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
10,443,800
6,149,312
C4B8
12
-75.479904
13.24343
10,443,801
6,149,312
C4B8
12
-75.183253
13.54008
10,443,802
6,149,312
C4B8
12
-74.454346
14.268988
10,443,803
6,149,314
C4B8
12
-83.772629
4.950704
10,443,804
6,149,314
C4B8
12
-83.178629
5.544704
10,443,805
6,149,314
C4B8
12
-83.018526
5.704808
10,443,806
6,149,314
C4B8
12
-82.843404
5.87993
10,443,807
6,149,314
C4B8
12
-82.686762
6.036571
10,443,808
6,149,314
C4B8
12
-82.408466
6.314868
10,443,809
6,149,314
C4B8
12
-82.150704
6.57263
10,443,810
6,149,314
C4B8
12
-81.828253
6.895081
10,443,811
6,149,314
C4B8
12
-81.457025
7.266309
10,443,812
6,149,314
C4B8
12
-81.085796
7.637537
10,443,813
6,149,314
C4B8
12
-80.76509
7.958243
10,443,814
6,149,314
C4B8
12
-80.195393
8.527941
10,443,815
6,149,314
C4B8
12
-80.737899
7.985435
10,443,816
6,149,314
C4B8
12
-80.345273
8.378061
10,443,817
6,149,314
C4B8
12
-80.132163
8.59117
10,443,818
6,149,314
C4B8
12
-79.912513
8.810821
10,443,819
6,149,314
C4B8
12
-79.655339
9.067995
10,443,820
6,149,314
C4B8
12
-79.245469
9.477864
10,443,821
6,149,314
C4B8
12
-78.949667
9.773666
10,443,822
6,149,314
C4B8
12
-78.604928
10.118406
10,443,823
6,149,314
C4B8
12
-78.250789
10.472545
10,443,824
6,149,314
C4B8
12
-77.96014
10.763194
10,443,825
6,149,314
C4B8
12
-77.695728
11.027606
10,443,826
6,149,314
C4B8
12
-77.526577
11.196757
10,443,827
6,149,314
C4B8
12
-77.159598
11.563736
10,443,828
6,149,314
C4B8
12
-76.912456
11.810878
10,443,829
6,149,314
C4B8
12
-76.611133
12.112201
10,443,830
6,149,314
C4B8
12
-76.42574
12.297593
10,443,831
6,149,314
C4B8
12
-76.173798
12.549536
10,443,832
6,149,314
C4B8
12
-75.911426
12.811908
10,443,833
6,149,314
C4B8
12
-75.783526
12.939808
10,443,834
6,149,314
C4B8
12
-75.493032
13.230302
10,443,835
6,149,314
C4B8
12
-75.179691
13.543643
10,443,836
6,149,314
C4B8
12
-74.911653
13.811681
10,443,837
6,149,314
C4B8
12
-74.2515
14.471833
10,443,838
6,149,324
C4B8
12
-87.180236
1.543098
10,443,839
6,149,324
C4B8
12
-87.042265
1.681069
10,443,840
6,149,324
C4B8
12
-86.822947
1.900386
10,443,841
6,149,324
C4B8
12
-86.621163
2.102171
10,443,842
6,149,324
C4B8
12
-86.498667
2.224667
10,443,843
6,149,324
C4B8
12
-86.373391
2.349943
10,443,844
6,149,324
C4B8
12
-86.245224
2.47811
10,443,845
6,149,324
C4B8
12
-86.119372
2.603961
10,443,846
6,149,324
C4B8
12
-85.994263
2.729071
10,443,847
6,149,324
C4B8
12
-85.869721
2.853613
10,443,848
6,149,324
C4B8
12
-85.73485
2.988484
10,443,849
6,149,324
C4B8
12
-85.535624
3.18771
10,443,850
6,149,324
C4B8
12
-85.375046
3.348288
10,443,851
6,149,324
C4B8
12
-85.201533
3.521801
10,443,852
6,149,324
C4B8
12
-85.056256
3.667078
10,443,853
6,149,324
C4B8
12
-84.886655
3.836679
10,443,854
6,149,324
C4B8
12
-84.420396
4.302938
10,443,855
6,149,324
C4B8
12
-84.858737
3.864597
10,443,856
6,149,324
C4B8
12
-84.601982
4.121352
10,443,857
6,149,324
C4B8
12
-84.4641
4.259234
10,443,858
6,149,324
C4B8
12
-84.196487
4.526847
10,443,859
6,149,324
C4B8
12
-84.040114
4.68322
10,443,860
6,149,324
C4B8
12
-83.874988
4.848346
10,443,861
6,149,324
C4B8
12
-83.740964
4.98237
10,443,862
6,149,324
C4B8
12
-83.590495
5.132839
10,443,863
6,149,324
C4B8
12
-83.447728
5.275606
10,443,864
6,149,324
C4B8
12
-83.300905
5.422428
10,443,865
6,149,324
C4B8
12
-83.082108
5.641226
10,443,866
6,149,324
C4B8
12
-83.225465
5.497868
10,443,867
6,149,324
C4B8
12
-83.101168
5.622166
10,443,868
6,149,324
C4B8
12
-82.940903
5.782431
10,443,869
6,149,324
C4B8
12
-82.787465
5.935869
10,443,870
6,149,324
C4B8
12
-82.615361
6.107973
10,443,871
6,149,324
C4B8
12
-82.372829
6.350505
10,443,872
6,149,324
C4B8
12
-82.127048
6.596286
10,443,873
6,149,324
C4B8
12
-81.860132
6.863202
10,443,874
6,149,324
C4B8
12
-82.011751
6.711583
10,443,875
6,149,324
C4B8
12
-81.704284
7.01905
10,443,876
6,149,324
C4B8
12
-81.579704
7.14363
10,443,877
6,149,324
C4B8
12
-81.432857
7.290477
10,443,878
6,149,324
C4B8
12
-81.558904
7.16443
10,443,879
6,149,324
C4B8
12
-81.408252
7.315082
10,443,880
6,149,324
C4B8
12
-81.264103
7.459231
10,443,881
6,149,324
C4B8
12
-81.104964
7.61837
10,443,882
6,149,324
C4B8
12
-80.853977
7.869357
10,443,883
6,149,324
C4B8
12
-80.708314
8.01502
10,443,884
6,149,324
C4B8
12
-80.43082
8.292514
10,443,885
6,149,324
C4B8
12
-80.60772
8.115614
10,443,886
6,149,324
C4B8
12
-80.210807
8.512527
10,443,887
6,149,324
C4B8
12
-80.01891
8.704424
10,443,888
6,149,324
C4B8
12
-79.531795
9.191538
10,443,889
6,149,324
C4B8
12
-79.905445
8.817889
10,443,890
6,149,324
C4B8
12
-79.230945
9.492388
10,443,891
6,149,324
C4B8
12
-78.644023
10.07931
10,443,892
6,149,324
C4B8
12
-78.283375
10.439959
10,443,893
6,149,324
C4B8
12
-78.085637
10.637696
10,443,894
6,149,324
C4B8
12
-77.930119
10.793214
10,443,895
6,149,324
C4B8
12
-75.443278
13.280055
10,443,896
6,149,324
C4B8
12
-77.914673
10.80866
10,443,897
6,149,324
C4B8
12
-77.179073
11.544261
10,443,898
6,149,324
C4B8
12
-76.774605
11.948729
10,443,899
6,149,324
C4B8
12
-76.620406
12.102928