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
10,443,600
6,149,053
C4B8
12
-84.792569
3.930764
10,443,601
6,149,053
C4B8
12
-84.639095
4.084239
10,443,602
6,149,053
C4B8
12
-84.49546
4.227874
10,443,603
6,149,053
C4B8
12
-84.357105
4.366229
10,443,604
6,149,053
C4B8
12
-84.207134
4.516199
10,443,605
6,149,053
C4B8
12
-83.917526
4.805807
10,443,606
6,149,053
C4B8
12
-83.607646
5.115688
10,443,607
6,149,053
C4B8
12
-83.02417
5.699164
10,443,608
6,149,053
C4B8
12
-82.889245
5.834089
10,443,609
6,149,053
C4B8
12
-79.369558
9.353775
10,443,610
6,149,073
C4B8
12
-85.515381
3.207953
10,443,611
6,149,073
C4B8
12
-85.382186
3.341147
10,443,612
6,149,073
C4B8
12
-85.212568
3.510766
10,443,613
6,149,073
C4B8
12
-85.068985
3.654349
10,443,614
6,149,073
C4B8
12
-84.944872
3.778462
10,443,615
6,149,073
C4B8
12
-84.809103
3.91423
10,443,616
6,149,073
C4B8
12
-84.679158
4.044176
10,443,617
6,149,073
C4B8
12
-84.548947
4.174387
10,443,618
6,149,073
C4B8
12
-84.378024
4.345309
10,443,619
6,149,073
C4B8
12
-84.085879
4.637454
10,443,620
6,149,073
C4B8
12
-83.27737
5.445964
10,443,621
6,149,073
C4B8
12
-79.262314
9.46102
10,443,622
6,149,627
C4B8
12
-84.195687
4.527647
10,443,623
6,149,627
C4B8
12
-84.00123
4.722104
10,443,624
6,149,627
C4B8
12
-83.866541
4.856793
10,443,625
6,149,627
C4B8
12
-83.634734
5.0886
10,443,626
6,149,627
C4B8
12
-83.408724
5.31461
10,443,627
6,149,627
C4B8
12
-83.160323
5.56301
10,443,628
6,149,627
C4B8
12
-82.925006
5.798327
10,443,629
6,149,627
C4B8
12
-82.792499
5.930835
10,443,630
6,149,627
C4B8
12
-82.589855
6.133479
10,443,631
6,149,627
C4B8
12
-82.41216
6.311173
10,443,632
6,149,627
C4B8
12
-82.249192
6.474141
10,443,633
6,149,627
C4B8
12
-81.744737
6.978597
10,443,634
6,149,627
C4B8
12
-81.550384
7.17295
10,443,635
6,149,627
C4B8
12
-78.943595
9.779738
10,443,636
6,149,086
C4B8
12
-86.267581
2.455753
10,443,637
6,149,086
C4B8
12
-86.131122
2.592212
10,443,638
6,149,086
C4B8
12
-86.003024
2.72031
10,443,639
6,149,086
C4B8
12
-85.860296
2.863038
10,443,640
6,149,086
C4B8
12
-85.689503
3.033831
10,443,641
6,149,086
C4B8
12
-85.546007
3.177327
10,443,642
6,149,086
C4B8
12
-85.357697
3.365637
10,443,643
6,149,086
C4B8
12
-85.535973
3.18736
10,443,644
6,149,086
C4B8
12
-85.379865
3.343468
10,443,645
6,149,086
C4B8
12
-85.243406
3.479928
10,443,646
6,149,086
C4B8
12
-85.099507
3.623826
10,443,647
6,149,086
C4B8
12
-84.950505
3.772829
10,443,648
6,149,086
C4B8
12
-84.827166
3.896168
10,443,649
6,149,086
C4B8
12
-84.694555
4.028778
10,443,650
6,149,086
C4B8
12
-84.557829
4.165505
10,443,651
6,149,086
C4B8
12
-84.423212
4.300122
10,443,652
6,149,086
C4B8
12
-84.140045
4.583289
10,443,653
6,149,086
C4B8
12
-83.477623
5.245711
10,443,654
6,149,086
C4B8
12
-79.537272
9.186062
10,443,655
6,149,094
C4B8
12
-85.256144
3.46719
10,443,656
6,149,094
C4B8
12
-85.129337
3.593997
10,443,657
6,149,094
C4B8
12
-84.956416
3.766918
10,443,658
6,149,094
C4B8
12
-84.812216
3.911118
10,443,659
6,149,094
C4B8
12
-84.634767
4.088567
10,443,660
6,149,094
C4B8
12
-84.505906
4.217427
10,443,661
6,149,094
C4B8
12
-84.221234
4.5021
10,443,662
6,149,094
C4B8
12
-83.967155
4.756178
10,443,663
6,149,094
C4B8
12
-83.361582
5.361752
10,443,664
6,149,094
C4B8
12
-82.748879
5.974455
10,443,665
6,149,094
C4B8
12
-82.60421
6.119124
10,443,666
6,149,094
C4B8
12
-79.149026
9.574308
10,443,667
6,149,098
C4B8
12
-84.804895
3.918439
10,443,668
6,149,098
C4B8
12
-84.628503
4.094831
10,443,669
6,149,098
C4B8
12
-84.493208
4.230126
10,443,670
6,149,098
C4B8
12
-84.28707
4.436264
10,443,671
6,149,098
C4B8
12
-84.093337
4.629997
10,443,672
6,149,098
C4B8
12
-83.943236
4.780098
10,443,673
6,149,098
C4B8
12
-83.704873
5.01846
10,443,674
6,149,098
C4B8
12
-83.576786
5.146548
10,443,675
6,149,098
C4B8
12
-83.443168
5.280166
10,443,676
6,149,098
C4B8
12
-83.243519
5.479815
10,443,677
6,149,098
C4B8
12
-83.030896
5.692437
10,443,678
6,149,098
C4B8
12
-82.256877
6.466456
10,443,679
6,149,098
C4B8
12
-78.838335
9.884999
10,443,680
6,149,102
C4B8
12
-86.065203
2.65813
10,443,681
6,149,102
C4B8
12
-85.933655
2.789679
10,443,682
6,149,102
C4B8
12
-85.784136
2.939198
10,443,683
6,149,102
C4B8
12
-85.615849
3.107485
10,443,684
6,149,102
C4B8
12
-85.459093
3.26424
10,443,685
6,149,102
C4B8
12
-85.269775
3.453559
10,443,686
6,149,102
C4B8
12
-85.143837
3.579497
10,443,687
6,149,102
C4B8
12
-84.882118
3.841216
10,443,688
6,149,102
C4B8
12
-84.715351
4.007983
10,443,689
6,149,102
C4B8
12
-84.380256
4.343077
10,443,690
6,149,102
C4B8
12
-84.251351
4.471983
10,443,691
6,149,102
C4B8
12
-83.782026
4.941307
10,443,692
6,149,102
C4B8
12
-79.500178
9.223156
10,443,693
6,149,103
C4B8
12
-85.251454
3.47188
10,443,694
6,149,103
C4B8
12
-85.128715
3.594619
10,443,695
6,149,103
C4B8
12
-85.004899
3.718435
10,443,696
6,149,103
C4B8
12
-84.863439
3.859895
10,443,697
6,149,103
C4B8
12
-84.643544
4.07979
10,443,698
6,149,103
C4B8
12
-84.510633
4.212701
10,443,699
6,149,103
C4B8
12
-84.212996
4.510337