material_id
stringlengths
6
10
formula_pretty
stringlengths
3
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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-849721
LiMnP2O7
4
true
-0.574373
-0.104019
-0.794071
false
-0.491304
1.761285
['Li', 'Mn', 'O', 'P']
mp-849674
LiMnP2O7
4
true
-0.583714
-0.106483
-0.575504
false
-0.506274
1.783703
['Li', 'Mn', 'O', 'P']
mp-849692
LiMnP2O7
4
true
-0.579327
-0.105326
-0.613218
false
-0.496498
1.769026
['Li', 'Mn', 'O', 'P']
mp-849720
LiFe4(BO3)4
4
true
-0.279532
-0.218956
0.250621
true
-0.369494
0.157935
['B', 'Fe', 'Li', 'O']
mp-849704
LiFe4(BO3)4
4
true
-0.279318
-0.2189
-0.75656
false
-0.368764
0.157458
['B', 'Fe', 'Li', 'O']
mp-849723
LiMnP2O7
4
true
-0.586557
-0.107233
-0.701173
false
-0.501752
1.776896
['Li', 'Mn', 'O', 'P']
mp-849742
LiFe4(BO3)4
4
true
-0.277222
-0.218347
-0.009113
false
-0.373563
0.160594
['B', 'Fe', 'Li', 'O']
mp-850395
LiMn3(BO3)3
4
true
-0.457415
-0.285857
-0.868213
false
-0.42864
-0.164359
['B', 'Li', 'Mn', 'O']
mp-850907
LiMn2(BO3)2
4
true
-0.497714
-0.261634
-0.597036
false
-0.409271
0.194504
['B', 'Li', 'Mn', 'O']
mp-850885
LiMn2(BO3)2
4
true
-0.486139
-0.258581
-0.343802
false
-0.427555
0.207088
['B', 'Li', 'Mn', 'O']
mp-850913
LiVOF3
4
false
-1.073406
0.207153
0.253397
true
-0.57317
0.496875
['F', 'Li', 'O', 'V']
mp-849747
LiFe8(BO3)8
4
true
-0.25877
-0.241045
0.302216
true
-0.393688
0.163375
['B', 'Fe', 'Li', 'O']
mp-850394
LiV3OF11
4
false
-1.090869
0.25076
0.348665
true
-0.61322
-0.587112
['F', 'Li', 'O', 'V']
mp-850921
LiMn2(BO3)2
4
true
-0.496864
-0.261409
-0.701444
false
-0.421362
0.202801
['B', 'Li', 'Mn', 'O']
mp-849952
LiFe4(BO3)4
4
true
-0.279817
-0.219032
0.386515
true
-0.369858
0.158172
['B', 'Fe', 'Li', 'O']
mp-849990
LiMn2(BO3)2
4
true
-0.495806
-0.26113
-0.653641
false
-0.444764
0.219136
['B', 'Li', 'Mn', 'O']
mp-849740
LiFe(SO4)2
4
true
0.035161
0.13986
0.536966
true
-0.670852
0.096439
['Fe', 'Li', 'O', 'S']
mp-850950
LiMn3(BO3)3
4
true
-0.457752
-0.285946
-0.761299
false
-0.429576
-0.163875
['B', 'Li', 'Mn', 'O']
mp-851076
LiMn2(BO3)2
4
true
-0.49693
-0.261427
-0.698871
false
-0.412366
0.555311
['B', 'Li', 'Mn', 'O']
mp-850961
LiFe2OF5
4
true
-0.602764
0.304109
0.617946
true
0.047727
-0.373826
['F', 'Fe', 'Li', 'O']
mp-851033
LiCo3OF5
4
true
-0.254794
0.374034
0.495933
true
0.291097
0.112495
['Co', 'F', 'Li', 'O']
mp-877684
KLiSb3O8
4
false
5.527034
1.768598
-0.868213
false
0.824621
0.318808
['K', 'Li', 'O', 'Sb']
mp-888265
LiLa8Cu3O16
4
false
-0.247798
0.096632
-0.868213
false
2.106366
-0.150497
['Cu', 'La', 'Li', 'O']
mp-863350
LiV3OF11
4
false
-0.536111
0.397065
-0.574082
false
-0.613219
-0.587112
['F', 'Li', 'O', 'V']
mp-882580
LiFe4(BO3)4
4
true
-0.281127
-0.219377
0.309258
true
-0.38366
0.16724
['B', 'Fe', 'Li', 'O']
mp-890764
LiMn2(BO3)2
4
true
2.290322
0.473651
-0.868213
false
-0.438773
0.941453
['B', 'Li', 'Mn', 'O']
mp-859107
LiCr(SiO3)2
4
false
-0.988199
-0.233541
0.558633
true
-0.280907
1.193363
['Cr', 'Li', 'O', 'Si']
mp-882858
LiFe4(BO3)4
4
true
-0.276444
-0.218142
0.097733
true
-0.374364
0.16112
['B', 'Fe', 'Li', 'O']
mp-883780
LiMn2(PO4)2
4
true
4.145197
1.055174
-0.868213
false
-0.294947
0.095231
['Li', 'Mn', 'O', 'P']
mp-861449
LiCr(SO4)2
4
false
-0.111129
0.072675
0.667984
true
-0.653366
0.063903
['Cr', 'Li', 'O', 'S']
mp-861457
LiV2OF5
4
false
-1.167764
0.11552
-0.348474
false
-0.154118
-0.040382
['F', 'Li', 'O', 'V']
mp-882582
LiFe4(BO3)4
4
true
-0.279491
-0.218946
0.338305
true
-0.390061
0.171484
['B', 'Fe', 'Li', 'O']
mp-1279363
LiFeOF
4
true
-0.275084
0.215616
0.130369
true
0.184698
-0.772344
['F', 'Fe', 'Li', 'O']
mp-1232979
LiEr4Zr4O14
4
false
-1.507064
-0.418459
-0.868213
false
2.199916
-0.376448
['Er', 'Li', 'O', 'Zr']
mp-1313454
LiMnCo3O8
4
true
0.572874
0.081642
-0.175408
false
0.367435
-0.420282
['Co', 'Li', 'Mn', 'O']
mp-643708
LiH2IO
4
false
0.694106
0.841431
1.868137
true
-0.377586
-0.781031
['H', 'I', 'Li', 'O']
mp-760397
LiCoCuO4
4
true
0.794484
0.383205
-0.868213
false
0.640123
-1.041118
['Co', 'Cu', 'Li', 'O']
mp-758463
LiNiSnO4
4
true
0.311902
0.315743
-0.663188
false
0.921179
-1.005895
['Li', 'Ni', 'O', 'Sn']
mp-1188440
LiMnVF6
4
true
-1.282896
0.180454
0.730547
true
-0.063688
-0.643057
['F', 'Li', 'Mn', 'V']
mp-1222564
LiCoCuF6
4
true
-0.331012
0.657592
-0.826233
false
0.173147
-0.655895
['Co', 'Cu', 'F', 'Li']
mp-1222326
LiMgCoF6
4
true
-1.005131
0.559397
0.811393
true
-0.245699
-0.659385
['Co', 'F', 'Li', 'Mg']
mp-1222369
LiCoNiF6
4
true
-0.528194
0.551399
0.292263
true
0.135239
-0.659322
['Co', 'F', 'Li', 'Ni']
mp-1222336
LiZnRhF6
4
false
-0.480648
0.702226
0.2081
true
0.490229
-0.619399
['F', 'Li', 'Rh', 'Zn']
mp-1222366
LiNiRhF6
4
true
-0.374626
0.584455
0.280211
true
0.528894
-0.641457
['F', 'Li', 'Ni', 'Rh']
mp-1236192
LiPu2TeO2
4
false
0.008407
-0.607282
-0.868213
false
4.107847
-0.920812
['Li', 'O', 'Pu', 'Te']
mp-1223108
LiU4As3O20
4
false
-0.927078
-0.364186
0.403916
true
1.123406
1.418041
['As', 'Li', 'O', 'U']
mp-1013899
LiFe3P3O13
4
true
-0.313418
-0.109088
-0.868213
false
-0.392594
0.202976
['Fe', 'Li', 'O', 'P']
mp-1012789
LiCr3P3O13
4
false
-0.601368
-0.236516
-0.868213
false
-0.387067
0.16431
['Cr', 'Li', 'O', 'P']
mp-1013912
LiCo3P3O13
4
true
-0.079178
0.01086
-0.828129
false
-0.157168
0.083996
['Co', 'Li', 'O', 'P']
mp-1012865
LiTi3P3O13
4
false
-1.114962
-0.295473
-0.868213
false
-0.533435
0.227983
['Li', 'O', 'P', 'Ti']
mp-1013878
LiV3P3O13
4
false
-0.767708
-0.255615
-0.868213
false
-0.460182
0.204449
['Li', 'O', 'P', 'V']
mp-1013917
LiMn3P3O13
4
true
-0.463792
-0.178863
-0.868213
false
-0.356859
0.170937
['Li', 'Mn', 'O', 'P']
mp-1013898
LiMo3P3O13
4
false
-0.480599
-0.256571
-0.02929
false
-0.120994
0.362246
['Li', 'Mo', 'O', 'P']
mp-10555
Ba2LiReN4
4
false
1.111841
-0.037591
0.343925
true
1.564613
-0.413115
['Ba', 'Li', 'N', 'Re']
mp-10556
Sr2LiReN4
4
false
1.068699
-0.032536
0.357264
true
1.34767
-0.532093
['Li', 'N', 'Re', 'Sr']
mp-1101597
LiCrP2O7
4
false
-0.725711
-0.156884
0.841997
true
-0.41116
0.186282
['Cr', 'Li', 'O', 'P']
mp-1094143
LiNi3P3O13
4
true
0.065465
0.107904
-0.868213
false
-0.229623
0.123996
['Li', 'Ni', 'O', 'P']
mp-1189974
LiLa(CN2)2
4
false
1.151099
-0.285007
1.334044
true
-0.093245
-0.63821
['C', 'La', 'Li', 'N']
mp-1222623
LiLa3MnO7
4
true
-1.359146
-0.282874
0.675499
true
1.771806
0.532181
['La', 'Li', 'Mn', 'O']
mp-1539853
LiV(OF)2
4
false
-0.817818
0.127836
0.642796
true
-0.335949
-0.860596
['F', 'Li', 'O', 'V']
mp-17664
LiNi2P3O10
4
true
-0.449434
-0.015918
1.851278
true
-0.114993
-0.227153
['Li', 'Ni', 'O', 'P']
mp-22042
LiCo2P3O10
4
true
-0.460355
-0.06788
1.0001
true
-0.171597
-0.201355
['Co', 'Li', 'O', 'P']
mp-26531
LiCu2P3O10
4
false
-0.262096
0.094453
-0.838827
false
-0.094468
-0.209958
['Cu', 'Li', 'O', 'P']
mp-25955
LiMnP2O7
4
true
-0.612175
-0.113989
-0.868213
false
-0.414164
0.206345
['Li', 'Mn', 'O', 'P']
mp-26635
LiV2P3O10
4
false
-0.716207
-0.206096
0.957984
true
-0.316066
-0.179817
['Li', 'O', 'P', 'V']
mp-26765
LiV6P7O24
4
false
-0.684176
-0.268583
0.757902
true
-0.302311
1.417485
['Li', 'O', 'P', 'V']
mp-26613
LiFeP2O7
4
true
-0.56701
-0.083825
0.68464
true
-0.41664
0.213616
['Fe', 'Li', 'O', 'P']
mp-26009
LiMo2P2O11
4
false
-0.422203
-0.183977
-0.130313
false
-0.211506
1.201196
['Li', 'Mo', 'O', 'P']
mp-26777
LiCrP2O7
4
false
-0.725405
-0.156803
0.871587
true
-0.31025
0.120912
['Cr', 'Li', 'O', 'P']
mp-26005
LiMn6P7O24
4
true
-0.687339
-0.272996
1.403717
true
-0.29262
1.475287
['Li', 'Mn', 'O', 'P']
mp-26977
LiMn2P3O10
4
true
-0.712459
-0.207941
1.849246
true
-0.333746
-0.14764
['Li', 'Mn', 'O', 'P']
mp-27007
LiFe2P3O10
4
true
-0.556077
-0.141601
1.277235
true
-0.280249
-0.168593
['Fe', 'Li', 'O', 'P']
mp-31557
LiCo6P7O24
4
true
-0.356151
-0.092717
-0.868213
false
-0.061426
1.281827
['Co', 'Li', 'O', 'P']
mp-504371
LiNi6P7O24
4
true
-0.33559
-0.025297
1.868205
true
0.00735
1.209286
['Li', 'Ni', 'O', 'P']
mp-504358
LiCr6P7O24
4
false
-0.612432
-0.275736
0.743141
true
-0.336187
1.47757
['Cr', 'Li', 'O', 'P']
mp-585354
LiCr2P3O10
4
false
-0.648993
-0.209012
0.879712
true
-0.389661
-0.136683
['Cr', 'Li', 'O', 'P']
mp-6075
Ba2Li(BO2)5
4
false
-1.164425
-0.196886
2.612537
true
0.011042
0.023727
['B', 'Ba', 'Li', 'O']
mp-673134
LiSn2P3O10
4
false
-0.485107
0.03889
1.161113
true
-0.156119
0.117824
['Li', 'O', 'P', 'Sn']
mp-684052
LiSn6P7O24
4
false
-0.417372
0.03425
0.946067
true
-0.012249
2.153838
['Li', 'O', 'P', 'Sn']
mp-753121
LiP(WO4)2
4
false
-0.377541
-0.321631
-0.600489
false
1.006061
-0.264203
['Li', 'O', 'P', 'W']
mp-754539
LiVSiO5
4
false
-0.785582
-0.161161
0.59892
true
-0.459832
-0.718525
['Li', 'O', 'Si', 'V']
mp-759040
LiMn2(PO3)5
4
true
-0.653546
-0.166715
2.100314
true
-0.551263
0.438688
['Li', 'Mn', 'O', 'P']
mp-758130
LiVP2O7
4
false
-0.779894
-0.156161
-0.752632
false
-0.46172
0.214849
['Li', 'O', 'P', 'V']
mp-774064
LiSb(PO4)2
4
false
-0.439719
0.057824
0.430932
true
-0.070937
-0.399627
['Li', 'O', 'P', 'Sb']
mp-859103
LiNi2(PO3)5
4
true
-0.429324
-0.022256
1.402159
true
-0.445202
0.375866
['Li', 'Ni', 'O', 'P']
mp-850438
LiVGeO5
4
false
-0.319429
-0.009125
0.697844
true
-0.195474
-0.65434
['Ge', 'Li', 'O', 'V']
mp-1190102
LiY(BH4)4
4
false
1.714499
0.811094
3.019675
true
-1.81925
-0.516338
['B', 'H', 'Li', 'Y']
mp-12240
Na2LiBe2F7
4
false
-1.491061
0.529726
3.836457
true
-0.949288
-0.399293
['Be', 'F', 'Li', 'Na']
mp-554108
LiRe(OF2)2
4
false
-0.70335
0.195994
1.260511
true
0.640678
-0.624724
['F', 'Li', 'O', 'Re']
mp-32244
LiNbWO6
4
false
-0.645594
-0.393545
0.803132
true
1.409939
-0.616543
['Li', 'Nb', 'O', 'W']
mp-1210400
Na3LiTi2F12
4
false
-1.68383
0.374288
2.364991
true
-0.759791
0.227592
['F', 'Li', 'Na', 'Ti']
mp-1197353
Ba4LiGa5Se12
4
false
0.554643
0.805668
0.30682
true
0.724522
2.437333
['Ba', 'Ga', 'Li', 'Se']
mp-1235439
LiBi2(IO)2
4
false
0.809763
0.814185
-0.868213
false
1.893297
-0.720249
['Bi', 'I', 'Li', 'O']
mp-1236076
LiTm2(ClO)2
4
false
-0.824012
0.307293
-0.868213
false
1.347708
-0.865744
['Cl', 'Li', 'O', 'Tm']
mp-1235682
LiNb2(PO5)2
4
false
-0.873433
-0.285899
-0.868213
false
-0.347486
-0.622699
['Li', 'Nb', 'O', 'P']
mp-1235441
LiZr2(SeO)2
4
false
-0.502894
-0.081587
-0.868213
false
1.02096
-0.89344
['Li', 'O', 'Se', 'Zr']
mp-1211135
LiNd(SO4)2
4
false
-0.46771
0.096746
2.765629
true
-0.417078
-0.185243
['Li', 'Nd', 'O', 'S']
mp-1211153
LiDy(SO4)2
4
false
-0.468972
0.100035
3.011618
true
-0.131522
-0.26243
['Dy', 'Li', 'O', 'S']
mp-1245342
LiLu(SO4)2
4
false
-0.457848
0.105306
3.030035
true
0.049141
-0.300067
['Li', 'Lu', 'O', 'S']
mp-1247025
LiPr(SO4)2
4
false
-0.467523
0.096135
2.704284
true
-0.493092
-0.156155
['Li', 'O', 'Pr', 'S']