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-977561 | LiTaIr2 | 3 | false | 1.401671 | -9.38538 | -0.868213 | false | 8.555285 | -1.072207 | ['Ir', 'Li', 'Ta'] |
mp-977542 | LiTbTl2 | 3 | false | 1.820996 | 1.200081 | -0.868213 | false | 4.064397 | -0.957711 | ['Li', 'Tb', 'Tl'] |
mp-977563 | LiNbIr2 | 3 | false | 1.635141 | -0.183422 | -0.868213 | false | 6.752133 | -1.070395 | ['Ir', 'Li', 'Nb'] |
mp-977539 | LiNd2Ru | 3 | false | 2.005404 | -4.217487 | -0.868213 | false | 2.309694 | -0.974187 | ['Li', 'Nd', 'Ru'] |
mp-977570 | LiPr2Os | 3 | false | 2.102745 | -6.188944 | -0.868213 | false | 3.229197 | -0.970366 | ['Li', 'Os', 'Pr'] |
mp-977583 | LiNpIr2 | 3 | false | 1.731964 | -11.795891 | -0.868213 | false | 8.036575 | -1.046993 | ['Ir', 'Li', 'Np'] |
mp-982667 | LiAl2Os | 3 | false | 1.643505 | -3.020966 | -0.868213 | false | 2.530657 | -1.07829 | ['Al', 'Li', 'Os'] |
mp-982974 | LiBeAu2 | 3 | false | 1.804891 | 1.130088 | -0.868213 | false | 6.030127 | -1.084161 | ['Au', 'Be', 'Li'] |
mp-982666 | LiAl2Tc | 3 | false | 1.823603 | -1.013481 | -0.868213 | false | 0.613094 | -1.074875 | ['Al', 'Li', 'Tc'] |
mp-983444 | LiPmZn2 | 3 | false | 1.875529 | -1.575219 | -0.868213 | false | 1.429297 | -1.007825 | ['Li', 'Pm', 'Zn'] |
mp-1045384 | Li(TiS2)2 | 3 | false | 0.373183 | 0.217384 | -0.868213 | false | -0.558538 | -0.478521 | ['Li', 'S', 'Ti'] |
mp-1040470 | Li(FeS2)2 | 3 | true | 1.286401 | 0.410598 | -0.868213 | false | -0.120373 | -0.575001 | ['Fe', 'Li', 'S'] |
mp-1045401 | Li(MnS2)2 | 3 | true | 1.044329 | 0.289391 | -0.868213 | false | -0.3442 | -0.511815 | ['Li', 'Mn', 'S'] |
mp-1045397 | Li(NiS2)2 | 3 | true | 1.357827 | 0.652424 | -0.868213 | false | -0.031925 | -0.583923 | ['Li', 'Ni', 'S'] |
mp-1045358 | Li(CrS2)2 | 3 | false | 0.973634 | 0.23004 | -0.868213 | false | -0.357098 | -0.525004 | ['Cr', 'Li', 'S'] |
mp-1097024 | Li(CoS2)2 | 3 | true | 1.2662 | 0.516074 | -0.868213 | false | 0.019362 | -0.595977 | ['Co', 'Li', 'S'] |
mp-1176715 | LiFeS2 | 3 | true | 1.171972 | 0.494613 | -0.868213 | false | -0.071225 | -0.570102 | ['Fe', 'Li', 'S'] |
mp-1176523 | LiVO2 | 3 | false | -0.558576 | -0.123763 | 0.172688 | true | 0.328758 | -0.831724 | ['Li', 'O', 'V'] |
mp-1176776 | LiCoS2 | 3 | true | 1.124848 | 0.579138 | -0.314077 | false | 0.017525 | -0.577884 | ['Co', 'Li', 'S'] |
mp-14476 | LiRhO2 | 3 | false | 0.469668 | 0.272149 | 0.014112 | true | 1.635635 | -0.798991 | ['Li', 'O', 'Rh'] |
mp-19394 | LiV2O4 | 3 | false | -0.558617 | -0.261107 | -0.868213 | false | 0.25487 | -0.836971 | ['Li', 'O', 'V'] |
mp-22584 | LiMn2O4 | 3 | true | -0.054089 | -0.134524 | -0.868213 | false | 0.550893 | -0.100766 | ['Li', 'Mn', 'O'] |
mp-25385 | Li(CuO2)2 | 3 | false | 0.970102 | 0.555287 | -0.868213 | false | 0.565083 | -0.82484 | ['Cu', 'Li', 'O'] |
mp-25387 | Li(MoO2)2 | 3 | false | 0.221995 | -0.201285 | -0.868213 | false | 1.401199 | -0.806909 | ['Li', 'Mo', 'O'] |
mp-25383 | Li(CoO2)2 | 3 | true | 0.571982 | 0.198758 | -0.868213 | false | 0.861544 | 0.199434 | ['Co', 'Li', 'O'] |
mp-25386 | Li(FeO2)2 | 3 | true | 0.310377 | 0.018962 | -0.868213 | false | 0.178035 | -0.802084 | ['Fe', 'Li', 'O'] |
mp-25388 | Li(NiO2)2 | 3 | true | 0.861405 | 0.387273 | -0.868213 | false | 0.587821 | -0.847982 | ['Li', 'Ni', 'O'] |
mp-504103 | Li(WO2)2 | 3 | false | 0.183486 | -0.386564 | -0.868213 | false | 2.821685 | -0.710228 | ['Li', 'O', 'W'] |
mp-5670 | LiTi2O4 | 3 | false | -1.399694 | -0.384405 | -0.868213 | false | -0.008698 | -0.810462 | ['Li', 'O', 'Ti'] |
mp-6944 | LiTiO2 | 3 | false | -1.07517 | -0.1738 | -0.868213 | false | 0.188648 | -0.82524 | ['Li', 'O', 'Ti'] |
mp-753385 | LiAg2F4 | 3 | false | 0.28955 | -0.77249 | -0.868213 | false | 0.722534 | -0.645165 | ['Ag', 'F', 'Li'] |
mp-755709 | LiFeO2 | 3 | true | 0.033342 | 0.076872 | 0.270528 | true | 0.407081 | -0.821062 | ['Fe', 'Li', 'O'] |
mp-755414 | LiTiS2 | 3 | false | 0.365459 | 0.323587 | -0.868213 | false | -0.433451 | -0.502843 | ['Li', 'S', 'Ti'] |
mp-756362 | LiCrO2 | 3 | false | -0.476488 | -0.143398 | 1.367086 | true | 0.372557 | -0.833205 | ['Cr', 'Li', 'O'] |
mp-772214 | LiZr2O4 | 3 | false | -1.408571 | -0.440813 | -0.868213 | false | 0.457495 | -0.690128 | ['Li', 'O', 'Zr'] |
mp-849273 | LiCoO2 | 3 | true | 0.251831 | 0.231447 | -0.868213 | false | 0.931362 | -0.873102 | ['Co', 'Li', 'O'] |
mp-1236342 | Li(SiO2)5 | 3 | false | -0.889685 | -0.119692 | -0.868213 | false | -1.518589 | -0.242674 | ['Li', 'O', 'Si'] |
mp-675370 | LiMnO2 | 3 | true | -0.187647 | -0.031604 | -0.260993 | false | 0.179566 | 0.330033 | ['Li', 'Mn', 'O'] |
mp-1222573 | LiTa6O15 | 3 | false | -1.325202 | -0.753803 | -0.868213 | false | 2.422847 | 0.495498 | ['Li', 'O', 'Ta'] |
mp-644419 | LiHS | 3 | false | 1.143133 | 0.926997 | 1.714369 | true | -1.561706 | -0.696174 | ['H', 'Li', 'S'] |
mp-760378 | LiTi2O4 | 3 | false | -1.354015 | -0.372358 | -0.868213 | false | -0.001749 | -0.811647 | ['Li', 'O', 'Ti'] |
mp-1176579 | LiSbS | 3 | false | 1.139903 | 0.855171 | -0.597239 | false | 0.010353 | -0.419326 | ['Li', 'S', 'Sb'] |
mp-1235675 | Li(Fe2O3)4 | 3 | true | 0.459347 | -0.123054 | -0.36188 | false | 0.385987 | -0.522653 | ['Fe', 'Li', 'O'] |
mp-1235270 | Li(FeO2)8 | 3 | true | 0.729091 | 0.003655 | -0.868213 | false | -0.049267 | -0.312586 | ['Fe', 'Li', 'O'] |
mp-1235693 | Li(Fe2O3)4 | 3 | true | 0.424897 | -0.13214 | -0.538128 | false | 0.614938 | -0.575089 | ['Fe', 'Li', 'O'] |
mp-1192813 | LiTi2O4 | 3 | false | -1.351268 | -0.371633 | -0.868213 | false | 0.07968 | -0.411976 | ['Li', 'O', 'Ti'] |
mp-2724538 | LiCuS | 3 | false | 1.20537 | 0.875318 | -0.295254 | false | -0.121262 | -0.962592 | ['Cu', 'Li', 'S'] |
mp-555869 | LiV2O5 | 3 | false | -0.472409 | -0.21126 | 0.175667 | true | -0.449342 | -0.649975 | ['Li', 'O', 'V'] |
mp-753277 | LiAgF2 | 3 | false | -0.143488 | -0.674805 | 0.109853 | true | 0.587665 | -0.921554 | ['Ag', 'F', 'Li'] |
mp-760807 | LiVF4 | 3 | false | -1.285125 | 0.29804 | -0.868213 | false | -0.581 | 0.543839 | ['F', 'Li', 'V'] |
mp-759098 | LiMnF4 | 3 | true | -0.984652 | 0.373506 | -0.868213 | false | -0.418654 | 0.454515 | ['F', 'Li', 'Mn'] |
mp-777891 | LiFeF4 | 3 | true | -0.857683 | 0.440455 | -0.868213 | false | -0.424602 | 0.470512 | ['F', 'Fe', 'Li'] |
mp-863362 | LiTa3O8 | 3 | false | -1.381238 | -0.689556 | 0.763048 | true | 2.550902 | 2.199575 | ['Li', 'O', 'Ta'] |
mp-861189 | LiCuS | 3 | false | 1.258541 | 0.889341 | -0.334932 | false | -0.160676 | -0.957968 | ['Cu', 'Li', 'S'] |
mp-1029932 | LiVN2 | 3 | false | 1.042962 | -0.705667 | 0.033138 | true | -0.387942 | -0.718511 | ['Li', 'N', 'V'] |
mp-1106183 | LiAlS2 | 3 | false | 0.487888 | 0.656897 | 1.912013 | true | -1.134326 | -0.322924 | ['Al', 'Li', 'S'] |
mp-1188392 | LiInS2 | 3 | false | 0.871199 | 0.829538 | 0.612936 | true | -0.251459 | -0.181573 | ['In', 'Li', 'S'] |
mp-11582 | LiGaSe2 | 3 | false | 1.001592 | -1.276477 | 0.530398 | true | 0.274602 | -0.15677 | ['Ga', 'Li', 'Se'] |
mp-1189646 | LiH2N | 3 | false | 1.614119 | 0.728594 | 1.10295 | true | -1.720798 | -0.864345 | ['H', 'Li', 'N'] |
mp-1245530 | LiRuN2 | 3 | false | 2.003763 | 0.046335 | -0.868213 | false | 0.532306 | -0.664238 | ['Li', 'N', 'Ru'] |
mp-1245794 | LiIrN2 | 3 | false | 2.214266 | 0.133474 | -0.868213 | false | 2.507532 | -0.657058 | ['Ir', 'Li', 'N'] |
mp-1245532 | LiSbN2 | 3 | false | 2.013562 | 0.42215 | 0.116827 | true | 0.662555 | -0.604097 | ['Li', 'N', 'Sb'] |
mp-1245540 | LiReN2 | 3 | false | 1.793393 | -3.287447 | -0.868213 | false | 2.295189 | -0.647427 | ['Li', 'N', 'Re'] |
mp-1247065 | LiOsN2 | 3 | false | 2.036828 | -0.086607 | -0.868213 | false | 2.579569 | -0.670295 | ['Li', 'N', 'Os'] |
mp-20310 | LiInSe2 | 3 | false | 1.009771 | -2.082078 | 0.230986 | true | 0.433824 | -0.018646 | ['In', 'Li', 'Se'] |
mp-22994 | LiIO3 | 3 | false | 0.648794 | 0.649265 | 1.606304 | true | 0.367769 | -0.427038 | ['I', 'Li', 'O'] |
mp-3647 | LiGaS2 | 3 | false | 0.767449 | 0.782669 | 1.136534 | true | -0.555003 | -0.31358 | ['Ga', 'Li', 'S'] |
mp-3660 | LiB3O5 | 3 | false | -0.920702 | -0.209182 | 3.522284 | true | -0.846242 | -0.316969 | ['B', 'Li', 'O'] |
mp-5854 | LiGaO2 | 3 | false | -0.445473 | 0.345335 | 1.297209 | true | 0.300008 | -0.741769 | ['Ga', 'Li', 'O'] |
mp-7117 | LiAlSe2 | 3 | false | 0.767545 | -0.996504 | 1.178853 | true | -0.21595 | -0.164619 | ['Al', 'Li', 'Se'] |
mp-752882 | LiAgF2 | 3 | false | -0.143892 | -0.674912 | 0.284273 | true | 0.447123 | -0.574856 | ['Ag', 'F', 'Li'] |
mp-758841 | LiCu2F7 | 3 | false | 0.137092 | 0.241319 | -0.835645 | false | -0.295445 | 1.85762 | ['Cu', 'F', 'Li'] |
mp-753485 | LiMnF4 | 3 | true | -0.947916 | 0.383195 | 1.096112 | true | -0.388013 | -0.404043 | ['F', 'Li', 'Mn'] |
mp-760330 | LiVF5 | 3 | false | -1.213291 | 0.366484 | 0.470272 | true | -0.746674 | 0.988005 | ['F', 'Li', 'V'] |
mp-760202 | LiVF6 | 3 | false | -1.06765 | 0.442017 | 1.276084 | true | -0.699354 | -0.019465 | ['F', 'Li', 'V'] |
mp-763362 | LiMnF3 | 3 | true | -1.093815 | 0.274663 | 1.570486 | true | -0.313982 | -0.543234 | ['F', 'Li', 'Mn'] |
mp-767589 | LiVF5 | 3 | false | -1.151306 | 0.382831 | 0.482053 | true | -0.627883 | -0.195357 | ['F', 'Li', 'V'] |
mp-777390 | LiMn2F5 | 3 | true | -1.047506 | 0.181617 | 1.416311 | true | -0.090473 | -0.114379 | ['F', 'Li', 'Mn'] |
mp-777972 | LiMnF3 | 3 | true | -1.149395 | 0.260005 | 1.581658 | true | -0.383394 | 0.197063 | ['F', 'Li', 'Mn'] |
mp-767672 | LiVF5 | 3 | false | -1.180153 | 0.375223 | 0.434589 | true | -0.847726 | -0.05737 | ['F', 'Li', 'V'] |
mp-787625 | LiFe2F7 | 3 | true | -0.757327 | 0.403418 | 1.569335 | true | -0.689444 | 0.536272 | ['F', 'Fe', 'Li'] |
mp-755231 | LiTeO3 | 3 | false | 0.245649 | 0.448977 | 0.589847 | true | 0.760442 | -0.521723 | ['Li', 'O', 'Te'] |
mp-39020 | LiTa3N4 | 3 | false | 0.640274 | -4.990343 | -0.868213 | false | 5.808688 | 0.163774 | ['Li', 'N', 'Ta'] |
mp-1288374 | LiV3O4 | 3 | false | -0.340835 | -0.326564 | -0.580041 | false | 0.621556 | -0.779558 | ['Li', 'O', 'V'] |
mp-1020059 | LiGe2N3 | 3 | false | 1.612289 | 0.214864 | 1.002605 | true | 0.735185 | -0.854005 | ['Ge', 'Li', 'N'] |
mp-1029294 | LiSn2N3 | 3 | false | 1.955167 | 0.364621 | -0.29004 | false | 1.13722 | -0.734229 | ['Li', 'N', 'Sn'] |
mp-1004762 | LiMn4O8 | 3 | true | 0.068278 | -0.187264 | -0.868213 | false | 0.365284 | -0.446424 | ['Li', 'Mn', 'O'] |
mp-1176634 | LiMnF3 | 3 | true | -1.083615 | 0.277353 | 1.746666 | true | -0.875041 | -0.771392 | ['F', 'Li', 'Mn'] |
mp-1176588 | LiNiO2 | 3 | true | 0.543772 | 0.406603 | -0.672938 | false | 0.72792 | -0.85111 | ['Li', 'Ni', 'O'] |
mp-1103949 | Cs2LiI3 | 3 | false | 0.396785 | 1.242176 | 1.683222 | true | 0.149215 | 0.339056 | ['Cs', 'I', 'Li'] |
mp-1178123 | Li(CoO2)2 | 3 | true | 0.595592 | 0.204984 | -0.255305 | false | 0.62216 | -0.464406 | ['Co', 'Li', 'O'] |
mp-1190087 | CsLiI2 | 3 | false | 0.464256 | 1.235768 | 1.654852 | true | 0.058104 | 0.729546 | ['Cs', 'I', 'Li'] |
mp-1245453 | LiIr2N3 | 3 | false | 2.392301 | 0.012878 | -0.868213 | false | 4.104332 | -0.817684 | ['Ir', 'Li', 'N'] |
mp-1245613 | LiRh2N3 | 3 | false | 2.343345 | -1.617354 | -0.868213 | false | 1.276393 | -0.80633 | ['Li', 'N', 'Rh'] |
mp-1245623 | LiMn2N3 | 3 | true | 1.632843 | -0.218708 | -0.868213 | false | 0.237333 | -0.86708 | ['Li', 'Mn', 'N'] |
mp-1246372 | LiCo2N3 | 3 | true | 2.084995 | 0.096735 | -0.868213 | false | 0.450687 | -0.876507 | ['Co', 'Li', 'N'] |
mp-1245455 | LiRe2N3 | 3 | false | 1.935196 | -4.459576 | -0.868213 | false | 3.422592 | -0.782361 | ['Li', 'N', 'Re'] |
mp-1245909 | LiRu2N3 | 3 | false | 2.159151 | -0.090775 | -0.868213 | false | 1.294462 | -0.814574 | ['Li', 'N', 'Ru'] |
mp-1246844 | LiOs2N3 | 3 | false | 2.301062 | -0.242232 | -0.868213 | false | 4.214826 | -0.828385 | ['Li', 'N', 'Os'] |
mp-1282211 | LiVO2 | 3 | false | -0.515917 | -0.112513 | 0.191511 | true | 0.080281 | -0.792723 | ['Li', 'O', 'V'] |
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