name stringlengths 9 12 | formula stringlengths 1 21 ⌀ | spacegroup int64 -1 230 | nelements int64 1 7 | nsites int64 1 368 | energy_per_atom float64 -14.3 1.6 | formation_energy_per_atom float64 -4.57 4.97 | band_gap float64 0 18.5 | volume_per_atom float64 2.73 204 | magnetization_per_atom float64 0 6.05 | atomic_volume_per_atom float64 0.12 111 | volume_deviation float64 -2.79 0.99 |
|---|---|---|---|---|---|---|---|---|---|---|---|
oqmd-823191 | ZrZnNiMo | 216 | 4 | 4 | -6.399036 | 0.157939 | 0 | 16.014199 | 0.452473 | 22.799641 | -0.423714 |
oqmd-362450 | DySc2Ir | 225 | 3 | 4 | -6.795189 | -0.266899 | 0 | 19.931045 | 0.212367 | 31.566053 | -0.583763 |
oqmd-758369 | YZr | 59 | 2 | 16 | -7.445319 | 0.060478 | 0 | 27.308156 | 0.002801 | 38.264481 | -0.401211 |
oqmd-516941 | CrMoAu2 | 225 | 3 | 4 | -6.218335 | 0.5042 | 0 | 15.436073 | 0.715628 | 23.006243 | -0.490421 |
oqmd-344596 | Ge3O | 221 | 2 | 4 | -4.382844 | 0.21575 | 0 | 15.868661 | 0 | 6.251735 | 0.606033 |
oqmd-805834 | ZrZnFeRe | 216 | 4 | 4 | -7.413713 | 0.222266 | 0 | 15.619336 | 0.701928 | 23.086718 | -0.478086 |
oqmd-845994 | PrFeTe | 216 | 3 | 3 | -5.356142 | 0.05204 | 0 | 27.678924 | 0.942082 | 28.939662 | -0.045549 |
oqmd-483187 | RbHoZn2 | 225 | 3 | 4 | -1.730568 | 0.287412 | 0 | 27.644005 | 0 | 31.097134 | -0.124914 |
oqmd-357182 | K2Y2O5 | 123 | 3 | 9 | -6.634345 | -2.441155 | 0 | 18.367548 | 0.222271 | 22.483113 | -0.224067 |
oqmd-1102878 | LaSiHO4 | 62 | 4 | 28 | -7.452881 | -2.905146 | 4.952 | 11.570681 | 0.000011 | 5.609239 | 0.51522 |
oqmd-741796 | Ta2SiW | 216 | 3 | 4 | -10.449187 | 0.073353 | 0 | 16.242865 | 0.000662 | 25.715704 | -0.5832 |
oqmd-386349 | LiCr2Os | 225 | 3 | 4 | -7.792317 | 0.242553 | 0 | 12.591938 | 0.758825 | 21.088129 | -0.674733 |
oqmd-1227736 | TiTe | 186 | 2 | 4 | -5.593561 | -0.173611 | 0 | 32.178049 | 1.000555 | 15.315564 | 0.524037 |
oqmd-454988 | CeIn2Ru | 225 | 3 | 4 | -4.929149 | -0.07439 | 0 | 22.093189 | 0 | 20.487592 | 0.072674 |
oqmd-751507 | MgAg | 38 | 2 | 10 | -2.345705 | -0.16356 | 0 | 18.467675 | 0 | 15.79331 | 0.144813 |
oqmd-538838 | BiRuW2 | 225 | 3 | 4 | -8.820097 | 0.970236 | 0 | 17.485763 | 0.000047 | 24.024883 | -0.373968 |
oqmd-1033693 | NaZrCoSi | 216 | 4 | 4 | -5.6522 | -0.086991 | 1.481 | 14.956848 | 0.000138 | 21.446873 | -0.433917 |
oqmd-826595 | RbPaO3 | 167 | 3 | 10 | -6.964221 | -2.158474 | 2.672 | 20.221141 | 0.000075 | 20.754116 | -0.026357 |
oqmd-740818 | HfHg2As | 216 | 3 | 4 | -3.674757 | 0.156547 | 0 | 21.102247 | 0.000759 | 21.447525 | -0.016362 |
oqmd-416955 | Ba2LaEu | 225 | 3 | 4 | -2.508778 | 0.158738 | 0 | 49.862367 | 0 | 54.59022 | -0.094818 |
oqmd-354506 | MnVO3 | 221 | 3 | 5 | -6.875723 | -1.521099 | 0 | 10.509347 | 1.199888 | 7.963115 | 0.242283 |
oqmd-457005 | Ho2CoIr | 225 | 3 | 4 | -6.810979 | -0.53646 | 0 | 19.097562 | 0.000606 | 21.009462 | -0.100112 |
oqmd-947166 | MnOsAu | 216 | 3 | 3 | -6.772055 | 1.067839 | 0 | 18.600006 | 0.79669 | 22.023165 | -0.184041 |
oqmd-702931 | ScMnNiSb | 216 | 4 | 4 | -6.432058 | -0.172195 | 0 | 16.829423 | 0.898573 | 16.821523 | 0.000469 |
oqmd-324026 | Yb3B | 194 | 2 | 8 | -2.421292 | 0.382782 | 0 | 29.857375 | 0 | 35.061899 | -0.174313 |
oqmd-47312 | ZnS | 156 | 2 | 36 | -3.507581 | -0.955126 | 2.174 | 19.947726 | 0 | 7.424128 | 0.627821 |
oqmd-992747 | MgTiFe | 216 | 3 | 3 | -5.025433 | 0.824057 | 0 | 17.543068 | 0.004921 | 17.169596 | 0.021289 |
oqmd-413661 | ErCo2Re | 225 | 3 | 4 | -7.600266 | 0.191057 | 0 | 14.712735 | 0.994961 | 26.401383 | -0.794458 |
oqmd-1114774 | YNiPt2 | 216 | 3 | 4 | -6.57885 | -0.54321 | 0 | 16.956402 | 0.001411 | 25.055817 | -0.477661 |
oqmd-458259 | LaTbIr2 | 225 | 3 | 4 | -7.466387 | -0.483128 | 0 | 21.74492 | 0 | 31.907586 | -0.467358 |
oqmd-546031 | PrSnBi2 | 225 | 3 | 4 | -4.483429 | -0.291738 | 0 | 29.944133 | 0 | 25.097411 | 0.161859 |
oqmd-319771 | Ho3Zn | 194 | 2 | 8 | -3.805986 | -0.056884 | 0 | 25.806343 | 0 | 19.835401 | 0.231375 |
oqmd-564549 | ScNbTe | 216 | 3 | 3 | -6.026608 | 0.494766 | 0 | 24.906953 | 0.821578 | 22.134633 | 0.111307 |
oqmd-758673 | BaZn | 59 | 2 | 16 | -1.604777 | -0.01 | 0 | 34.980773 | 0 | 39.914071 | -0.141029 |
oqmd-859627 | NbCoPb | 216 | 3 | 3 | -6.924112 | 0.038368 | 1.124 | 18.496197 | 0.002629 | 20.841275 | -0.126787 |
oqmd-905855 | LuRuAu | 216 | 3 | 3 | -5.423662 | 0.240662 | 0 | 21.452975 | 0.013023 | 29.497585 | -0.374988 |
oqmd-809916 | ScMnInPd | 216 | 4 | 4 | -6.176918 | -0.363936 | 0 | 17.8645 | 0.967574 | 19.923991 | -0.115284 |
oqmd-564318 | ScVCu | 216 | 3 | 3 | -5.428899 | 0.899537 | 0 | 20.547084 | 1.48968 | 19.936324 | 0.029725 |
oqmd-516774 | CeYAu2 | 225 | 3 | 4 | -5.203108 | -0.75931 | 0 | 24.07256 | 0 | 27.641618 | -0.148263 |
oqmd-563078 | AcScTi2 | 225 | 3 | 4 | -6.076434 | 0.381188 | 0 | 23.57576 | 0.597774 | 25.706533 | -0.09038 |
oqmd-877799 | CaTbMo | 216 | 3 | 3 | -4.311944 | 1.725942 | 0 | 30.249001 | 0.83064 | 35.675939 | -0.179409 |
oqmd-497988 | RbBPb2 | 225 | 3 | 4 | -2.677396 | 1.084847 | 0 | 27.849142 | 0 | 27.82682 | 0.000802 |
oqmd-450490 | PtRh2Pb | 225 | 3 | 4 | -6.019236 | 0.055397 | 0 | 16.443623 | 0 | 20.475781 | -0.245211 |
oqmd-545212 | Sr2NbSb | 225 | 3 | 4 | -4.10916 | 0.285165 | 0 | 31.826722 | 1.020779 | 32.590827 | -0.024008 |
oqmd-405544 | CaPmCu2 | 225 | 3 | 4 | -3.66911 | -0.130367 | 0 | 21.447589 | 0 | 23.052755 | -0.074841 |
oqmd-899461 | LiVPd | 216 | 3 | 3 | -5.038156 | 0.299945 | 0 | 16.681005 | 0.646813 | 20.224154 | -0.212406 |
oqmd-1043946 | ScCoB2 | 216 | 3 | 4 | -6.153769 | 0.539698 | 0 | 10.045774 | 0.035328 | 11.580244 | -0.152748 |
oqmd-740482 | SiHgAu2 | 216 | 3 | 4 | -2.730014 | 0.349351 | 0 | 19.085367 | 0 | 17.701712 | 0.072498 |
oqmd-304172 | Ba3Yb | 139 | 2 | 4 | -1.780479 | 0.04036 | 0 | 57.27905 | 0 | 62.33326 | -0.088238 |
oqmd-907336 | PrLuFe | 216 | 3 | 3 | -4.927967 | 0.940995 | 0 | 25.606974 | 0.599319 | 40.608858 | -0.585851 |
oqmd-21703 | Rb2NaMnO4 | 11 | 4 | 16 | -5.264728 | -1.744865 | 1.879 | 17.124827 | 0.250093 | 25.496066 | -0.488836 |
oqmd-20869 | Sc(Al2Fe)4 | 139 | 3 | 13 | -5.774589 | -0.426445 | 0 | 14.136202 | 0.387463 | 11.135552 | 0.212267 |
oqmd-541327 | TmRe2Au | 225 | 3 | 4 | -7.360669 | 0.786197 | 0 | 17.324789 | 0.000233 | 30.890669 | -0.783033 |
oqmd-851142 | AcDyRu | 216 | 3 | 3 | -5.109067 | 0.860765 | 0 | 28.221779 | 0.001648 | 34.776703 | -0.232265 |
oqmd-12912 | Cs4IrO4 | 12 | 3 | 9 | -4.713327 | -1.339259 | 0.318 | 24.268313 | 0.333272 | 52.187083 | -1.150421 |
oqmd-773326 | CoReGeAu | 216 | 4 | 4 | -6.397544 | 0.453175 | 0 | 14.620072 | 0.407797 | 18.197811 | -0.244714 |
oqmd-524772 | Cs2RbLi | 225 | 3 | 4 | -1.008689 | 0.133545 | 0 | 72.892274 | 0 | 79.790455 | -0.094635 |
oqmd-567885 | DyTcPt | 216 | 3 | 3 | -6.970756 | 0.035248 | 0 | 22.266271 | 0.774262 | 32.848593 | -0.475262 |
oqmd-1215109 | Tb | 69 | 1 | 2 | -4.434522 | 0.853235 | 0 | 32.287551 | 0.000774 | 47.712938 | -0.47775 |
oqmd-1870 | BaSi2 | 164 | 2 | 3 | -4.600062 | -0.342291 | 0 | 25.713168 | 0 | 26.430623 | -0.027902 |
oqmd-390551 | Pr2YNb | 225 | 3 | 4 | -6.147905 | 0.379082 | 0 | 28.395641 | 0.000145 | 49.667497 | -0.749124 |
oqmd-554768 | TlCd2Ni | 225 | 3 | 4 | -2.108107 | 0.323621 | 0 | 18.894158 | 0 | 16.180173 | 0.143641 |
oqmd-479363 | CsTh2Au | 225 | 3 | 4 | -4.273337 | 0.463529 | 0 | 28.870988 | 0.000036 | 45.443783 | -0.574029 |
oqmd-524106 | Cs2CaPm | 225 | 3 | 4 | -1.417788 | 0.690289 | 0 | 58.959479 | 0.605014 | 72.092947 | -0.222754 |
oqmd-388469 | HfCr2Hg | 225 | 3 | 4 | -6.855158 | 0.47765 | 0 | 16.508916 | 1.397945 | 24.24023 | -0.468311 |
oqmd-698753 | ZnCrSiNi | 216 | 4 | 4 | -5.55128 | -0.109783 | 0 | 12.23069 | 0.543078 | 12.684876 | -0.037135 |
oqmd-497088 | Dy2NpB | 225 | 3 | 4 | -6.215558 | 0.989754 | 0 | 21.682132 | 1.271007 | 31.125415 | -0.435533 |
oqmd-458554 | PaIr2Pd | 225 | 3 | 4 | -8.508524 | -0.41294 | 0 | 17.799313 | 0 | 23.376391 | -0.313331 |
oqmd-849823 | AcSmNp | 216 | 3 | 3 | -5.943222 | 1.310459 | 0 | 38.554827 | 2.01888 | 36.659624 | 0.049156 |
oqmd-298359 | UAl3 | 139 | 2 | 4 | -5.550977 | 0.081415 | 0 | 19.139199 | 0.563919 | 10.774062 | 0.437068 |
oqmd-774414 | CoGeWAu | 216 | 4 | 4 | -6.329089 | 0.655977 | 0 | 15.315343 | 0.035473 | 18.767889 | -0.225431 |
oqmd-825502 | LaBeO3 | 167 | 3 | 10 | -7.219889 | -2.767783 | 0 | 13.511687 | 0.200005 | 7.666809 | 0.432579 |
oqmd-404913 | LiCaCu2 | 225 | 3 | 4 | -2.794221 | 0.032365 | 0 | 17.746675 | 0 | 18.908301 | -0.065456 |
oqmd-449312 | NaTlMo2 | 225 | 3 | 4 | -5.026872 | 1.286826 | 0 | 18.59064 | 0.50265 | 25.523782 | -0.372937 |
oqmd-792790 | TaMnCuPb | 216 | 4 | 4 | -6.638918 | 0.435921 | 0 | 16.183515 | 0.307729 | 19.764985 | -0.221304 |
oqmd-811526 | TaMnVIn | 216 | 4 | 4 | -7.773621 | 0.361466 | 0 | 16.535469 | 0.537267 | 21.959636 | -0.328032 |
oqmd-517789 | LiPrNp2 | 225 | 3 | 4 | -7.277884 | 0.860106 | 0 | 25.056608 | 2.524473 | 31.882386 | -0.272414 |
oqmd-445641 | KLi2Pa | 225 | 3 | 4 | -2.560648 | 1.035774 | 0 | 28.348993 | 0.792438 | 30.887964 | -0.089561 |
oqmd-757179 | Mg3Zr4 | 176 | 2 | 14 | -5.4553 | 0.089877 | 0 | 22.313345 | 0.064739 | 26.397241 | -0.183025 |
oqmd-365026 | AcTmPt2 | 225 | 3 | 4 | -6.196366 | -1.02323 | 0 | 23.140926 | 0 | 30.836186 | -0.332539 |
oqmd-861172 | UPaCo | 216 | 3 | 3 | -9.02349 | 0.269073 | 0 | 20.852931 | 0.504727 | 20.529516 | 0.015509 |
oqmd-563777 | ScTcW | 216 | 3 | 3 | -8.385893 | 1.497214 | 0 | 19.029025 | 0.229217 | 27.292828 | -0.434274 |
oqmd-372356 | BaPmTl2 | 225 | 3 | 4 | -3.126093 | -0.279192 | 0 | 32.618122 | 0 | 33.93154 | -0.040267 |
oqmd-969370 | TmTlW | 216 | 3 | 3 | -5.545672 | 1.052545 | 0 | 26.393405 | 0.702524 | 30.615199 | -0.159956 |
oqmd-387361 | Cr2GaBi | 225 | 3 | 4 | -5.798694 | 0.723226 | 0 | 15.906473 | 0.000968 | 15.276785 | 0.039587 |
oqmd-346749 | Li3I | 221 | 2 | 4 | -2.249391 | -0.488946 | 0.584 | 20.676398 | 0 | 16.224508 | 0.215313 |
oqmd-523132 | Cs2CeRe | 225 | 3 | 4 | -2.851991 | 1.87532 | 0 | 35.444841 | 0.330333 | 69.013964 | -0.947081 |
oqmd-1041281 | HfAlPdRh | 216 | 4 | 4 | -7.01477 | -0.477962 | 0 | 16.304212 | 0.000393 | 21.620933 | -0.326095 |
oqmd-1214889 | Ho | 213 | 1 | 20 | -4.390057 | 0.186736 | 0 | 31.545992 | 0.028493 | 22.449298 | 0.288363 |
oqmd-396046 | Mg2CrBi | 225 | 3 | 4 | -3.885478 | 0.272625 | 0 | 22.214465 | 1.14205 | 14.237439 | 0.359091 |
oqmd-385795 | La2PrTl | 225 | 3 | 4 | -4.33317 | -0.081895 | 0 | 32.039857 | 0.006103 | 35.285729 | -0.101307 |
oqmd-19991 | Yb2CdPd2 | 127 | 3 | 10 | -3.629598 | -0.773714 | 0 | 21.807361 | 0 | 29.915498 | -0.371807 |
oqmd-691017 | Li4HoPaO6 | 5 | 4 | 12 | -6.810831 | -2.744267 | 4.198 | 11.334774 | 0.000003 | 10.641195 | 0.06119 |
oqmd-698993 | LiVZnCr | 216 | 4 | 4 | -4.996971 | 0.406045 | 0 | 14.425697 | 0.171162 | 17.902112 | -0.240988 |
oqmd-531429 | UTa2Au | 225 | 3 | 4 | -9.13723 | 0.428822 | 0 | 18.882472 | 0.000673 | 27.884147 | -0.476721 |
oqmd-783462 | CrGaCuOs | 216 | 4 | 4 | -6.645314 | 0.225244 | 0 | 13.593622 | 0.768336 | 17.247346 | -0.268782 |
oqmd-772522 | ZnCoReSn | 216 | 4 | 4 | -5.662123 | 0.511003 | 0 | 14.945923 | 0.417804 | 16.826782 | -0.125844 |
oqmd-942589 | TaAlTl | 216 | 3 | 3 | -5.094119 | 0.891777 | 0 | 21.758041 | 0.328376 | 18.765009 | 0.13756 |
oqmd-547688 | ReBi2Pb | 225 | 3 | 4 | -5.127954 | 0.923208 | 0 | 24.050611 | 0.000016 | 16.907371 | 0.297009 |
oqmd-392218 | GdV2Re | 225 | 3 | 4 | -8.419277 | 0.320685 | 0 | 16.442299 | 0.000279 | 30.677056 | -0.86574 |
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