name
stringlengths 9
12
| formula
stringlengths 1
21
⌀ | spacegroup
int64 -1
230
| nelements
int64 1
7
| nsites
int64 1
368
| energy_per_atom
float64 -14.3
1.6
| formation_energy_per_atom
float64 -4.57
4.97
| band_gap
float64 0
18.5
| volume_per_atom
float64 2.73
204
| magnetization_per_atom
float64 0
6.05
| atomic_volume_per_atom
float64 0.12
111
| volume_deviation
float64 -2.79
0.99
|
|---|---|---|---|---|---|---|---|---|---|---|---|
oqmd-823191
|
ZrZnNiMo
| 216
| 4
| 4
| -6.399036
| 0.157939
| 0
| 16.014199
| 0.452473
| 22.799641
| -0.423714
|
oqmd-362450
|
DySc2Ir
| 225
| 3
| 4
| -6.795189
| -0.266899
| 0
| 19.931045
| 0.212367
| 31.566053
| -0.583763
|
oqmd-758369
|
YZr
| 59
| 2
| 16
| -7.445319
| 0.060478
| 0
| 27.308156
| 0.002801
| 38.264481
| -0.401211
|
oqmd-516941
|
CrMoAu2
| 225
| 3
| 4
| -6.218335
| 0.5042
| 0
| 15.436073
| 0.715628
| 23.006243
| -0.490421
|
oqmd-344596
|
Ge3O
| 221
| 2
| 4
| -4.382844
| 0.21575
| 0
| 15.868661
| 0
| 6.251735
| 0.606033
|
oqmd-805834
|
ZrZnFeRe
| 216
| 4
| 4
| -7.413713
| 0.222266
| 0
| 15.619336
| 0.701928
| 23.086718
| -0.478086
|
oqmd-845994
|
PrFeTe
| 216
| 3
| 3
| -5.356142
| 0.05204
| 0
| 27.678924
| 0.942082
| 28.939662
| -0.045549
|
oqmd-483187
|
RbHoZn2
| 225
| 3
| 4
| -1.730568
| 0.287412
| 0
| 27.644005
| 0
| 31.097134
| -0.124914
|
oqmd-357182
|
K2Y2O5
| 123
| 3
| 9
| -6.634345
| -2.441155
| 0
| 18.367548
| 0.222271
| 22.483113
| -0.224067
|
oqmd-1102878
|
LaSiHO4
| 62
| 4
| 28
| -7.452881
| -2.905146
| 4.952
| 11.570681
| 0.000011
| 5.609239
| 0.51522
|
oqmd-741796
|
Ta2SiW
| 216
| 3
| 4
| -10.449187
| 0.073353
| 0
| 16.242865
| 0.000662
| 25.715704
| -0.5832
|
oqmd-386349
|
LiCr2Os
| 225
| 3
| 4
| -7.792317
| 0.242553
| 0
| 12.591938
| 0.758825
| 21.088129
| -0.674733
|
oqmd-1227736
|
TiTe
| 186
| 2
| 4
| -5.593561
| -0.173611
| 0
| 32.178049
| 1.000555
| 15.315564
| 0.524037
|
oqmd-454988
|
CeIn2Ru
| 225
| 3
| 4
| -4.929149
| -0.07439
| 0
| 22.093189
| 0
| 20.487592
| 0.072674
|
oqmd-751507
|
MgAg
| 38
| 2
| 10
| -2.345705
| -0.16356
| 0
| 18.467675
| 0
| 15.79331
| 0.144813
|
oqmd-538838
|
BiRuW2
| 225
| 3
| 4
| -8.820097
| 0.970236
| 0
| 17.485763
| 0.000047
| 24.024883
| -0.373968
|
oqmd-1033693
|
NaZrCoSi
| 216
| 4
| 4
| -5.6522
| -0.086991
| 1.481
| 14.956848
| 0.000138
| 21.446873
| -0.433917
|
oqmd-826595
|
RbPaO3
| 167
| 3
| 10
| -6.964221
| -2.158474
| 2.672
| 20.221141
| 0.000075
| 20.754116
| -0.026357
|
oqmd-740818
|
HfHg2As
| 216
| 3
| 4
| -3.674757
| 0.156547
| 0
| 21.102247
| 0.000759
| 21.447525
| -0.016362
|
oqmd-416955
|
Ba2LaEu
| 225
| 3
| 4
| -2.508778
| 0.158738
| 0
| 49.862367
| 0
| 54.59022
| -0.094818
|
oqmd-354506
|
MnVO3
| 221
| 3
| 5
| -6.875723
| -1.521099
| 0
| 10.509347
| 1.199888
| 7.963115
| 0.242283
|
oqmd-457005
|
Ho2CoIr
| 225
| 3
| 4
| -6.810979
| -0.53646
| 0
| 19.097562
| 0.000606
| 21.009462
| -0.100112
|
oqmd-947166
|
MnOsAu
| 216
| 3
| 3
| -6.772055
| 1.067839
| 0
| 18.600006
| 0.79669
| 22.023165
| -0.184041
|
oqmd-702931
|
ScMnNiSb
| 216
| 4
| 4
| -6.432058
| -0.172195
| 0
| 16.829423
| 0.898573
| 16.821523
| 0.000469
|
oqmd-324026
|
Yb3B
| 194
| 2
| 8
| -2.421292
| 0.382782
| 0
| 29.857375
| 0
| 35.061899
| -0.174313
|
oqmd-47312
|
ZnS
| 156
| 2
| 36
| -3.507581
| -0.955126
| 2.174
| 19.947726
| 0
| 7.424128
| 0.627821
|
oqmd-992747
|
MgTiFe
| 216
| 3
| 3
| -5.025433
| 0.824057
| 0
| 17.543068
| 0.004921
| 17.169596
| 0.021289
|
oqmd-413661
|
ErCo2Re
| 225
| 3
| 4
| -7.600266
| 0.191057
| 0
| 14.712735
| 0.994961
| 26.401383
| -0.794458
|
oqmd-1114774
|
YNiPt2
| 216
| 3
| 4
| -6.57885
| -0.54321
| 0
| 16.956402
| 0.001411
| 25.055817
| -0.477661
|
oqmd-458259
|
LaTbIr2
| 225
| 3
| 4
| -7.466387
| -0.483128
| 0
| 21.74492
| 0
| 31.907586
| -0.467358
|
oqmd-546031
|
PrSnBi2
| 225
| 3
| 4
| -4.483429
| -0.291738
| 0
| 29.944133
| 0
| 25.097411
| 0.161859
|
oqmd-319771
|
Ho3Zn
| 194
| 2
| 8
| -3.805986
| -0.056884
| 0
| 25.806343
| 0
| 19.835401
| 0.231375
|
oqmd-564549
|
ScNbTe
| 216
| 3
| 3
| -6.026608
| 0.494766
| 0
| 24.906953
| 0.821578
| 22.134633
| 0.111307
|
oqmd-758673
|
BaZn
| 59
| 2
| 16
| -1.604777
| -0.01
| 0
| 34.980773
| 0
| 39.914071
| -0.141029
|
oqmd-859627
|
NbCoPb
| 216
| 3
| 3
| -6.924112
| 0.038368
| 1.124
| 18.496197
| 0.002629
| 20.841275
| -0.126787
|
oqmd-905855
|
LuRuAu
| 216
| 3
| 3
| -5.423662
| 0.240662
| 0
| 21.452975
| 0.013023
| 29.497585
| -0.374988
|
oqmd-809916
|
ScMnInPd
| 216
| 4
| 4
| -6.176918
| -0.363936
| 0
| 17.8645
| 0.967574
| 19.923991
| -0.115284
|
oqmd-564318
|
ScVCu
| 216
| 3
| 3
| -5.428899
| 0.899537
| 0
| 20.547084
| 1.48968
| 19.936324
| 0.029725
|
oqmd-516774
|
CeYAu2
| 225
| 3
| 4
| -5.203108
| -0.75931
| 0
| 24.07256
| 0
| 27.641618
| -0.148263
|
oqmd-563078
|
AcScTi2
| 225
| 3
| 4
| -6.076434
| 0.381188
| 0
| 23.57576
| 0.597774
| 25.706533
| -0.09038
|
oqmd-877799
|
CaTbMo
| 216
| 3
| 3
| -4.311944
| 1.725942
| 0
| 30.249001
| 0.83064
| 35.675939
| -0.179409
|
oqmd-497988
|
RbBPb2
| 225
| 3
| 4
| -2.677396
| 1.084847
| 0
| 27.849142
| 0
| 27.82682
| 0.000802
|
oqmd-450490
|
PtRh2Pb
| 225
| 3
| 4
| -6.019236
| 0.055397
| 0
| 16.443623
| 0
| 20.475781
| -0.245211
|
oqmd-545212
|
Sr2NbSb
| 225
| 3
| 4
| -4.10916
| 0.285165
| 0
| 31.826722
| 1.020779
| 32.590827
| -0.024008
|
oqmd-405544
|
CaPmCu2
| 225
| 3
| 4
| -3.66911
| -0.130367
| 0
| 21.447589
| 0
| 23.052755
| -0.074841
|
oqmd-899461
|
LiVPd
| 216
| 3
| 3
| -5.038156
| 0.299945
| 0
| 16.681005
| 0.646813
| 20.224154
| -0.212406
|
oqmd-1043946
|
ScCoB2
| 216
| 3
| 4
| -6.153769
| 0.539698
| 0
| 10.045774
| 0.035328
| 11.580244
| -0.152748
|
oqmd-740482
|
SiHgAu2
| 216
| 3
| 4
| -2.730014
| 0.349351
| 0
| 19.085367
| 0
| 17.701712
| 0.072498
|
oqmd-304172
|
Ba3Yb
| 139
| 2
| 4
| -1.780479
| 0.04036
| 0
| 57.27905
| 0
| 62.33326
| -0.088238
|
oqmd-907336
|
PrLuFe
| 216
| 3
| 3
| -4.927967
| 0.940995
| 0
| 25.606974
| 0.599319
| 40.608858
| -0.585851
|
oqmd-21703
|
Rb2NaMnO4
| 11
| 4
| 16
| -5.264728
| -1.744865
| 1.879
| 17.124827
| 0.250093
| 25.496066
| -0.488836
|
oqmd-20869
|
Sc(Al2Fe)4
| 139
| 3
| 13
| -5.774589
| -0.426445
| 0
| 14.136202
| 0.387463
| 11.135552
| 0.212267
|
oqmd-541327
|
TmRe2Au
| 225
| 3
| 4
| -7.360669
| 0.786197
| 0
| 17.324789
| 0.000233
| 30.890669
| -0.783033
|
oqmd-851142
|
AcDyRu
| 216
| 3
| 3
| -5.109067
| 0.860765
| 0
| 28.221779
| 0.001648
| 34.776703
| -0.232265
|
oqmd-12912
|
Cs4IrO4
| 12
| 3
| 9
| -4.713327
| -1.339259
| 0.318
| 24.268313
| 0.333272
| 52.187083
| -1.150421
|
oqmd-773326
|
CoReGeAu
| 216
| 4
| 4
| -6.397544
| 0.453175
| 0
| 14.620072
| 0.407797
| 18.197811
| -0.244714
|
oqmd-524772
|
Cs2RbLi
| 225
| 3
| 4
| -1.008689
| 0.133545
| 0
| 72.892274
| 0
| 79.790455
| -0.094635
|
oqmd-567885
|
DyTcPt
| 216
| 3
| 3
| -6.970756
| 0.035248
| 0
| 22.266271
| 0.774262
| 32.848593
| -0.475262
|
oqmd-1215109
|
Tb
| 69
| 1
| 2
| -4.434522
| 0.853235
| 0
| 32.287551
| 0.000774
| 47.712938
| -0.47775
|
oqmd-1870
|
BaSi2
| 164
| 2
| 3
| -4.600062
| -0.342291
| 0
| 25.713168
| 0
| 26.430623
| -0.027902
|
oqmd-390551
|
Pr2YNb
| 225
| 3
| 4
| -6.147905
| 0.379082
| 0
| 28.395641
| 0.000145
| 49.667497
| -0.749124
|
oqmd-554768
|
TlCd2Ni
| 225
| 3
| 4
| -2.108107
| 0.323621
| 0
| 18.894158
| 0
| 16.180173
| 0.143641
|
oqmd-479363
|
CsTh2Au
| 225
| 3
| 4
| -4.273337
| 0.463529
| 0
| 28.870988
| 0.000036
| 45.443783
| -0.574029
|
oqmd-524106
|
Cs2CaPm
| 225
| 3
| 4
| -1.417788
| 0.690289
| 0
| 58.959479
| 0.605014
| 72.092947
| -0.222754
|
oqmd-388469
|
HfCr2Hg
| 225
| 3
| 4
| -6.855158
| 0.47765
| 0
| 16.508916
| 1.397945
| 24.24023
| -0.468311
|
oqmd-698753
|
ZnCrSiNi
| 216
| 4
| 4
| -5.55128
| -0.109783
| 0
| 12.23069
| 0.543078
| 12.684876
| -0.037135
|
oqmd-497088
|
Dy2NpB
| 225
| 3
| 4
| -6.215558
| 0.989754
| 0
| 21.682132
| 1.271007
| 31.125415
| -0.435533
|
oqmd-458554
|
PaIr2Pd
| 225
| 3
| 4
| -8.508524
| -0.41294
| 0
| 17.799313
| 0
| 23.376391
| -0.313331
|
oqmd-849823
|
AcSmNp
| 216
| 3
| 3
| -5.943222
| 1.310459
| 0
| 38.554827
| 2.01888
| 36.659624
| 0.049156
|
oqmd-298359
|
UAl3
| 139
| 2
| 4
| -5.550977
| 0.081415
| 0
| 19.139199
| 0.563919
| 10.774062
| 0.437068
|
oqmd-774414
|
CoGeWAu
| 216
| 4
| 4
| -6.329089
| 0.655977
| 0
| 15.315343
| 0.035473
| 18.767889
| -0.225431
|
oqmd-825502
|
LaBeO3
| 167
| 3
| 10
| -7.219889
| -2.767783
| 0
| 13.511687
| 0.200005
| 7.666809
| 0.432579
|
oqmd-404913
|
LiCaCu2
| 225
| 3
| 4
| -2.794221
| 0.032365
| 0
| 17.746675
| 0
| 18.908301
| -0.065456
|
oqmd-449312
|
NaTlMo2
| 225
| 3
| 4
| -5.026872
| 1.286826
| 0
| 18.59064
| 0.50265
| 25.523782
| -0.372937
|
oqmd-792790
|
TaMnCuPb
| 216
| 4
| 4
| -6.638918
| 0.435921
| 0
| 16.183515
| 0.307729
| 19.764985
| -0.221304
|
oqmd-811526
|
TaMnVIn
| 216
| 4
| 4
| -7.773621
| 0.361466
| 0
| 16.535469
| 0.537267
| 21.959636
| -0.328032
|
oqmd-517789
|
LiPrNp2
| 225
| 3
| 4
| -7.277884
| 0.860106
| 0
| 25.056608
| 2.524473
| 31.882386
| -0.272414
|
oqmd-445641
|
KLi2Pa
| 225
| 3
| 4
| -2.560648
| 1.035774
| 0
| 28.348993
| 0.792438
| 30.887964
| -0.089561
|
oqmd-757179
|
Mg3Zr4
| 176
| 2
| 14
| -5.4553
| 0.089877
| 0
| 22.313345
| 0.064739
| 26.397241
| -0.183025
|
oqmd-365026
|
AcTmPt2
| 225
| 3
| 4
| -6.196366
| -1.02323
| 0
| 23.140926
| 0
| 30.836186
| -0.332539
|
oqmd-861172
|
UPaCo
| 216
| 3
| 3
| -9.02349
| 0.269073
| 0
| 20.852931
| 0.504727
| 20.529516
| 0.015509
|
oqmd-563777
|
ScTcW
| 216
| 3
| 3
| -8.385893
| 1.497214
| 0
| 19.029025
| 0.229217
| 27.292828
| -0.434274
|
oqmd-372356
|
BaPmTl2
| 225
| 3
| 4
| -3.126093
| -0.279192
| 0
| 32.618122
| 0
| 33.93154
| -0.040267
|
oqmd-969370
|
TmTlW
| 216
| 3
| 3
| -5.545672
| 1.052545
| 0
| 26.393405
| 0.702524
| 30.615199
| -0.159956
|
oqmd-387361
|
Cr2GaBi
| 225
| 3
| 4
| -5.798694
| 0.723226
| 0
| 15.906473
| 0.000968
| 15.276785
| 0.039587
|
oqmd-346749
|
Li3I
| 221
| 2
| 4
| -2.249391
| -0.488946
| 0.584
| 20.676398
| 0
| 16.224508
| 0.215313
|
oqmd-523132
|
Cs2CeRe
| 225
| 3
| 4
| -2.851991
| 1.87532
| 0
| 35.444841
| 0.330333
| 69.013964
| -0.947081
|
oqmd-1041281
|
HfAlPdRh
| 216
| 4
| 4
| -7.01477
| -0.477962
| 0
| 16.304212
| 0.000393
| 21.620933
| -0.326095
|
oqmd-1214889
|
Ho
| 213
| 1
| 20
| -4.390057
| 0.186736
| 0
| 31.545992
| 0.028493
| 22.449298
| 0.288363
|
oqmd-396046
|
Mg2CrBi
| 225
| 3
| 4
| -3.885478
| 0.272625
| 0
| 22.214465
| 1.14205
| 14.237439
| 0.359091
|
oqmd-385795
|
La2PrTl
| 225
| 3
| 4
| -4.33317
| -0.081895
| 0
| 32.039857
| 0.006103
| 35.285729
| -0.101307
|
oqmd-19991
|
Yb2CdPd2
| 127
| 3
| 10
| -3.629598
| -0.773714
| 0
| 21.807361
| 0
| 29.915498
| -0.371807
|
oqmd-691017
|
Li4HoPaO6
| 5
| 4
| 12
| -6.810831
| -2.744267
| 4.198
| 11.334774
| 0.000003
| 10.641195
| 0.06119
|
oqmd-698993
|
LiVZnCr
| 216
| 4
| 4
| -4.996971
| 0.406045
| 0
| 14.425697
| 0.171162
| 17.902112
| -0.240988
|
oqmd-531429
|
UTa2Au
| 225
| 3
| 4
| -9.13723
| 0.428822
| 0
| 18.882472
| 0.000673
| 27.884147
| -0.476721
|
oqmd-783462
|
CrGaCuOs
| 216
| 4
| 4
| -6.645314
| 0.225244
| 0
| 13.593622
| 0.768336
| 17.247346
| -0.268782
|
oqmd-772522
|
ZnCoReSn
| 216
| 4
| 4
| -5.662123
| 0.511003
| 0
| 14.945923
| 0.417804
| 16.826782
| -0.125844
|
oqmd-942589
|
TaAlTl
| 216
| 3
| 3
| -5.094119
| 0.891777
| 0
| 21.758041
| 0.328376
| 18.765009
| 0.13756
|
oqmd-547688
|
ReBi2Pb
| 225
| 3
| 4
| -5.127954
| 0.923208
| 0
| 24.050611
| 0.000016
| 16.907371
| 0.297009
|
oqmd-392218
|
GdV2Re
| 225
| 3
| 4
| -8.419277
| 0.320685
| 0
| 16.442299
| 0.000279
| 30.677056
| -0.86574
|
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