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-759458 | LiV2F5 | 3 | false | -1.088986 | 0.176344 | 0.734001 | true | -0.281627 | -0.651069 | ['F', 'Li', 'V'] |
mp-758054 | LiAgF4 | 3 | false | 0.149056 | -0.17475 | -0.195653 | false | -0.103058 | -0.729342 | ['Ag', 'F', 'Li'] |
mp-756643 | LiVF3 | 3 | false | -1.089774 | 0.280262 | 0.796564 | true | -0.490623 | -0.507829 | ['F', 'Li', 'V'] |
mp-757063 | LiNi2O3 | 3 | true | 0.628325 | 0.3353 | -0.868213 | false | 1.231557 | -0.646989 | ['Li', 'Ni', 'O'] |
mp-757975 | LiMn2O4 | 3 | true | -0.0491 | -0.133209 | -0.423631 | false | 0.17017 | -0.805148 | ['Li', 'Mn', 'O'] |
mp-757391 | LiCr2O4 | 3 | false | -0.220444 | -0.219103 | -0.868213 | false | 0.092202 | -0.806682 | ['Cr', 'Li', 'O'] |
mp-7593 | RbLiF2 | 3 | false | -1.143302 | 0.749991 | 3.288753 | true | -0.165884 | -0.524005 | ['F', 'Li', 'Rb'] |
mp-7594 | CsLiF2 | 3 | false | -1.149466 | -1.212311 | 3.380161 | true | 0.301664 | -0.426226 | ['Cs', 'F', 'Li'] |
mp-757119 | LiCu2F5 | 3 | false | -0.112753 | 0.068782 | -0.688782 | false | -0.047688 | -0.641154 | ['Cu', 'F', 'Li'] |
mp-760701 | LiNbO3 | 3 | false | -0.978767 | -0.277705 | 1.449692 | true | 0.085251 | -0.506873 | ['Li', 'Nb', 'O'] |
mp-761275 | LiVF5 | 3 | false | -1.234282 | 0.360948 | 0.422536 | true | -0.501632 | -0.749544 | ['F', 'Li', 'V'] |
mp-759949 | LiCrF4 | 3 | false | -1.196947 | 0.293773 | 1.18427 | true | -0.446635 | 0.44087 | ['Cr', 'F', 'Li'] |
mp-760293 | LiMn2F5 | 3 | true | -1.096214 | 0.168772 | -0.868213 | false | -0.219005 | -0.644728 | ['F', 'Li', 'Mn'] |
mp-765781 | LiVF5 | 3 | false | -1.161942 | 0.380026 | 0.369113 | true | -0.480382 | -0.754662 | ['F', 'Li', 'V'] |
mp-765559 | LiAgF4 | 3 | false | 0.105766 | -0.186167 | 0.038622 | true | 0.494694 | -0.830594 | ['Ag', 'F', 'Li'] |
mp-763425 | LiMn2F7 | 3 | true | -0.964054 | 0.308742 | 0.092045 | true | -0.038931 | -0.589294 | ['F', 'Li', 'Mn'] |
mp-7638 | LiTa3O8 | 3 | false | -1.405217 | -0.69588 | 1.467432 | true | 2.953192 | -0.442014 | ['Li', 'O', 'Ta'] |
mp-765284 | LiMn2F5 | 3 | true | -1.080579 | 0.172895 | 1.341492 | true | -0.323217 | 0.005275 | ['F', 'Li', 'Mn'] |
mp-770537 | LiMn2O3 | 3 | true | -0.107834 | -0.185927 | -0.868213 | false | 0.45755 | -0.525241 | ['Li', 'Mn', 'O'] |
mp-777801 | LiFeF4 | 3 | true | -0.880023 | 0.434563 | 1.752489 | true | -0.473812 | -0.800656 | ['F', 'Fe', 'Li'] |
mp-777676 | LiVF3 | 3 | false | -1.122938 | 0.271515 | 0.81708 | true | -0.630788 | -0.453331 | ['F', 'Li', 'V'] |
mp-776264 | LiFeF4 | 3 | true | -0.936295 | 0.419723 | 1.362278 | true | -0.568479 | -0.779314 | ['F', 'Fe', 'Li'] |
mp-778405 | LiFe2F5 | 3 | true | -0.757864 | 0.308199 | 1.221239 | true | -0.292403 | -0.001509 | ['F', 'Fe', 'Li'] |
mp-779085 | LiMn2F5 | 3 | true | -1.112228 | 0.164548 | 1.035038 | true | -0.437083 | 0.729484 | ['F', 'Li', 'Mn'] |
mp-867824 | LiAg3F8 | 3 | false | 0.497393 | -0.541539 | -0.868213 | false | 0.780093 | -0.296888 | ['Ag', 'F', 'Li'] |
mp-977298 | LiBeH3 | 3 | false | 1.828292 | 1.102097 | 2.241827 | true | -1.963352 | -0.791949 | ['Be', 'H', 'Li'] |
mp-996961 | LiAuO2 | 3 | false | 0.84814 | 0.668669 | -0.121037 | false | 2.248833 | -0.920027 | ['Au', 'Li', 'O'] |
mp-753326 | LiAg2F6 | 3 | false | 0.370176 | -0.422205 | -0.868213 | false | 0.479087 | -0.876709 | ['Ag', 'F', 'Li'] |
mp-765566 | LiAg2F6 | 3 | false | 0.33966 | -0.430253 | -0.868213 | false | 0.603393 | -0.197135 | ['Ag', 'F', 'Li'] |
mp-757174 | LiMn2F6 | 3 | true | -1.051898 | 0.238857 | -0.656282 | false | 0.072084 | -0.377563 | ['F', 'Li', 'Mn'] |
mp-12403 | LiBF4 | 3 | false | -1.283935 | 0.124801 | 4.715125 | false | -1.025065 | -0.630198 | ['B', 'F', 'Li'] |
mp-776191 | LiFeF4 | 3 | true | -0.831404 | 0.447386 | 2.051427 | true | -0.894078 | -0.411142 | ['F', 'Fe', 'Li'] |
mp-10231 | LiMnSe2 | 3 | true | 1.164884 | -1.468473 | -0.868213 | false | 0.178809 | -0.975816 | ['Li', 'Mn', 'Se'] |
mp-1103047 | LiBeB | 3 | false | 2.164887 | 0.91741 | -0.868213 | false | -1.482324 | -0.903664 | ['B', 'Be', 'Li'] |
mp-1222324 | LiZnGe | 3 | false | 1.897431 | 1.285581 | -0.868213 | false | 0.702379 | -0.803642 | ['Ge', 'Li', 'Zn'] |
mp-1237264 | LiZrN2 | 3 | false | 0.99662 | -1.346074 | -0.868213 | false | 0.220166 | -1.089836 | ['Li', 'N', 'Zr'] |
mp-30477 | LiCaSn | 3 | false | 1.554329 | 1.18229 | -0.868213 | false | -0.064351 | -0.585729 | ['Ca', 'Li', 'Sn'] |
mp-12681 | LiMnTe2 | 3 | true | 1.600192 | 0.701708 | -0.868213 | false | 0.623286 | -0.91341 | ['Li', 'Mn', 'Te'] |
mp-25222 | LiMnO2 | 3 | true | 0.032075 | 0.026343 | -0.868213 | false | 0.32485 | -1.131879 | ['Li', 'Mn', 'O'] |
mp-753212 | LiVF6 | 3 | false | -1.031343 | 0.451593 | 1.332486 | true | -1.111795 | -0.84355 | ['F', 'Li', 'V'] |
mp-754912 | LiCuO2 | 3 | false | 0.693542 | 0.568031 | -0.868213 | false | 0.418879 | -1.12586 | ['Cu', 'Li', 'O'] |
mp-1371141 | LiMnF3 | 3 | true | -1.143897 | 0.261455 | 1.766844 | true | -0.288807 | -0.207596 | ['F', 'Li', 'Mn'] |
mp-765136 | LiMn8F33 | 3 | true | -0.489737 | 0.453753 | 0.124546 | true | -0.496619 | 2.183995 | ['F', 'Li', 'Mn'] |
mp-781739 | LiV8F33 | 3 | false | -1.113279 | 0.293624 | -0.081833 | false | -0.676162 | 2.407287 | ['F', 'Li', 'V'] |
mp-780844 | LiV8F33 | 3 | false | -1.08258 | 0.30172 | -0.257675 | false | -0.638816 | 2.334495 | ['F', 'Li', 'V'] |
mp-849574 | LiFe8F33 | 3 | true | -0.136857 | 0.585061 | -0.867807 | false | -0.581612 | 2.359046 | ['F', 'Fe', 'Li'] |
mp-698647 | LiVO2 | 3 | false | -0.532592 | -0.11691 | 0.096311 | true | 0.171061 | -0.377471 | ['Li', 'O', 'V'] |
mp-1185175 | Li(Mg4Al3)4 | 3 | false | 2.153916 | 1.376999 | -0.868213 | false | -1.135554 | 0.442542 | ['Al', 'Li', 'Mg'] |
mp-1211056 | LiMoN2 | 3 | false | 1.433724 | -0.217974 | -0.868213 | false | 1.277425 | -1.127251 | ['Li', 'Mo', 'N'] |
mp-1206759 | LiZrS2 | 3 | false | 0.254049 | 0.246896 | -0.868213 | false | -0.035456 | -1.02767 | ['Li', 'S', 'Zr'] |
mp-1207212 | LiHfS2 | 3 | false | 0.279399 | 0.151342 | -0.868213 | false | 1.397742 | -1.033225 | ['Hf', 'Li', 'S'] |
mp-1206642 | LiWN2 | 3 | false | 1.486906 | -3.292633 | -0.868213 | false | 3.409951 | -1.119565 | ['Li', 'N', 'W'] |
mp-1235941 | LiTiO2 | 3 | false | -1.011715 | -0.157065 | -0.868213 | false | -0.008178 | -1.126798 | ['Li', 'O', 'Ti'] |
mp-25273 | LiMo3O8 | 3 | false | 0.13397 | -0.215872 | -0.868213 | false | 0.381829 | -0.769017 | ['Li', 'Mo', 'O'] |
mp-756371 | LiMn2O4 | 3 | true | -0.052672 | -0.134151 | -0.658381 | false | 0.231779 | -0.814881 | ['Li', 'Mn', 'O'] |
mp-754742 | Li(CoO2)2 | 3 | true | 0.636885 | 0.215875 | -0.868213 | false | 0.732218 | -1.051282 | ['Co', 'Li', 'O'] |
mp-754803 | Li(FeO2)2 | 3 | true | 0.366439 | 0.033747 | -0.868213 | false | 0.219527 | -0.808715 | ['Fe', 'Li', 'O'] |
mp-755693 | LiFeF4 | 3 | true | -0.861646 | 0.43941 | 1.537714 | true | -0.709139 | -0.496113 | ['F', 'Fe', 'Li'] |
mp-757100 | LiCoS2 | 3 | true | 1.121203 | 0.578177 | -0.493169 | false | -0.212496 | -1.05655 | ['Co', 'Li', 'S'] |
mp-756773 | Li(CoO2)2 | 3 | true | 0.561317 | 0.195945 | -0.464122 | false | 0.615579 | -0.850463 | ['Co', 'Li', 'O'] |
mp-998230 | LiSnCl3 | 3 | false | 0.326563 | 0.959621 | -0.86801 | false | -0.538749 | -0.860399 | ['Cl', 'Li', 'Sn'] |
mp-1078358 | LiOsO3 | 3 | false | 0.252389 | -0.018359 | -0.868213 | false | 3.014814 | -0.953381 | ['Li', 'O', 'Os'] |
mp-23736 | LiMgH3 | 3 | false | 1.777227 | 1.211011 | -0.867942 | false | -1.688925 | -0.970064 | ['H', 'Li', 'Mg'] |
mp-3666 | LiTaO3 | 3 | false | -1.266736 | -0.456109 | 1.637247 | true | 2.471519 | -0.934275 | ['Li', 'O', 'Ta'] |
mp-3731 | LiNbO3 | 3 | false | -1.018272 | -0.288124 | 1.390446 | true | 0.55027 | 0.002099 | ['Li', 'Nb', 'O'] |
mp-759066 | LiAgF3 | 3 | false | -0.031546 | -0.391542 | -0.868213 | false | 0.417873 | -0.861543 | ['Ag', 'F', 'Li'] |
mp-758052 | LiCuF3 | 3 | false | -0.386228 | 0.124756 | -0.868213 | false | 0.301157 | -0.947094 | ['Cu', 'F', 'Li'] |
mp-752764 | LiVF3 | 3 | false | -1.179886 | 0.256497 | 0.929275 | true | -0.133645 | -0.927864 | ['F', 'Li', 'V'] |
mp-8007 | LiUO3 | 3 | false | -1.512241 | -0.487459 | -0.568191 | false | 2.615823 | -0.871369 | ['Li', 'O', 'U'] |
mp-8189 | LiReO3 | 3 | false | -0.144007 | -0.193739 | -0.868213 | false | 2.63906 | -0.93761 | ['Li', 'O', 'Re'] |
mp-998591 | LiSnCl3 | 3 | false | 0.314991 | 0.956569 | 1.488151 | true | -0.47479 | -0.506402 | ['Cl', 'Li', 'Sn'] |
mp-1211505 | LiUBr4 | 3 | false | 0.263803 | 0.653349 | -0.867942 | false | 0.650585 | 0.48154 | ['Br', 'Li', 'U'] |
mp-1176528 | LiVF6 | 3 | false | -1.038581 | 0.449684 | 1.397081 | true | -0.791382 | -0.596162 | ['F', 'Li', 'V'] |
mp-756130 | LiMnF3 | 3 | true | -1.106481 | 0.271323 | 1.572449 | true | -0.400163 | -0.514837 | ['F', 'Li', 'Mn'] |
mp-1001615 | LiZrSe2 | 3 | false | 0.448219 | -2.242593 | -0.868213 | false | 1.017708 | -1.005209 | ['Li', 'Se', 'Zr'] |
mp-10189 | LiTiTe2 | 3 | false | 1.031865 | 0.643694 | -0.868213 | false | 1.096803 | -0.962345 | ['Li', 'Te', 'Ti'] |
mp-1101998 | LiFeAs | 3 | true | 1.933795 | 0.593268 | -0.868213 | false | 1.600269 | -0.808132 | ['As', 'Fe', 'Li'] |
mp-1206595 | LiTiSe2 | 3 | false | 0.564889 | 0.469385 | -0.868213 | false | 0.632205 | -1.020901 | ['Li', 'Se', 'Ti'] |
mp-1206637 | LiVSe2 | 3 | false | 0.976504 | -1.475084 | -0.868213 | false | 0.918701 | -1.036181 | ['Li', 'Se', 'V'] |
mp-1207005 | LiTaSe2 | 3 | false | 1.082262 | -3.94988 | -0.868213 | false | 2.641733 | -1.022771 | ['Li', 'Se', 'Ta'] |
mp-1206373 | LiHfSe2 | 3 | false | 0.54093 | -3.843087 | -0.868213 | false | 2.345401 | -1.011248 | ['Hf', 'Li', 'Se'] |
mp-1222682 | Li(BC)2 | 3 | false | 2.172692 | 0.154708 | -0.868213 | false | -1.224432 | -1.106837 | ['B', 'C', 'Li'] |
mp-1222716 | Li(TaS2)2 | 3 | false | 0.552244 | -0.064622 | -0.868213 | false | 1.86812 | -0.873827 | ['Li', 'S', 'Ta'] |
mp-1236294 | LiCe2O3 | 3 | false | -1.178633 | -0.156413 | -0.868213 | false | 1.893385 | -0.993912 | ['Ce', 'Li', 'O'] |
mp-1235976 | LiHo2O3 | 3 | false | -1.296265 | -0.057907 | -0.868213 | false | 3.089051 | -1.017637 | ['Ho', 'Li', 'O'] |
mp-19755 | Li(TiS2)3 | 3 | false | 0.365158 | 0.171972 | -0.868213 | false | -0.767318 | -0.60653 | ['Li', 'S', 'Ti'] |
mp-22716 | LiCu2P | 3 | false | 1.805803 | -0.384697 | -0.868213 | false | 0.979544 | -0.934678 | ['Cu', 'Li', 'P'] |
mp-2365577 | LiNiS2 | 3 | true | 1.212697 | 0.700469 | -0.868213 | false | -0.06079 | -0.898085 | ['Li', 'Ni', 'S'] |
mp-27683 | LiSnS2 | 3 | false | 1.157695 | 0.814395 | -0.868213 | false | 0.11649 | -1.006267 | ['Li', 'S', 'Sn'] |
mp-4226 | LiCrS2 | 3 | false | 0.794067 | 0.309136 | -0.430605 | false | -0.346038 | -1.055627 | ['Cr', 'Li', 'S'] |
mp-7543 | LiVS2 | 3 | false | 0.702676 | 0.326317 | -0.868213 | false | -0.375982 | -1.054651 | ['Li', 'S', 'V'] |
mp-753946 | LiCoS2 | 3 | true | 1.069858 | 0.564636 | -0.476377 | false | 0.048496 | -0.912014 | ['Co', 'Li', 'S'] |
mp-756381 | LiFe2O3 | 3 | true | 0.305402 | -0.010019 | -0.868213 | false | 0.620026 | -1.067317 | ['Fe', 'Li', 'O'] |
mp-755570 | Li(NiS)2 | 3 | true | 1.302935 | 0.620471 | -0.868213 | false | 0.473966 | -1.035477 | ['Li', 'Ni', 'S'] |
mp-756094 | LiFeS2 | 3 | true | 1.115392 | 0.479691 | -0.868213 | false | -0.073219 | -1.071001 | ['Fe', 'Li', 'S'] |
mp-759173 | LiV3O8 | 3 | false | -0.320205 | -0.207859 | 0.042685 | true | -0.507762 | -0.776882 | ['Li', 'O', 'V'] |
mp-8132 | Li(TiSe2)3 | 3 | false | 0.586019 | 0.342062 | -0.868213 | false | 0.27273 | -0.518193 | ['Li', 'Se', 'Ti'] |
mp-9615 | LiTiS2 | 3 | false | 0.327102 | 0.313471 | -0.868213 | false | -0.421125 | -1.055408 | ['Li', 'S', 'Ti'] |
mp-1001786 | LiScS2 | 3 | false | -0.050973 | 0.327139 | 0.137749 | true | -0.70465 | -1.03187 | ['Li', 'S', 'Sc'] |
mp-1001784 | LiTiS2 | 3 | false | 0.330673 | 0.314413 | -0.868213 | false | -0.471869 | -1.050856 | ['Li', 'S', 'Ti'] |
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