material_id
stringlengths 6
10
| formula_pretty
stringlengths 3
24
| n_elements
int64 2
8
| contains_transition_metal
bool 2
classes | formation_energy_per_atom
float64 -2.33
7.95
| energy_per_atom
float64 -16.62
2.06
| band_gap
float64 -0.87
5.03
| is_semiconductor
bool 2
classes | density
float64 -2.48
10.3
| volume
float64 -1.19
19.9
| elements
stringlengths 11
46
|
|---|---|---|---|---|---|---|---|---|---|---|
mp-776933
|
LiFe2F5
| 3
| true
| -0.75948
| 0.307773
| 1.360247
| true
| -0.436821
| 0.084673
|
['F', 'Fe', 'Li']
|
mp-777622
|
LiFeF3
| 3
| true
| -0.874367
| 0.372694
| 1.469531
| true
| -0.289386
| -0.545691
|
['F', 'Fe', 'Li']
|
mp-779788
|
LiMnO2
| 3
| true
| -0.156945
| -0.023507
| -0.868213
| false
| 0.253414
| 0.070075
|
['Li', 'Mn', 'O']
|
mp-780233
|
LiTi2O4
| 3
| false
| -1.291624
| -0.355904
| -0.868213
| false
| -0.218333
| 0.395742
|
['Li', 'O', 'Ti']
|
mp-804341
|
LiCr2O4
| 3
| false
| -0.027889
| -0.168321
| -0.510503
| false
| 0.130369
| -0.387693
|
['Cr', 'Li', 'O']
|
mp-867613
|
LiTi4O8
| 3
| false
| -1.495211
| -0.48653
| -0.868213
| false
| 0.084346
| -0.026877
|
['Li', 'O', 'Ti']
|
mp-880027
|
LiMn3O6
| 3
| true
| 1.00676
| 0.089994
| -0.868213
| false
| 0.190687
| 0.034488
|
['Li', 'Mn', 'O']
|
mp-888867
|
LiTiO2
| 3
| false
| 0.89084
| 0.344693
| -0.868213
| false
| -0.071331
| 0.589627
|
['Li', 'O', 'Ti']
|
mp-997515
|
Li(Fe2O3)4
| 3
| true
| 0.345295
| -0.153133
| -0.275483
| false
| 0.632225
| 0.080673
|
['Fe', 'Li', 'O']
|
mp-997539
|
Li(CoO2)3
| 3
| true
| 0.777068
| 0.205996
| -0.664948
| false
| 0.407571
| -0.622781
|
['Co', 'Li', 'O']
|
mp-1045561
|
LiMn2O4
| 3
| true
| -0.022861
| -0.126289
| -0.858327
| false
| 0.136545
| -1.018897
|
['Li', 'Mn', 'O']
|
mp-1045516
|
Li(NiO2)2
| 3
| true
| 0.870735
| 0.389734
| -0.818717
| false
| 0.548943
| -1.040585
|
['Li', 'Ni', 'O']
|
mp-1079063
|
Na5LiN2
| 3
| false
| 2.314242
| 1.231709
| -0.868213
| false
| -1.399458
| -0.80477
|
['Li', 'N', 'Na']
|
mp-1176774
|
LiCr2O4
| 3
| false
| -0.250115
| -0.226928
| -0.453898
| false
| 0.10165
| -1.023196
|
['Cr', 'Li', 'O']
|
mp-1185486
|
LiTi2O4
| 3
| false
| -1.355286
| -0.372693
| -0.868213
| false
| 0.079278
| -0.411848
|
['Li', 'O', 'Ti']
|
mp-1222722
|
Li(ZrS2)2
| 3
| false
| 0.160101
| 0.107121
| -0.868213
| false
| -0.023503
| -0.828173
|
['Li', 'S', 'Zr']
|
mp-1278550
|
LiV3O4
| 3
| false
| -0.341739
| -0.326802
| -0.868213
| false
| 0.590119
| -0.774906
|
['Li', 'O', 'V']
|
mp-1290247
|
Li(CoO2)4
| 3
| true
| 0.752905
| 0.174397
| -0.070999
| false
| 0.438529
| -0.431312
|
['Co', 'Li', 'O']
|
mp-1306886
|
Li(CoO2)4
| 3
| true
| 0.787178
| 0.183436
| -0.122323
| false
| 0.61881
| -0.477815
|
['Co', 'Li', 'O']
|
mp-1238817
|
Li(CrS2)2
| 3
| false
| 0.969648
| 0.228989
| -0.868213
| false
| -0.32556
| -0.535304
|
['Cr', 'Li', 'S']
|
mp-1284451
|
LiMn3O4
| 3
| true
| -0.080675
| -0.266451
| -0.868213
| false
| 0.592348
| -0.750436
|
['Li', 'Mn', 'O']
|
mp-552024
|
Li(CoO2)2
| 3
| true
| 0.54905
| 0.19271
| -0.868213
| false
| 0.643142
| -0.853853
|
['Co', 'Li', 'O']
|
mp-675334
|
LiTi2O4
| 3
| false
| -1.241961
| -0.342806
| -0.868213
| false
| 0.218367
| -1.042108
|
['Li', 'O', 'Ti']
|
mp-753209
|
LiAgF4
| 3
| false
| 0.17765
| -0.167209
| -0.868213
| false
| 0.313218
| -1.021268
|
['Ag', 'F', 'Li']
|
mp-754922
|
LiV2O4
| 3
| false
| -0.498043
| -0.245132
| -0.564738
| false
| 0.016414
| -1.018621
|
['Li', 'O', 'V']
|
mp-753338
|
LiVF4
| 3
| false
| -1.293125
| 0.295931
| 0.619774
| true
| -0.598428
| -1.013369
|
['F', 'Li', 'V']
|
mp-773525
|
LiFe3O4
| 3
| true
| 0.332157
| -0.082283
| -0.30541
| false
| 0.845004
| -1.010059
|
['Fe', 'Li', 'O']
|
mp-996989
|
LiAgO2
| 3
| false
| 1.285593
| 0.815297
| -0.868213
| false
| 0.667251
| -0.941602
|
['Ag', 'Li', 'O']
|
mp-557403
|
LiFe2F6
| 3
| true
| -0.857667
| 0.334699
| 0.286778
| true
| -0.085258
| -0.622381
|
['F', 'Fe', 'Li']
|
mp-753573
|
LiVF6
| 3
| false
| -1.067171
| 0.442144
| 1.242297
| true
| -0.673885
| -0.637264
|
['F', 'Li', 'V']
|
mp-1222351
|
LiFeF6
| 3
| true
| -0.2292
| 0.685405
| -0.01717
| false
| -0.311249
| -0.722092
|
['F', 'Fe', 'Li']
|
mp-1008927
|
LiFeAs
| 3
| true
| 2.015402
| 0.61479
| -0.868213
| false
| 1.676766
| -1.13261
|
['As', 'Fe', 'Li']
|
mp-1008925
|
LiFeP
| 3
| true
| 1.800202
| 0.485948
| -0.846004
| false
| 0.583288
| -1.140882
|
['Fe', 'Li', 'P']
|
mp-1218743
|
Sr2LiN
| 3
| false
| 1.762194
| -1.029039
| -0.868213
| false
| -0.464558
| -0.930315
|
['Li', 'N', 'Sr']
|
mp-1276591
|
LiV3O4
| 3
| false
| -0.296183
| -0.314788
| -0.868213
| false
| 0.606283
| -0.77731
|
['Li', 'O', 'V']
|
mp-20747
|
LiSi3Pd
| 3
| false
| 2.244477
| 0.774841
| -0.868213
| false
| 0.259165
| -1.009136
|
['Li', 'Pd', 'Si']
|
mp-1222354
|
LiInO2
| 3
| false
| -0.095698
| 0.457088
| 0.497152
| true
| 1.407902
| -0.986291
|
['In', 'Li', 'O']
|
mp-29324
|
Li(Mo4O5)2
| 3
| false
| 0.869233
| -0.341739
| -0.868213
| false
| 1.510256
| 0.253527
|
['Li', 'Mo', 'O']
|
mp-755244
|
LiVF4
| 3
| false
| -1.376243
| 0.27401
| 0.627764
| true
| -0.180599
| -0.869258
|
['F', 'Li', 'V']
|
mp-1018783
|
LiBeB
| 3
| false
| 2.036724
| 0.88361
| -0.868213
| false
| -1.567605
| -1.055758
|
['B', 'Be', 'Li']
|
mp-1079276
|
LiAsSe2
| 3
| false
| 1.478549
| -1.387505
| -0.536706
| false
| 0.545661
| -0.734518
|
['As', 'Li', 'Se']
|
mp-1298536
|
LiFe2O3
| 3
| true
| 0.231967
| -0.029386
| 0.185214
| true
| 0.585422
| -0.892664
|
['Fe', 'Li', 'O']
|
mp-1407206
|
LiBH4
| 3
| false
| 1.729773
| 0.922899
| 2.844307
| true
| -1.93487
| -0.994754
|
['B', 'H', 'Li']
|
mp-2206511
|
LiSbS
| 3
| false
| 1.250863
| -1.62551
| -0.128891
| false
| 0.03916
| -0.833366
|
['Li', 'S', 'Sb']
|
mp-2468815
|
LiCoS2
| 3
| true
| 1.137601
| 0.582501
| -0.868213
| false
| -0.092639
| -0.892966
|
['Co', 'Li', 'S']
|
mp-27503
|
LiV3O8
| 3
| false
| -0.406624
| -0.23065
| 0.345821
| true
| -0.132494
| -0.461283
|
['Li', 'O', 'V']
|
mp-28327
|
LiGaBr3
| 3
| false
| 0.610073
| 1.128182
| 1.16003
| true
| 0.052327
| 0.34683
|
['Br', 'Ga', 'Li']
|
mp-29345
|
LiGaI3
| 3
| false
| 1.064082
| 1.267577
| 0.670963
| true
| 0.386403
| 0.788847
|
['Ga', 'I', 'Li']
|
mp-569238
|
Cs3LiI4
| 3
| false
| 0.37376
| 1.248205
| 1.831168
| true
| -0.041946
| 1.136926
|
['Cs', 'I', 'Li']
|
mp-752548
|
LiV2O4
| 3
| false
| -0.525454
| -0.252362
| -0.255373
| false
| -0.174431
| -0.763203
|
['Li', 'O', 'V']
|
mp-752742
|
LiCu2F4
| 3
| false
| -0.044125
| 0.010706
| -0.868213
| false
| 0.466288
| -0.785248
|
['Cu', 'F', 'Li']
|
mp-752928
|
LiCoS2
| 3
| true
| 1.155584
| 0.587244
| -0.868213
| false
| -0.102197
| -0.891595
|
['Co', 'Li', 'S']
|
mp-752619
|
LiVF3
| 3
| false
| -1.113136
| 0.2741
| 0.762845
| true
| -0.374244
| -0.892895
|
['F', 'Li', 'V']
|
mp-755179
|
LiFeF3
| 3
| true
| -0.820215
| 0.386976
| 1.304184
| true
| -0.346512
| -0.882775
|
['F', 'Fe', 'Li']
|
mp-752942
|
LiTi2O4
| 3
| false
| -1.300991
| -0.358374
| -0.868213
| false
| -0.246265
| -0.765561
|
['Li', 'O', 'Ti']
|
mp-752734
|
LiAg2F4
| 3
| false
| 0.252537
| -0.782251
| -0.825759
| false
| 0.791524
| -0.657559
|
['Ag', 'F', 'Li']
|
mp-765339
|
LiAgF4
| 3
| false
| 0.209672
| -0.158764
| -0.868213
| false
| 0.068118
| -0.288123
|
['Ag', 'F', 'Li']
|
mp-767268
|
LiV9O22
| 3
| false
| -0.368157
| -0.303932
| -0.868213
| false
| -0.236518
| 1.069594
|
['Li', 'O', 'V']
|
mp-773031
|
LiV9O22
| 3
| false
| -0.362022
| -0.302314
| -0.868213
| false
| -0.253316
| 1.086779
|
['Li', 'O', 'V']
|
mp-777447
|
LiFe2F7
| 3
| true
| -0.743447
| 0.407078
| 1.500745
| true
| -0.586951
| -0.398246
|
['F', 'Fe', 'Li']
|
mp-780639
|
LiFeF3
| 3
| true
| -0.896227
| 0.366929
| 1.35808
| true
| -0.244485
| -0.898785
|
['F', 'Fe', 'Li']
|
mp-977334
|
LiTi2O4
| 3
| false
| -1.364217
| -0.375048
| -0.868213
| false
| 0.064537
| -0.407115
|
['Li', 'O', 'Ti']
|
mp-1098011
|
LiB2O3
| 3
| false
| 0.019177
| 0.087678
| -0.153741
| false
| -1.878805
| 1.879239
|
['B', 'Li', 'O']
|
mp-1200259
|
LiB2O3
| 3
| false
| -0.127383
| 0.049026
| -0.319155
| false
| -1.705154
| 1.205898
|
['B', 'Li', 'O']
|
mp-1079418
|
LiH2N
| 3
| false
| 1.557534
| 0.713671
| -0.868213
| false
| -1.657043
| -1.065232
|
['H', 'Li', 'N']
|
mp-753881
|
LiAg2F6
| 3
| false
| 0.360192
| -0.424838
| -0.868213
| false
| 0.508065
| -0.522212
|
['Ag', 'F', 'Li']
|
mp-1222484
|
LiMn8O16
| 3
| true
| 0.145124
| -0.214604
| -0.868213
| false
| 0.234691
| -0.416857
|
['Li', 'Mn', 'O']
|
mp-1222305
|
LiNbAs2
| 3
| false
| 2.045248
| 0.529448
| -0.868213
| false
| 0.193199
| -0.941727
|
['As', 'Li', 'Nb']
|
mp-1222348
|
LiEu2Ga7
| 3
| false
| 1.594226
| -2.669467
| -0.868213
| false
| 1.939219
| -0.661972
|
['Eu', 'Ga', 'Li']
|
mp-1235571
|
Li(SiO2)5
| 3
| false
| -1.062459
| -0.165257
| -0.868213
| false
| -1.424391
| -0.329122
|
['Li', 'O', 'Si']
|
mp-34993
|
LiAlO2
| 3
| false
| -1.122375
| 0.114773
| 2.363298
| true
| -0.228665
| -0.125313
|
['Al', 'Li', 'O']
|
mp-1232984
|
LiMn4O8
| 3
| true
| 0.509134
| -0.070998
| -0.868213
| false
| -0.569301
| -0.651563
|
['Li', 'Mn', 'O']
|
mp-2764466
|
Li(MoO2)2
| 3
| false
| -0.131636
| -1.745894
| -0.424241
| false
| 1.510777
| -0.818665
|
['Li', 'Mo', 'O']
|
mp-753373
|
LiVF4
| 3
| false
| -1.278923
| 0.299676
| -0.868213
| false
| -0.601027
| -1.013063
|
['F', 'Li', 'V']
|
mp-1001079
|
Li(CN)2
| 3
| false
| 2.17153
| -0.038128
| 0.425177
| true
| -1.503042
| -0.862035
|
['C', 'Li', 'N']
|
mp-1045647
|
Li(CoO2)4
| 3
| true
| 0.904067
| 0.214263
| -0.868213
| false
| 0.335954
| -0.820186
|
['Co', 'Li', 'O']
|
mp-1045572
|
Li(NiO2)4
| 3
| true
| 1.126485
| 0.393737
| -0.868213
| false
| 0.465148
| -0.839376
|
['Li', 'Ni', 'O']
|
mp-1080020
|
LiMoO2
| 3
| false
| 0.188293
| -0.054584
| -0.868213
| false
| 1.196823
| -1.00463
|
['Li', 'Mo', 'O']
|
mp-1097885
|
LiCoO2
| 3
| true
| 0.298963
| 0.243877
| 0.494647
| true
| 0.61721
| -0.83642
|
['Co', 'Li', 'O']
|
mp-1104112
|
LiTi2O4
| 3
| false
| -1.344083
| -0.369739
| -0.868213
| false
| -0.080337
| -0.797847
|
['Li', 'O', 'Ti']
|
mp-1176521
|
LiVO3
| 3
| false
| -0.408422
| -0.06825
| -0.868077
| false
| -0.268667
| -0.93493
|
['Li', 'O', 'V']
|
mp-1176629
|
LiMnF4
| 3
| true
| -0.999728
| 0.369531
| -0.238513
| false
| -0.604035
| -0.773805
|
['F', 'Li', 'Mn']
|
mp-1176695
|
LiFeF4
| 3
| true
| -0.859148
| 0.440069
| 1.370742
| true
| -0.542092
| -1.011809
|
['F', 'Fe', 'Li']
|
mp-1176626
|
LiMnF4
| 3
| true
| -1.000771
| 0.369255
| 0.752553
| true
| -0.689306
| -0.752048
|
['F', 'Li', 'Mn']
|
mp-1176693
|
LiFeF4
| 3
| true
| -0.919311
| 0.424202
| 1.609893
| true
| -0.558328
| -0.781702
|
['F', 'Fe', 'Li']
|
mp-1180580
|
LiHF2
| 3
| false
| -0.597697
| 0.718733
| 4.952447
| false
| -0.957185
| -1.143172
|
['F', 'H', 'Li']
|
mp-1191712
|
LiFe6Ge5
| 3
| true
| 1.976061
| 0.226064
| -0.868213
| false
| 2.495743
| -0.33408
|
['Fe', 'Ge', 'Li']
|
mp-1211074
|
LiPtO2
| 3
| false
| 0.941005
| 0.490256
| -0.868213
| false
| 3.475442
| -0.861798
|
['Li', 'O', 'Pt']
|
mp-1211669
|
Li(NO)6
| 3
| false
| 2.003827
| 0.245398
| -0.835103
| false
| -2.14675
| 0.417208
|
['Li', 'N', 'O']
|
mp-1210897
|
LiV4O8
| 3
| false
| -0.51567
| -0.334294
| -0.868213
| false
| 0.01353
| -0.807418
|
['Li', 'O', 'V']
|
mp-1210872
|
LiIrO2
| 3
| false
| 0.661259
| 0.215748
| -0.868145
| false
| 3.787709
| -0.884844
|
['Ir', 'Li', 'O']
|
mp-1211133
|
LiPd5O6
| 3
| false
| 1.384059
| 0.513574
| -0.868213
| false
| 2.434791
| -0.826077
|
['Li', 'O', 'Pd']
|
mp-1222527
|
LiV3O6
| 3
| false
| -0.460134
| -0.290068
| -0.622765
| false
| -0.00538
| -0.910437
|
['Li', 'O', 'V']
|
mp-1222726
|
Li(TiTe2)2
| 3
| false
| 1.051695
| 0.561306
| -0.868213
| false
| 1.204007
| -0.708463
|
['Li', 'Te', 'Ti']
|
mp-1222978
|
Li(CoO2)2
| 3
| true
| 0.701134
| 0.232819
| -0.868213
| false
| 0.416157
| -0.824034
|
['Co', 'Li', 'O']
|
mp-1223278
|
Li(TiS2)2
| 3
| false
| 0.325614
| 0.204839
| -0.868213
| false
| -0.467607
| -0.875252
|
['Li', 'S', 'Ti']
|
mp-1222821
|
Li(NiO2)3
| 3
| true
| 1.024906
| 0.389153
| -0.354229
| false
| 0.50069
| -0.643354
|
['Li', 'Ni', 'O']
|
mp-1236616
|
LiNd2O6
| 3
| false
| -0.028162
| 0.205257
| -0.868213
| false
| 0.795946
| -0.858214
|
['Li', 'Nd', 'O']
|
mp-1232998
|
LiV4O8
| 3
| false
| -0.346677
| -0.289726
| -0.594937
| false
| -0.141639
| -0.779187
|
['Li', 'O', 'V']
|
mp-1235362
|
LiTi4O8
| 3
| false
| -1.479307
| -0.482336
| -0.868213
| false
| -0.067487
| -0.809284
|
['Li', 'O', 'Ti']
|
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