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-1235641
|
LiNd2O6
| 3
| false
| -0.268934
| 0.141758
| -0.868213
| false
| 0.664706
| -0.842503
|
['Li', 'Nd', 'O']
|
mp-1236316
|
LiNd2O6
| 3
| false
| 0.087433
| 0.235743
| -0.868213
| false
| 0.154422
| -0.766705
|
['Li', 'Nd', 'O']
|
mp-1238813
|
Li(CrS2)2
| 3
| false
| 1.01222
| 0.240216
| -0.868213
| false
| -0.065928
| -0.924072
|
['Cr', 'Li', 'S']
|
mp-1246778
|
LiCdN
| 3
| false
| 2.387961
| -0.889671
| -0.868213
| false
| 0.201371
| -0.606787
|
['Cd', 'Li', 'N']
|
mp-1273137
|
LiV3O4
| 3
| false
| -0.34391
| -0.327375
| -0.789128
| false
| 0.614813
| -0.778568
|
['Li', 'O', 'V']
|
mp-1274433
|
LiV3O4
| 3
| false
| -0.341965
| -0.326862
| -0.856973
| false
| 0.655171
| -0.78443
|
['Li', 'O', 'V']
|
mp-1273274
|
LiNi3O4
| 3
| true
| 0.681015
| 0.302395
| -0.800165
| false
| 1.27024
| -0.818789
|
['Li', 'Ni', 'O']
|
mp-1273834
|
Li(CoO2)2
| 3
| true
| 0.595174
| 0.204874
| -0.477393
| false
| 0.500513
| -0.835641
|
['Co', 'Li', 'O']
|
mp-1282881
|
Li(CoO2)4
| 3
| true
| 0.749355
| 0.173461
| -0.534743
| false
| 0.433226
| -0.429858
|
['Co', 'Li', 'O']
|
mp-1285961
|
Li(CoO2)3
| 3
| true
| 0.687562
| 0.182391
| -0.166876
| false
| 0.450187
| -0.631643
|
['Co', 'Li', 'O']
|
mp-1281785
|
LiNiO2
| 3
| true
| 0.549643
| 0.408151
| -0.868213
| false
| 0.630846
| -0.839145
|
['Li', 'Ni', 'O']
|
mp-1287495
|
LiNiO2
| 3
| true
| 0.561796
| 0.411356
| -0.868213
| false
| 0.674946
| -0.844671
|
['Li', 'Ni', 'O']
|
mp-1307826
|
Li(CoO2)3
| 3
| true
| 0.698544
| 0.185287
| -0.868213
| false
| 0.460796
| -0.63381
|
['Co', 'Li', 'O']
|
mp-1305141
|
Li(CoO2)4
| 3
| true
| 0.793947
| 0.185221
| -0.238107
| false
| 0.605677
| -0.474609
|
['Co', 'Li', 'O']
|
mp-1312332
|
LiMn7O12
| 3
| true
| 0.036025
| -0.271239
| -0.600218
| false
| 0.663431
| -0.05808
|
['Li', 'Mn', 'O']
|
mp-1309364
|
LiFe2O3
| 3
| true
| 0.249122
| -0.024861
| 0.176412
| true
| 0.582602
| -0.892349
|
['Fe', 'Li', 'O']
|
mp-25258
|
LiNiO2
| 3
| true
| 0.584268
| 0.417283
| -0.868213
| false
| 0.417656
| -0.810081
|
['Li', 'Ni', 'O']
|
mp-27281
|
LiH3O2
| 3
| false
| 0.482344
| 0.602555
| 2.345152
| true
| -1.454952
| -0.982738
|
['H', 'Li', 'O']
|
mp-2710672
|
LiVF4
| 3
| false
| -1.323782
| 0.287845
| 0.997188
| true
| -0.255955
| -0.85692
|
['F', 'Li', 'V']
|
mp-2710677
|
LiVF6
| 3
| false
| -1.096378
| 0.434441
| 1.226656
| true
| -0.798938
| -0.915737
|
['F', 'Li', 'V']
|
mp-2760269
|
LiNi3O4
| 3
| true
| 0.642958
| -0.547864
| -0.868213
| false
| 1.437379
| -0.83655
|
['Li', 'Ni', 'O']
|
mp-2767497
|
LiV3O4
| 3
| false
| -0.429124
| -1.059949
| -0.868213
| false
| 0.869616
| -0.813227
|
['Li', 'O', 'V']
|
mp-2913172
|
LiVF4
| 3
| false
| -1.32322
| 0.287994
| 0.685791
| true
| -0.721901
| -0.99784
|
['F', 'Li', 'V']
|
mp-34650
|
LiMn3O4
| 3
| true
| -0.082641
| -0.26697
| -0.868213
| false
| 0.593593
| -0.750632
|
['Li', 'Mn', 'O']
|
mp-505717
|
LiV6O13
| 3
| false
| -0.481376
| -0.339759
| -0.542597
| false
| -0.073805
| 0.133395
|
['Li', 'O', 'V']
|
mp-554940
|
LiCr3O8
| 3
| false
| 0.074424
| -0.145068
| -0.394652
| false
| -0.184694
| -0.435104
|
['Cr', 'Li', 'O']
|
mp-546920
|
Li(CO)2
| 3
| false
| 0.684287
| -0.036879
| 0.633858
| true
| -1.302084
| -0.903469
|
['C', 'Li', 'O']
|
mp-559766
|
Cs3LiF4
| 3
| false
| -1.033758
| -2.005878
| 3.006946
| true
| 0.507191
| -0.213603
|
['Cs', 'F', 'Li']
|
mp-581678
|
LiEu2Si3
| 3
| false
| 1.646318
| 0.098529
| -0.868213
| false
| 0.840932
| -0.481388
|
['Eu', 'Li', 'Si']
|
mp-632417
|
LiHO2
| 3
| false
| 1.165938
| 0.743684
| -0.868213
| false
| -1.382081
| -1.010728
|
['H', 'Li', 'O']
|
mp-632672
|
LiHF2
| 3
| false
| -0.222761
| 0.817614
| 4.815877
| false
| -0.770789
| -1.153356
|
['F', 'H', 'Li']
|
mp-752921
|
LiMn4O8
| 3
| true
| 0.065684
| -0.187948
| -0.479356
| false
| 0.176319
| -0.814431
|
['Li', 'Mn', 'O']
|
mp-752790
|
LiFeO3
| 3
| true
| 0.639722
| 0.243799
| -0.733809
| false
| -0.238587
| -0.925091
|
['Fe', 'Li', 'O']
|
mp-752635
|
Li(CoO2)3
| 3
| true
| 0.667476
| 0.177093
| -0.868213
| false
| 0.710261
| -0.959394
|
['Co', 'Li', 'O']
|
mp-752549
|
LiAgF2
| 3
| false
| -0.166431
| -0.680856
| 0.347582
| true
| 0.959004
| -1.096801
|
['Ag', 'F', 'Li']
|
mp-752850
|
LiNiO2
| 3
| true
| 0.535207
| 0.404344
| -0.868213
| false
| 0.750151
| -0.85375
|
['Li', 'Ni', 'O']
|
mp-753228
|
LiMn3O6
| 3
| true
| 0.013402
| -0.171982
| -0.245284
| false
| 0.106852
| -0.909794
|
['Li', 'Mn', 'O']
|
mp-754098
|
LiVO3
| 3
| false
| -0.376968
| -0.059955
| 0.549153
| true
| -0.362456
| -0.921682
|
['Li', 'O', 'V']
|
mp-753722
|
LiCuS2
| 3
| false
| 1.322943
| 0.851474
| -0.868213
| false
| -0.40664
| -1.032743
|
['Cu', 'Li', 'S']
|
mp-754656
|
LiMnO2
| 3
| true
| -0.204529
| -0.036057
| -0.089281
| false
| 0.326828
| -1.131953
|
['Li', 'Mn', 'O']
|
mp-754755
|
LiVF4
| 3
| false
| -1.330982
| 0.285947
| 0.559716
| true
| -0.66173
| -0.773184
|
['F', 'Li', 'V']
|
mp-754766
|
LiVF4
| 3
| false
| -1.290514
| 0.296619
| 0.635822
| true
| -0.627158
| -1.009937
|
['F', 'Li', 'V']
|
mp-755186
|
LiVF4
| 3
| false
| -1.279155
| 0.299615
| 0.574883
| true
| -0.713959
| -0.281163
|
['F', 'Li', 'V']
|
mp-755103
|
LiFeF3
| 3
| true
| -0.823734
| 0.386048
| 1.283871
| true
| -0.351184
| -0.525861
|
['F', 'Fe', 'Li']
|
mp-755547
|
LiVF4
| 3
| false
| -1.287168
| 0.297502
| 0.800424
| true
| -0.705636
| -0.761864
|
['F', 'Li', 'V']
|
mp-755559
|
LiNbO3
| 3
| false
| -0.957579
| -0.272117
| 1.491942
| true
| 0.11593
| -0.876784
|
['Li', 'Nb', 'O']
|
mp-756206
|
LiVF4
| 3
| false
| -1.295375
| 0.295337
| 0.170995
| true
| -0.727684
| -0.27379
|
['F', 'Li', 'V']
|
mp-756951
|
LiSbO3
| 3
| false
| -0.094239
| 0.30214
| 1.126446
| true
| 0.844252
| -0.900063
|
['Li', 'O', 'Sb']
|
mp-756516
|
LiMnO2
| 3
| true
| -0.147556
| -0.021031
| -0.868213
| false
| 0.292135
| -0.808102
|
['Li', 'Mn', 'O']
|
mp-758249
|
Li(FeO2)3
| 3
| true
| 0.52636
| 0.023534
| -0.868213
| false
| 0.063389
| -0.900853
|
['Fe', 'Li', 'O']
|
mp-759499
|
LiMn2F6
| 3
| true
| -0.968526
| 0.260845
| -0.697111
| false
| -0.222953
| -0.914267
|
['F', 'Li', 'Mn']
|
mp-761164
|
LiNbF5
| 3
| false
| -1.224794
| -0.556269
| -0.83341
| false
| -0.322992
| -0.094463
|
['F', 'Li', 'Nb']
|
mp-761189
|
LiFeO3
| 3
| true
| 0.925281
| 0.319109
| -0.868213
| false
| 0.040593
| -0.959369
|
['Fe', 'Li', 'O']
|
mp-770932
|
LiSbO3
| 3
| false
| -0.140818
| 0.289856
| 1.044991
| true
| 0.889625
| -0.904576
|
['Li', 'O', 'Sb']
|
mp-772535
|
LiNb13O33
| 3
| false
| -1.138028
| -0.591828
| 0.321243
| true
| 0.282445
| 0.764575
|
['Li', 'Nb', 'O']
|
mp-769702
|
LiMn4O8
| 3
| true
| 0.058875
| -0.189744
| -0.868213
| false
| 0.121121
| -0.805539
|
['Li', 'Mn', 'O']
|
mp-774235
|
LiCr3O4
| 3
| false
| -0.089801
| -0.322285
| -0.811608
| false
| 0.402343
| -0.988103
|
['Cr', 'Li', 'O']
|
mp-774467
|
LiVO2
| 3
| false
| -0.224815
| -0.035741
| -0.364724
| false
| 0.129245
| -1.019569
|
['Li', 'O', 'V']
|
mp-776117
|
LiMnF4
| 3
| true
| -1.047979
| 0.356805
| 0.580977
| true
| -0.109678
| -1.053812
|
['F', 'Li', 'Mn']
|
mp-777472
|
LiFeF4
| 3
| true
| -0.835029
| 0.44643
| 1.791084
| true
| -0.65505
| -0.277631
|
['F', 'Fe', 'Li']
|
mp-777595
|
LiFeF4
| 3
| true
| -0.870588
| 0.437052
| 1.446848
| true
| -0.605092
| -0.770491
|
['F', 'Fe', 'Li']
|
mp-777677
|
LiFeF4
| 3
| true
| -0.88585
| 0.433027
| 1.226047
| true
| -0.617738
| -0.29658
|
['F', 'Fe', 'Li']
|
mp-777655
|
LiMnF3
| 3
| true
| -1.114997
| 0.269077
| 1.490859
| true
| -0.499313
| -0.479153
|
['F', 'Li', 'Mn']
|
mp-777674
|
LiFeF4
| 3
| true
| -0.883809
| 0.433565
| 1.617476
| true
| -0.602495
| -0.304107
|
['F', 'Fe', 'Li']
|
mp-779343
|
LiMnF4
| 3
| true
| -0.988726
| 0.372432
| -0.779649
| false
| -0.594664
| -0.314007
|
['F', 'Li', 'Mn']
|
mp-861245
|
LiAgF4
| 3
| false
| 0.117242
| -0.183141
| -0.868077
| false
| 0.418223
| -1.029048
|
['Ag', 'F', 'Li']
|
mp-865631
|
LiNiO2
| 3
| true
| 0.523779
| 0.40133
| -0.868213
| false
| 0.758589
| -1.046446
|
['Li', 'Ni', 'O']
|
mp-866271
|
LiNiO2
| 3
| true
| 0.532723
| 0.403689
| -0.868213
| false
| 0.596123
| -0.93555
|
['Li', 'Ni', 'O']
|
mp-9158
|
LiCuO2
| 3
| false
| 0.575813
| 0.536982
| -0.654047
| false
| 0.570112
| -1.131375
|
['Cu', 'Li', 'O']
|
mp-996992
|
LiAgO2
| 3
| false
| 0.981641
| 0.735136
| -0.576046
| false
| 1.03764
| -1.10536
|
['Ag', 'Li', 'O']
|
mp-1211283
|
Li(BH)4
| 3
| false
| 1.925357
| 0.685826
| 0.290502
| true
| -1.799937
| -0.747632
|
['B', 'H', 'Li']
|
mp-1029395
|
LiCrN2
| 3
| false
| 1.42545
| -0.133649
| -0.868213
| false
| -0.361797
| -0.978343
|
['Cr', 'Li', 'N']
|
mp-1247145
|
LiOsN2
| 3
| false
| 2.011532
| -0.093279
| -0.868213
| false
| 2.457499
| -0.947244
|
['Li', 'N', 'Os']
|
mp-1245526
|
LiRuN2
| 3
| false
| 1.987957
| 0.042166
| -0.868213
| false
| 0.555503
| -0.953366
|
['Li', 'N', 'Ru']
|
mp-1245529
|
LiSbN2
| 3
| false
| 2.028685
| 0.426138
| -0.868213
| false
| 0.665878
| -0.921455
|
['Li', 'N', 'Sb']
|
mp-1246145
|
LiReN2
| 3
| false
| 1.776748
| -3.291837
| -0.868213
| false
| 2.289282
| -0.942425
|
['Li', 'N', 'Re']
|
mp-1245555
|
LiIrN2
| 3
| false
| 2.194492
| 0.128259
| -0.868213
| false
| 2.548558
| -0.94996
|
['Ir', 'Li', 'N']
|
mp-1246000
|
LiMnN2
| 3
| true
| 1.601959
| -0.05148
| -0.868213
| false
| -0.223648
| -0.985788
|
['Li', 'Mn', 'N']
|
mp-14232
|
LiBO2
| 3
| false
| -0.860547
| -0.028985
| 4.061794
| false
| -0.569371
| -1.073587
|
['B', 'Li', 'O']
|
mp-20782
|
LiInTe2
| 3
| false
| 1.250755
| 1.073994
| 0.069363
| true
| 0.635231
| -0.468951
|
['In', 'Li', 'Te']
|
mp-20187
|
LiInSe2
| 3
| false
| 1.008861
| -2.082318
| 0.196928
| true
| 0.441284
| -0.629939
|
['In', 'Li', 'Se']
|
mp-3524
|
LiPN2
| 3
| false
| 1.043094
| -0.336601
| 1.705837
| true
| -0.526014
| -1.024844
|
['Li', 'N', 'P']
|
mp-4586
|
LiAlTe2
| 3
| false
| 1.153852
| 0.976887
| 0.784647
| true
| 0.15541
| -0.541945
|
['Al', 'Li', 'Te']
|
mp-5048
|
LiGaTe2
| 3
| false
| 1.247878
| 1.053728
| 0.207355
| true
| 0.564589
| -0.545406
|
['Ga', 'Li', 'Te']
|
mp-758604
|
LiAgF2
| 3
| false
| -0.141122
| -0.674181
| 0.131656
| true
| 0.478579
| -0.909994
|
['Ag', 'F', 'Li']
|
mp-777785
|
LiFeF4
| 3
| true
| -0.865793
| 0.438316
| 1.19903
| true
| -0.542704
| -0.332508
|
['F', 'Fe', 'Li']
|
mp-1018133
|
LiHPd
| 3
| false
| 1.722594
| -0.792585
| -0.868213
| false
| 1.699085
| -1.150961
|
['H', 'Li', 'Pd']
|
mp-1077902
|
Li(Mg2Si)2
| 3
| false
| 2.10724
| 1.295285
| -0.868213
| false
| -1.19914
| -0.845502
|
['Li', 'Mg', 'Si']
|
mp-1094124
|
LiPH2
| 3
| false
| 2.228042
| 0.798999
| -0.868213
| false
| -1.359813
| -1.12669
|
['H', 'Li', 'P']
|
mp-1120734
|
Cs3LiCl4
| 3
| false
| 0.049199
| -2.159324
| 2.073433
| true
| -0.21865
| -0.471352
|
['Cl', 'Cs', 'Li']
|
mp-1180477
|
LiHPd
| 3
| false
| 1.997844
| -0.719994
| -0.868213
| false
| 0.903623
| -1.130639
|
['H', 'Li', 'Pd']
|
mp-1147646
|
LiCuN
| 3
| false
| 2.194749
| -0.045212
| -0.868213
| false
| 0.376157
| -1.144202
|
['Cu', 'Li', 'N']
|
mp-1147649
|
LiNiH2
| 3
| true
| 1.900672
| 0.496529
| -0.868213
| false
| 0.087445
| -1.154567
|
['H', 'Li', 'Ni']
|
mp-1207008
|
LiMnSb2
| 3
| true
| 2.291933
| -2.824318
| -0.868213
| false
| 0.705791
| -0.933399
|
['Li', 'Mn', 'Sb']
|
mp-1209490
|
Rb2LiS2
| 3
| false
| 2.029116
| 1.369023
| -0.868213
| false
| -1.882004
| -0.000125
|
['Li', 'Rb', 'S']
|
mp-1210528
|
Na2LiS2
| 3
| false
| 2.195359
| 1.370947
| -0.868213
| false
| -2.246726
| 0.192977
|
['Li', 'Na', 'S']
|
mp-1210904
|
LiMnAs2
| 3
| true
| 2.418431
| 0.696
| -0.868213
| false
| 0.558266
| -1.016716
|
['As', 'Li', 'Mn']
|
mp-1209608
|
Rb2LiSe2
| 3
| false
| 1.92395
| 1.415849
| -0.868213
| false
| -0.717235
| -0.636959
|
['Li', 'Rb', 'Se']
|
mp-1211089
|
LiMnP2
| 3
| true
| 2.452135
| 0.596758
| -0.868213
| false
| -0.334944
| -1.055438
|
['Li', 'Mn', 'P']
|
mp-1212056
|
K2LiSe2
| 3
| false
| 1.906019
| 1.393614
| -0.868213
| false
| -1.08767
| -0.689589
|
['K', 'Li', 'Se']
|
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