sid
int64
0
10.4M
source_alex_id
int64
1,000k
11.7M
formula
stringlengths
1
21
natoms
int64
1
236
energy_total_eV
float64
-15,761.64
-0
energy_linref_eV
float64
-15,686.61
569
10,444,300
6,150,148
C4B8
12
-85.71696
3.006374
10,444,301
6,150,148
C4B8
12
-85.586985
3.136349
10,444,302
6,150,148
C4B8
12
-85.378218
3.345116
10,444,303
6,150,148
C4B8
12
-85.185607
3.537727
10,444,304
6,150,148
C4B8
12
-85.012738
3.710596
10,444,305
6,150,148
C4B8
12
-84.616159
4.107174
10,444,306
6,150,148
C4B8
12
-84.985931
3.737402
10,444,307
6,150,148
C4B8
12
-84.709124
4.01421
10,444,308
6,150,148
C4B8
12
-84.585803
4.13753
10,444,309
6,150,148
C4B8
12
-84.448142
4.275192
10,444,310
6,150,148
C4B8
12
-84.306567
4.416767
10,444,311
6,150,148
C4B8
12
-84.168799
4.554535
10,444,312
6,150,148
C4B8
12
-84.001986
4.721347
10,444,313
6,150,148
C4B8
12
-83.786968
4.936365
10,444,314
6,150,148
C4B8
12
-83.158477
5.564857
10,444,315
6,150,148
C4B8
12
-82.980698
5.742636
10,444,316
6,150,148
C4B8
12
-80.007066
8.716267
10,444,317
6,150,154
C4B8
12
-85.880017
2.843317
10,444,318
6,150,154
C4B8
12
-85.717006
3.006328
10,444,319
6,150,154
C4B8
12
-85.468105
3.255229
10,444,320
6,150,154
C4B8
12
-85.279447
3.443887
10,444,321
6,150,154
C4B8
12
-85.144448
3.578886
10,444,322
6,150,154
C4B8
12
-84.929062
3.794272
10,444,323
6,150,154
C4B8
12
-84.805314
3.91802
10,444,324
6,150,154
C4B8
12
-84.630601
4.092733
10,444,325
6,150,154
C4B8
12
-84.186296
4.537037
10,444,326
6,150,154
C4B8
12
-83.067876
5.655458
10,444,327
6,150,154
C4B8
12
-79.371067
9.352266
10,444,328
6,150,160
C4B8
12
-86.009036
2.714298
10,444,329
6,150,160
C4B8
12
-85.877832
2.845501
10,444,330
6,150,160
C4B8
12
-85.750749
2.972584
10,444,331
6,150,160
C4B8
12
-85.390445
3.332889
10,444,332
6,150,160
C4B8
12
-85.656247
3.067087
10,444,333
6,150,160
C4B8
12
-85.533473
3.18986
10,444,334
6,150,160
C4B8
12
-85.412469
3.310864
10,444,335
6,150,160
C4B8
12
-85.267229
3.456105
10,444,336
6,150,160
C4B8
12
-85.109103
3.614231
10,444,337
6,150,160
C4B8
12
-84.975224
3.748109
10,444,338
6,150,160
C4B8
12
-84.222953
4.50038
10,444,339
6,150,160
C4B8
12
-79.936825
8.786508
10,444,340
6,150,168
C4B8
12
-85.185744
3.537589
10,444,341
6,150,168
C4B8
12
-85.060152
3.663181
10,444,342
6,150,168
C4B8
12
-84.86417
3.859164
10,444,343
6,150,168
C4B8
12
-84.705666
4.017667
10,444,344
6,150,168
C4B8
12
-84.568853
4.15448
10,444,345
6,150,168
C4B8
12
-84.446683
4.27665
10,444,346
6,150,168
C4B8
12
-84.320292
4.403042
10,444,347
6,150,168
C4B8
12
-84.141742
4.581592
10,444,348
6,150,168
C4B8
12
-83.813382
4.909951
10,444,349
6,150,168
C4B8
12
-83.332653
5.390681
10,444,350
6,150,168
C4B8
12
-82.449826
6.273508
10,444,351
6,150,168
C4B8
12
-78.883359
9.839974
10,444,352
6,150,176
C4B8
12
-85.052676
3.670658
10,444,353
6,150,176
C4B8
12
-84.932418
3.790916
10,444,354
6,150,176
C4B8
12
-84.811177
3.912157
10,444,355
6,150,176
C4B8
12
-84.603112
4.120221
10,444,356
6,150,176
C4B8
12
-84.187047
4.536287
10,444,357
6,150,176
C4B8
12
-83.291424
5.43191
10,444,358
6,150,176
C4B8
12
-79.249597
9.473737
10,444,359
6,150,180
C4B8
12
-86.112487
2.610847
10,444,360
6,150,180
C4B8
12
-85.983177
2.740157
10,444,361
6,150,180
C4B8
12
-85.852806
2.870528
10,444,362
6,150,180
C4B8
12
-85.727905
2.995429
10,444,363
6,150,180
C4B8
12
-85.599129
3.124205
10,444,364
6,150,180
C4B8
12
-85.450986
3.272348
10,444,365
6,150,180
C4B8
12
-85.323827
3.399507
10,444,366
6,150,180
C4B8
12
-85.198944
3.52439
10,444,367
6,150,180
C4B8
12
-85.064643
3.658691
10,444,368
6,150,180
C4B8
12
-84.942038
3.781296
10,444,369
6,150,180
C4B8
12
-84.805397
3.917936
10,444,370
6,150,180
C4B8
12
-84.681689
4.041645
10,444,371
6,150,180
C4B8
12
-84.559246
4.164087
10,444,372
6,150,180
C4B8
12
-84.394389
4.328944
10,444,373
6,150,180
C4B8
12
-84.151038
4.572296
10,444,374
6,150,180
C4B8
12
-83.935052
4.788281
10,444,375
6,150,180
C4B8
12
-83.773408
4.949925
10,444,376
6,150,180
C4B8
12
-83.637958
5.085376
10,444,377
6,150,180
C4B8
12
-83.161205
5.562129
10,444,378
6,150,180
C4B8
12
-83.017467
5.705866
10,444,379
6,150,180
C4B8
12
-79.485127
9.238207
10,444,380
6,150,189
C4B8
12
-85.267547
3.455786
10,444,381
6,150,189
C4B8
12
-85.136832
3.586502
10,444,382
6,150,189
C4B8
12
-84.959251
3.764083
10,444,383
6,150,189
C4B8
12
-84.798051
3.925282
10,444,384
6,150,189
C4B8
12
-84.600206
4.123127
10,444,385
6,150,189
C4B8
12
-84.399307
4.324027
10,444,386
6,150,189
C4B8
12
-84.210646
4.512688
10,444,387
6,150,189
C4B8
12
-83.730055
4.993279
10,444,388
6,150,189
C4B8
12
-79.644447
9.078886
10,444,389
6,147,838
C2B10
12
-80.588615
5.712677
10,444,390
6,147,838
C2B10
12
-80.461493
5.839799
10,444,391
6,147,838
C2B10
12
-80.262458
6.038834
10,444,392
6,147,838
C2B10
12
-80.077916
6.223375
10,444,393
6,147,838
C2B10
12
-79.677843
6.623449
10,444,394
6,147,838
C2B10
12
-79.299817
7.001475
10,444,395
6,147,838
C2B10
12
-79.109338
7.191954
10,444,396
6,147,838
C2B10
12
-78.810059
7.491233
10,444,397
6,147,838
C2B10
12
-78.514408
7.786884
10,444,398
6,147,838
C2B10
12
-78.338016
7.963276
10,444,399
6,147,838
C2B10
12
-78.146942
8.15435