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-1212335
|
K2LiTe2
| 3 | false | 2.034659 | 1.468463 | -0.868145 | false | -2.395637 | 8.38363 |
['K', 'Li', 'Te']
|
mp-1211300
|
Li(HO)2
| 3 | false | 1.148118 | 0.762477 | -0.868213 | false | -1.935726 | -1.009004 |
['H', 'Li', 'O']
|
mp-1211991
|
K2LiS2
| 3 | false | 2.016131 | 1.348092 | -0.868213 | false | -1.884671 | -0.471285 |
['K', 'Li', 'S']
|
mp-1222276
|
LiHoSe2
| 3 | false | 0.107136 | -3.067458 | -0.767461 | false | 1.473911 | -0.972523 |
['Ho', 'Li', 'Se']
|
mp-1222275
|
LiTlO2
| 3 | false | 0.616261 | 0.672974 | -0.868213 | false | 2.977516 | -1.095876 |
['Li', 'O', 'Tl']
|
mp-1222274
|
LiSmS2
| 3 | false | -0.012334 | 0.454395 | -0.693251 | false | 0.313064 | -0.98644 |
['Li', 'S', 'Sm']
|
mp-1222273
|
LiYSe2
| 3 | false | 0.098439 | -2.158127 | -0.740377 | false | 0.506339 | -0.968172 |
['Li', 'Se', 'Y']
|
mp-1222286
|
LiErS2
| 3 | false | -0.055589 | 0.453931 | -0.634208 | false | 0.815689 | -1.008187 |
['Er', 'Li', 'S']
|
mp-1222301
|
LiTiO2
| 3 | false | -1.073517 | -0.173364 | -0.868213 | false | 0.224703 | -1.136283 |
['Li', 'O', 'Ti']
|
mp-1222334
|
LiCoO2
| 3 | true | 0.483776 | 0.292617 | -0.868213 | false | 0.633231 | -1.138229 |
['Co', 'Li', 'O']
|
mp-1222395
|
LiAsSe2
| 3 | false | 1.56362 | -1.36507 | -0.729543 | false | 0.798339 | -1.005571 |
['As', 'Li', 'Se']
|
mp-1222281
|
LiSmSe2
| 3 | false | 0.11794 | -2.836232 | -0.825691 | false | 1.031475 | -0.952532 |
['Li', 'Se', 'Sm']
|
mp-1222292
|
LiErSe2
| 3 | false | 0.114416 | -3.141273 | -0.757372 | false | 1.554538 | -0.975955 |
['Er', 'Li', 'Se']
|
mp-1222312
|
LiEuS2
| 3 | false | 0.294969 | 0.131444 | -0.868213 | false | 0.319174 | -0.985165 |
['Eu', 'Li', 'S']
|
mp-1222393
|
LiVO2
| 3 | false | -0.413279 | -0.085444 | -0.868213 | false | 0.264922 | -1.134205 |
['Li', 'O', 'V']
|
mp-1222402
|
LiGdSe2
| 3 | false | 0.129914 | -3.824224 | -0.868213 | false | 1.236243 | -0.962246 |
['Gd', 'Li', 'Se']
|
mp-1222282
|
LiNdSe2
| 3 | false | 0.137146 | -2.808324 | -0.868213 | false | 0.849862 | -0.942933 |
['Li', 'Nd', 'Se']
|
mp-1222302
|
LiFeO2
| 3 | true | 0.163659 | 0.11124 | -0.798269 | false | 0.403784 | -1.133759 |
['Fe', 'Li', 'O']
|
mp-1222306
|
LiGaO2
| 3 | false | -0.189172 | 0.412929 | -0.868213 | false | 0.955556 | -1.137534 |
['Ga', 'Li', 'O']
|
mp-1222337
|
LiGdS2
| 3 | false | -0.046031 | -0.233258 | -0.868213 | false | 0.522783 | -0.996561 |
['Gd', 'Li', 'S']
|
mp-1222294
|
LiNdS2
| 3 | false | 0.015374 | 0.458108 | -0.689663 | false | 0.132747 | -0.97669 |
['Li', 'Nd', 'S']
|
mp-1222320
|
LiInSe2
| 3 | false | 1.212714 | -2.028556 | -0.868213 | false | 1.012675 | -0.983384 |
['In', 'Li', 'Se']
|
mp-1222277
|
LiSbSe2
| 3 | false | 1.425819 | -2.199229 | -0.64213 | false | 0.911808 | -0.969362 |
['Li', 'Sb', 'Se']
|
mp-1222287
|
LiTbSe2
| 3 | false | 0.141627 | 0.594057 | -0.79529 | false | 1.307584 | -0.965995 |
['Li', 'Se', 'Tb']
|
mp-1222291
|
LiSiAg2
| 3 | false | 2.139521 | 1.158568 | -0.868213 | false | 1.893264 | -1.055415 |
['Ag', 'Li', 'Si']
|
mp-1222309
|
LiDySe2
| 3 | false | 0.1019 | -3.003589 | -0.772878 | false | 1.390818 | -0.968863 |
['Dy', 'Li', 'Se']
|
mp-1222313
|
LiDyS2
| 3 | false | -0.048085 | 0.452236 | -0.662985 | false | 0.663941 | -1.002 |
['Dy', 'Li', 'S']
|
mp-1222394
|
LiBiTe2
| 3 | false | 1.455128 | 1.045863 | -0.868145 | false | 1.774924 | -0.885353 |
['Bi', 'Li', 'Te']
|
mp-1222278
|
LiIO
| 3 | false | 1.733149 | 1.18527 | -0.868213 | false | 0.311752 | -1.067736 |
['I', 'Li', 'O']
|
mp-1222279
|
LiHoS2
| 3 | false | -0.049617 | 0.453333 | -0.649443 | false | 0.737397 | -1.004942 |
['Ho', 'Li', 'S']
|
mp-1222285
|
LiSbTe2
| 3 | false | 1.501594 | 1.040784 | -0.749112 | false | 1.209746 | -0.906977 |
['Li', 'Sb', 'Te']
|
mp-1222298
|
LiPrS2
| 3 | false | 0.03647 | 0.461689 | -0.684991 | false | 0.036534 | -0.97101 |
['Li', 'Pr', 'S']
|
mp-1245584
|
LiPdN
| 3 | false | 2.095653 | -1.24293 | -0.868213 | false | 1.41783 | -1.134098 |
['Li', 'N', 'Pd']
|
mp-1245582
|
LiPdN
| 3 | false | 2.230868 | -1.20727 | -0.868213 | false | 1.392229 | -1.133415 |
['Li', 'N', 'Pd']
|
mp-2894145
|
LiMg6Mo
| 3 | false | 2.357285 | 1.343041 | -0.868213 | false | -0.79386 | -0.77298 |
['Li', 'Mg', 'Mo']
|
mp-756784
|
LiSbS2
| 3 | false | 1.211191 | 0.81984 | -0.863338 | false | 0.136454 | -1.004318 |
['Li', 'S', 'Sb']
|
mp-675460
|
LiTiCl3
| 3 | false | 0.397505 | -0.316753 | -0.868213 | false | -1.071286 | -0.878554 |
['Cl', 'Li', 'Ti']
|
mp-753506
|
LiBiS2
| 3 | false | 1.159915 | 0.823651 | -0.58566 | false | 1.049426 | -0.985679 |
['Bi', 'Li', 'S']
|
mp-755552
|
LiYS2
| 3 | false | -0.041808 | 0.316744 | -0.613151 | false | -0.341544 | -1.001378 |
['Li', 'S', 'Y']
|
mp-1091362
|
Li(NdSi)2
| 3 | false | 1.547739 | 0.65312 | -0.868213 | false | 0.781608 | -0.552618 |
['Li', 'Nd', 'Si']
|
mp-569331
|
Li(Sn3Pd)2
| 3 | false | 1.800931 | 0.842607 | -0.868213 | false | 2.805148 | -0.112854 |
['Li', 'Pd', 'Sn']
|
mp-7350
|
Li(YSi)2
| 3 | false | 1.490353 | 0.435933 | -0.868213 | false | -0.018545 | -0.617487 |
['Li', 'Si', 'Y']
|
mp-975044
|
Li(SiRh)2
| 3 | false | 1.37315 | 0.305768 | -0.868213 | false | 1.950017 | -0.851202 |
['Li', 'Rh', 'Si']
|
mp-754345
|
LiTaO3
| 3 | false | -1.169211 | -0.430389 | 0.865696 | true | 1.970986 | -0.900325 |
['Li', 'O', 'Ta']
|
mp-1018786
|
LiMnSb
| 3 | true | 1.862592 | -2.107179 | -0.868213 | false | 0.542961 | -0.852099 |
['Li', 'Mn', 'Sb']
|
mp-1095149
|
LiLaBi2
| 3 | false | 1.196114 | -8.963662 | -0.868213 | false | 2.957888 | -0.576458 |
['Bi', 'La', 'Li']
|
mp-1176614
|
LiMnP
| 3 | true | 1.48628 | 0.336231 | -0.868213 | false | 0.028418 | -1.003371 |
['Li', 'Mn', 'P']
|
mp-1205315
|
LiBiO2
| 3 | false | 0.1923 | 0.451012 | -0.34888 | false | 2.489119 | -0.919898 |
['Bi', 'Li', 'O']
|
mp-1275975
|
LiV3O4
| 3 | false | -0.331295 | -0.324048 | -0.776263 | false | 0.612006 | -0.778155 |
['Li', 'O', 'V']
|
mp-20049
|
LiFeP
| 3 | true | 1.454423 | 0.394757 | -0.868213 | false | 0.145992 | -1.011576 |
['Fe', 'Li', 'P']
|
mp-20698
|
LiCoAs
| 3 | true | 1.633633 | -0.963654 | -0.868213 | false | 1.203973 | -0.994857 |
['As', 'Co', 'Li']
|
mp-21471
|
LiFeAs
| 3 | true | 1.690152 | 0.529012 | -0.868213 | false | 0.936573 | -0.981727 |
['As', 'Fe', 'Li']
|
mp-21284
|
LiMnAs
| 3 | true | 1.840422 | 0.501716 | -0.868213 | false | 0.707195 | -0.965248 |
['As', 'Li', 'Mn']
|
mp-23364
|
CsLiCl2
| 3 | false | -0.146699 | -1.386905 | 2.539546 | true | -0.449259 | -0.581686 |
['Cl', 'Cs', 'Li']
|
mp-23856
|
LiHO
| 3 | false | 0.214591 | 0.603812 | 1.844033 | true | -1.487759 | -1.087706 |
['H', 'Li', 'O']
|
mp-23057
|
CsLiBr2
| 3 | false | 0.041002 | 1.107761 | 1.933274 | true | -0.014013 | -0.467588 |
['Br', 'Cs', 'Li']
|
mp-2468774
|
LiCuS
| 3 | false | 1.199157 | 0.87368 | -0.165861 | false | 0.15506 | -0.744196 |
['Cu', 'Li', 'S']
|
mp-504691
|
LiMnP
| 3 | true | 1.619381 | 0.371334 | -0.868213 | false | -0.049771 | -0.995907 |
['Li', 'Mn', 'P']
|
mp-4495
|
KLiTe
| 3 | false | 0.841374 | 1.162597 | 0.765892 | true | -0.370091 | -0.717306 |
['K', 'Li', 'Te']
|
mp-571587
|
Na2LiN
| 3 | false | 2.393279 | 1.231982 | -0.578822 | false | -1.053848 | -0.943072 |
['Li', 'N', 'Na']
|
mp-753848
|
Li(CuO)3
| 3 | false | 0.947798 | 0.584586 | -0.868213 | false | 1.278061 | -0.822098 |
['Cu', 'Li', 'O']
|
mp-754516
|
LiNiP
| 3 | true | 1.446031 | -0.340184 | -0.868213 | false | 0.137618 | -1.003954 |
['Li', 'Ni', 'P']
|
mp-9250
|
RbLiSe
| 3 | false | 0.70027 | 1.105869 | 0.695135 | true | -0.117512 | -0.778404 |
['Li', 'Rb', 'Se']
|
mp-8751
|
RbLiS
| 3 | false | 0.69241 | 1.041661 | 0.990417 | true | -0.554768 | -0.8295 |
['Li', 'Rb', 'S']
|
mp-9562
|
LiBeAs
| 3 | false | 1.645406 | 0.974736 | -0.185903 | false | -0.165737 | -0.989335 |
['As', 'Be', 'Li']
|
mp-8756
|
KLiSe
| 3 | false | 0.671448 | 1.08368 | 0.841388 | true | -0.609256 | -0.816005 |
['K', 'Li', 'Se']
|
mp-8452
|
NaLiS
| 3 | false | 0.668081 | 1.000313 | 0.664869 | true | -1.187875 | -0.937088 |
['Li', 'Na', 'S']
|
mp-8430
|
KLiS
| 3 | false | 0.651777 | 1.016357 | 1.201739 | true | -1.165783 | -0.8651 |
['K', 'Li', 'S']
|
mp-9915
|
LiBeP
| 3 | false | 1.532446 | 0.872858 | -0.083797 | false | -1.171625 | -1.013033 |
['Be', 'Li', 'P']
|
mp-1176780
|
LiCoS2
| 3 | true | 1.069832 | 0.564629 | -0.456877 | false | 0.013698 | -0.907516 |
['Co', 'Li', 'S']
|
mp-1176628
|
LiMnF4
| 3 | true | -1.037663 | 0.359526 | 0.55308 | true | -0.083664 | -0.873429 |
['F', 'Li', 'Mn']
|
mp-1176637
|
LiMnF4
| 3 | true | -0.995872 | 0.370547 | 1.068351 | true | -0.30807 | -0.434338 |
['F', 'Li', 'Mn']
|
mp-1190169
|
Li(C3N2)2
| 3 | false | 2.294564 | -0.246762 | -0.642943 | false | -1.675827 | -0.198427 |
['C', 'Li', 'N']
|
mp-1190655
|
LiBH4
| 3 | false | 2.546157 | 1.138202 | -0.231945 | false | -2.401115 | 1.350213 |
['B', 'H', 'Li']
|
mp-1190940
|
LiC2N3
| 3 | false | 1.88254 | -0.159302 | 2.294911 | true | -1.539939 | -0.271827 |
['C', 'Li', 'N']
|
mp-1276026
|
LiVO2
| 3 | false | -0.560273 | -0.12421 | -0.857041 | false | 0.146285 | -0.803795 |
['Li', 'O', 'V']
|
mp-1247150
|
LiMn6N7
| 3 | true | 1.858897 | -0.359516 | -0.868213 | false | 0.822294 | 0.435954 |
['Li', 'Mn', 'N']
|
mp-1284576
|
LiCr2O4
| 3 | false | -0.248374 | -0.226469 | -0.185429 | false | 0.103067 | -0.808477 |
['Cr', 'Li', 'O']
|
mp-2411702
|
LiFeF4
| 3 | true | -0.923823 | 0.423012 | 1.697712 | true | -0.453546 | -0.804969 |
['F', 'Fe', 'Li']
|
mp-3941
|
LiYF4
| 3 | false | -2.270734 | -0.762516 | 4.156114 | false | 0.22017 | -0.834177 |
['F', 'Li', 'Y']
|
mp-557189
|
LiPO3
| 3 | false | -0.799005 | 0.04162 | 3.047301 | true | -0.935879 | 2.265655 |
['Li', 'O', 'P']
|
mp-554442
|
LiAuF4
| 3 | false | -0.049677 | 0.904824 | 0.5392 | true | 1.188105 | -0.266669 |
['Au', 'F', 'Li']
|
mp-694894
|
LiMn12O24
| 3 | true | 0.168874 | -0.225067 | -0.868213 | false | 0.224586 | 1.22669 |
['Li', 'Mn', 'O']
|
mp-752545
|
LiMn2F7
| 3 | true | -0.902756 | 0.324908 | 0.458219 | true | -0.539143 | -0.424537 |
['F', 'Li', 'Mn']
|
mp-754337
|
LiVF4
| 3 | false | -1.37618 | 0.274027 | 0.787085 | true | -0.165669 | -0.871608 |
['F', 'Li', 'V']
|
mp-754727
|
LiNiS2
| 3 | true | 1.213116 | 0.70058 | -0.868213 | false | -0.048582 | -0.899772 |
['Li', 'Ni', 'S']
|
mp-755554
|
LiFeF4
| 3 | true | -0.931866 | 0.420891 | 1.718228 | true | -0.059467 | -0.874656 |
['F', 'Fe', 'Li']
|
mp-776616
|
LiV2F7
| 3 | false | -1.28344 | 0.229044 | 0.677463 | true | -0.672908 | -0.393196 |
['F', 'Li', 'V']
|
mp-776339
|
LiFeF4
| 3 | true | -0.851667 | 0.442042 | 1.427821 | true | -0.34408 | -0.826871 |
['F', 'Fe', 'Li']
|
mp-777151
|
LiFe2F7
| 3 | true | -0.777864 | 0.398002 | 1.592762 | true | -0.577089 | -0.402534 |
['F', 'Fe', 'Li']
|
mp-769019
|
Li(BiO2)2
| 3 | false | 0.381005 | 0.417266 | -0.868213 | false | 2.755278 | -0.046426 |
['Bi', 'Li', 'O']
|
mp-1120719
|
LiSiC2
| 3 | false | 2.280213 | 0.269271 | -0.868213 | false | -1.021271 | -0.983512 |
['C', 'Li', 'Si']
|
mp-1211444
|
Li(ClO2)2
| 3 | false | 1.507134 | 0.883496 | -0.868213 | false | -1.782831 | 0.014941 |
['Cl', 'Li', 'O']
|
mp-29754
|
SrLiN
| 3 | false | 1.487413 | -0.647525 | -0.693928 | false | -0.289238 | -0.924354 |
['Li', 'N', 'Sr']
|
mp-781864
|
LiCu2F5
| 3 | false | -0.091617 | 0.074357 | -0.393974 | false | -0.864262 | 2.335325 |
['Cu', 'F', 'Li']
|
mp-30959
|
LiHS
| 3 | false | 1.144093 | 0.92725 | 1.731905 | true | -1.563362 | -0.152301 |
['H', 'Li', 'S']
|
mp-1211639
|
LiCa11Sb9
| 3 | false | 0.975142 | 0.9513 | -0.376844 | false | 0.259866 | 5.915543 |
['Ca', 'Li', 'Sb']
|
mp-559701
|
LiV2F6
| 3 | false | -1.292135 | 0.180536 | -0.868213 | false | -0.044809 | -0.658022 |
['F', 'Li', 'V']
|
mp-541669
|
LiFe2F6
| 3 | true | -0.821148 | 0.34433 | -0.309134 | false | 0.123001 | -0.671102 |
['F', 'Fe', 'Li']
|
mp-757118
|
LiMn2F6
| 3 | true | -1.041335 | 0.241643 | -0.868213 | false | -0.133396 | -0.614803 |
['F', 'Li', 'Mn']
|
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