> Hstar
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[ 1, 2, 1 ]
{"shift": 0.025, "top": true, "sites_coords": [[6.01, 5.79, 19.21]]}
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[]
[]
[]
[]
[]
458,243
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.477435
[ 1, 0, 2 ]
{"shift": 0.167, "top": true, "sites_coords": [[7.35, 10.37, 25.59]]}
[]
[]
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[]
[]
[]
[]
[]
458,282
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.06036
[ 2, 1, 1 ]
{"shift": 0.039, "top": false, "sites_coords": [[1.55, 9.6, 23.72]]}
[]
[]
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[]
[]
[]
[]
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458,430
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.375085
[ 1, 1, 0 ]
{"shift": 0.075, "top": false, "sites_coords": [[4.92, 11.61, 19.45]]}
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[]
[]
[]
[]
[]
459,321
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.866429
[ 2, 1, 2 ]
{"shift": 0.056, "top": true, "sites_coords": [[11.13, 26.62, 17.99]]}
[]
[]
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[]
[]
[]
[]
[]
459,856
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.044274
[ 1, 1, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[10.85, 6.37, 18.7]]}
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460,241
oc20-is2re_all_train_data
Hgas + star -> Hstar
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460,596
oc20-is2re_all_train_data
Hgas + star -> Hstar
-1.554761
[ 0, 1, 1 ]
{"shift": 0.113, "top": false, "sites_coords": [[0.0, 8.88, 19.77]]}
[]
[]
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[ -3.477 ]
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[]
[]
[]
[]
[]
464,179
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.76232
[ 0, 1, 1 ]
{"shift": 0.142, "top": true, "sites_coords": [[2.43, 5.22, 20.1]]}
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