material_id stringlengths 4 11 | formula_pretty stringlengths 1 24 | density float64 0.04 24.3 | density_atomic float64 5.96 742 | total_magnetization float64 0 256 | num_magnetic_sites int64 0 134 | chemsys stringlengths 1 21 | ordering stringclasses 5
values | nelements int64 1 8 | nsites int64 1 444 | formation_energy_per_atom float64 -5.15 0.1 | band_gap float64 0 17.9 | symmetry stringclasses 7
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-2574 | ZrO2 | 6.04262 | 11.287393 | 0 | 0 | O-Zr | Unknown | 2 | 6 | -3.786493 | 3.8825 | tetragonal |
mp-2858 | ZrO2 | 5.777331 | 11.805697 | 0 | 0 | O-Zr | Unknown | 2 | 12 | -3.813618 | 3.5322 | monoclinic |
mp-556605 | ZrO2 | 5.984315 | 11.397366 | 0 | 0 | O-Zr | Unknown | 2 | 12 | -3.796957 | 3.7025 | orthorhombic |
mp-754403 | ZrO2 | 4.748267 | 14.364278 | 0 | 0 | O-Zr | Unknown | 2 | 6 | -3.765432 | 3.7263 | tetragonal |
mp-755089 | ZrO2 | 5.707139 | 11.950896 | 0 | 0 | O-Zr | Unknown | 2 | 12 | -3.785647 | 3.9596 | orthorhombic |
mp-755759 | ZrO2 | 5.986052 | 11.394058 | 0 | 0 | O-Zr | Unknown | 2 | 12 | -3.784842 | 3.2113 | orthorhombic |
mp-755769 | ZrO2 | 4.589118 | 14.862425 | 0 | 0 | O-Zr | Unknown | 2 | 12 | -3.722506 | 4.1835 | monoclinic |
mp-775909 | ZrO2 | 5.29985 | 12.869313 | 0 | 0 | O-Zr | Unknown | 2 | 6 | -3.750963 | 3.4354 | tetragonal |
mp-775910 | ZrO2 | 6.23238 | 10.943721 | 0 | 0 | O-Zr | Unknown | 2 | 30 | -3.766283 | 3.3166 | tetragonal |
mp-775980 | ZrO2 | 5.337594 | 12.778308 | 0 | 0 | O-Zr | Unknown | 2 | 36 | -3.75091 | 3.576 | orthorhombic |
mp-776386 | ZrO2 | 4.912016 | 13.885423 | 0.00373 | 0 | O-Zr | NM | 2 | 24 | -3.725328 | 3.6134 | orthorhombic |
mp-776404 | ZrO2 | 5.78142 | 11.797348 | 0 | 0 | O-Zr | Unknown | 2 | 24 | -3.80412 | 3.4629 | orthorhombic |
mp-776427 | ZrO2 | 5.105016 | 13.360473 | 0 | 0 | O-Zr | Unknown | 2 | 24 | -3.752697 | 3.5895 | orthorhombic |
mp-1190186 | ZrO2 | 6.03484 | 11.301943 | 0 | 0 | O-Zr | Unknown | 2 | 24 | -3.800361 | 3.5794 | orthorhombic |
mp-1215343 | ZrO2F5 | 3.09724 | 14.62408 | 2.002639 | 4 | F-O-Zr | FM | 3 | 16 | -2.579672 | 0.292215 | monoclinic |
mp-2763417 | ZrO2F5 | 3.213752 | 14.093894 | 1.974277 | 4 | F-O-Zr | FM | 3 | 16 | -2.452104 | 0 | orthorhombic |
mp-11541 | ZrOs | 13.287149 | 17.58712 | 0.000013 | 0 | Os-Zr | Unknown | 2 | 2 | -0.667104 | 0 | cubic |
mp-570684 | ZrOs2 | 15.525721 | 16.816175 | 0 | 0 | Os-Zr | Unknown | 2 | 12 | -0.453047 | 0 | hexagonal |
mp-930 | ZrP | 5.47745 | 18.522683 | 0 | 0 | P-Zr | Unknown | 2 | 2 | -1.330651 | 0 | cubic |
mp-11345 | ZrP | 5.421727 | 18.713054 | 0 | 0 | P-Zr | Unknown | 2 | 8 | -1.373018 | 0 | hexagonal |
mp-1523 | ZrP2 | 5.031604 | 16.849982 | 0 | 0 | P-Zr | Unknown | 2 | 12 | -0.959174 | 0 | orthorhombic |
mp-697914 | ZrP2(H3O5)2 | 2.340928 | 11.917586 | 0.000625 | 0 | H-O-P-Zr | NM | 4 | 38 | -2.223466 | 4.4371 | monoclinic |
mp-24030 | ZrP2(HO3)2 | 2.706817 | 14.008418 | 0 | 0 | H-O-P-Zr | NM | 4 | 11 | -2.499953 | 4.1162 | trigonal |
mp-643013 | ZrP2(HO3)2 | 2.813596 | 13.476783 | 0.000003 | 0 | H-O-P-Zr | NM | 4 | 11 | -2.496526 | 4.1314 | trigonal |
mp-707540 | ZrP2(HO4)2 | 2.60556 | 13.882615 | 0.052836 | 0 | H-O-P-Zr | NM | 4 | 52 | -2.687464 | 4.3746 | tetragonal |
mp-1199622 | ZrP2H4O9 | 2.488492 | 12.561596 | 0.221625 | 0 | H-O-P-Zr | NM | 4 | 64 | -2.419237 | 4.5284 | monoclinic |
mp-570966 | ZrP2NCl11 | 2.023596 | 30.479999 | 0.437869 | 0 | Cl-N-P-Zr | NM | 4 | 60 | -1.479996 | 2.8593 | orthorhombic |
mp-5024 | ZrP2O7 | 2.911839 | 15.121739 | 0 | 0 | O-P-Zr | NM | 3 | 40 | -3.10661 | 4.4729 | cubic |
mp-557754 | ZrP2O7 | 2.821901 | 15.603693 | 0 | 0 | O-P-Zr | Unknown | 3 | 20 | -3.104933 | 4.1015 | orthorhombic |
mp-31014 | ZrP2S7 | 2.489213 | 25.191242 | 0 | 0 | P-S-Zr | NM | 3 | 40 | -0.968327 | 1.6603 | orthorhombic |
mp-1095207 | ZrPOs | 11.410299 | 15.155854 | 0 | 0 | Os-P-Zr | Unknown | 3 | 9 | -0.909325 | 0 | hexagonal |
mp-1102976 | ZrPOs | 11.239987 | 15.385502 | 0.000001 | 0 | Os-P-Zr | Unknown | 3 | 12 | -0.926127 | 0 | orthorhombic |
mp-1101753 | ZrPRh | 8.147316 | 15.293084 | 0 | 0 | P-Rh-Zr | Unknown | 3 | 12 | -1.277388 | 0 | orthorhombic |
mp-22268 | ZrPRu | 8.094398 | 15.267549 | 0.000005 | 0 | P-Ru-Zr | Unknown | 3 | 12 | -1.121293 | 0 | orthorhombic |
mp-1178620 | ZrPRu | 8.11064 | 15.236974 | 0.000648 | 0 | P-Ru-Zr | NM | 3 | 9 | -1.105006 | 0 | hexagonal |
mp-1188046 | ZrPaTc2 | 11.354429 | 18.94835 | 0.000002 | 0 | Pa-Tc-Zr | Unknown | 3 | 4 | -0.349984 | 0 | cubic |
mp-541593 | ZrPb2F8 | 6.757167 | 14.691325 | 0 | 0 | F-Pb-Zr | NM | 3 | 44 | -3.286354 | 5.2222 | orthorhombic |
mp-29232 | ZrPb3F10 | 7.440205 | 14.392345 | 0 | 0 | F-Pb-Zr | NM | 3 | 28 | -3.163602 | 4.6719 | orthorhombic |
mp-7310 | ZrPbF6 | 6.093613 | 14.048115 | 0 | 0 | F-Pb-Zr | Unknown | 3 | 16 | -3.540873 | 5.0245 | orthorhombic |
mp-20337 | ZrPbO3 | 7.533523 | 15.271676 | 0.000001 | 0 | O-Pb-Zr | NM | 3 | 5 | -2.843258 | 2.6727 | orthorhombic |
mp-542903 | ZrPbO3 | 7.747064 | 14.850725 | 0.000018 | 0 | O-Pb-Zr | NM | 3 | 40 | -2.850314 | 2.7752 | orthorhombic |
mp-647557 | ZrPbO3 | 7.596077 | 15.145913 | 0.003751 | 0 | O-Pb-Zr | NM | 3 | 40 | -2.845772 | 2.8458 | orthorhombic |
mp-755798 | ZrPbO3 | 7.889928 | 14.581821 | 0.000136 | 0 | O-Pb-Zr | NM | 3 | 20 | -2.841214 | 2.6356 | orthorhombic |
mp-1068577 | ZrPbO3 | 7.715051 | 14.912348 | 0 | 0 | O-Pb-Zr | NM | 3 | 5 | -2.793935 | 2.2842 | cubic |
mp-1100803 | ZrPbO3 | 7.526499 | 15.285928 | 0.000611 | 0 | O-Pb-Zr | NM | 3 | 20 | -2.839739 | 2.6291 | monoclinic |
mp-aaaieixs | ZrPbO3 | 7.043593 | 16.333926 | 0 | 0 | O-Pb-Zr | NM | 3 | 10 | -2.694134 | 3.3665 | trigonal |
mp-20244 | ZrPbS3 | 5.343374 | 24.526836 | 0 | 0 | Pb-S-Zr | NM | 3 | 20 | -1.419834 | 1.2471 | orthorhombic |
mp-13495 | ZrPd | 8.613436 | 19.051375 | 0 | 0 | Pd-Zr | Unknown | 2 | 4 | -0.693101 | 0 | orthorhombic |
mp-13496 | ZrPd | 8.651613 | 18.967307 | 0.000933 | 0 | Pd-Zr | NM | 2 | 2 | -0.628575 | 0 | cubic |
mp-1018102 | ZrPd2 | 9.778865 | 17.210932 | 0 | 0 | Pd-Zr | Unknown | 2 | 3 | -0.791982 | 0 | tetragonal |
mp-30842 | ZrPd3 | 10.623385 | 16.040667 | 0 | 0 | Pd-Zr | Unknown | 2 | 16 | -0.851502 | 0 | hexagonal |
mp-1017543 | ZrPd3 | 10.648859 | 16.002295 | 0 | 0 | Pd-Zr | Unknown | 2 | 4 | -0.826397 | 0 | cubic |
mp-9056 | ZrPdF6 | 4.258779 | 15.18866 | 2 | 0 | F-Pd-Zr | Unknown | 3 | 8 | -3.017145 | 1.1692 | trigonal |
mp-1065995 | ZrPt | 12.428519 | 19.126399 | 0 | 0 | Pt-Zr | Unknown | 2 | 4 | -1.231539 | 0 | orthorhombic |
mp-30858 | ZrPt3 | 17.227156 | 16.301513 | 0.000002 | 0 | Pt-Zr | Unknown | 2 | 4 | -1.122151 | 0 | cubic |
mp-1188129 | ZrPt3 | 17.212026 | 16.315842 | 0 | 0 | Pt-Zr | Unknown | 2 | 16 | -1.138994 | 0 | hexagonal |
mp-1205768 | ZrPt8 | 19.344345 | 15.755612 | 0.000002 | 0 | Pt-Zr | Unknown | 2 | 9 | -0.558645 | 0 | tetragonal |
mp-12109 | ZrRe2 | 14.70847 | 17.447748 | 0.000002 | 0 | Re-Zr | Unknown | 2 | 12 | -0.35678 | 0 | hexagonal |
mp-1079238 | ZrReSi | 10.54828 | 16.031747 | 0.000002 | 0 | Re-Si-Zr | Unknown | 3 | 9 | -0.745149 | 0 | hexagonal |
mp-1196218 | ZrReSi2 | 8.706122 | 15.907172 | 0.035448 | 0 | Re-Si-Zr | NM | 3 | 48 | -0.612093 | 0 | orthorhombic |
mp-2808 | ZrRh | 9.11251 | 17.687751 | 0.000066 | 0 | Rh-Zr | Unknown | 2 | 2 | -0.801351 | 0 | cubic |
mp-567181 | ZrRh | 8.907112 | 18.095631 | 0.000178 | 0 | Rh-Zr | Unknown | 2 | 8 | -0.88477 | 0 | orthorhombic |
mp-669917 | ZrRh | 8.892884 | 18.124582 | 0 | 0 | Rh-Zr | Unknown | 2 | 8 | -0.885285 | 0 | orthorhombic |
mp-1017545 | ZrRh | 8.940238 | 18.028582 | 0.000034 | 0 | Rh-Zr | NM | 2 | 4 | -0.834405 | 0 | orthorhombic |
mp-1215257 | ZrRh | 9.127886 | 17.657955 | 0.000003 | 0 | Rh-Zr | Unknown | 2 | 4 | -0.833622 | 0 | tetragonal |
mp-2043976 | ZrRh | 9.110114 | 17.692403 | 0 | 0 | Rh-Zr | Unknown | 2 | 4 | -0.816337 | 0 | orthorhombic |
mp-229 | ZrRh3 | 10.90702 | 15.222234 | 0.000014 | 0 | Rh-Zr | Unknown | 2 | 4 | -0.743184 | 0 | cubic |
mp-214 | ZrRu | 9.199433 | 17.354966 | 0.000004 | 0 | Ru-Zr | Unknown | 2 | 2 | -0.738869 | 0 | cubic |
mp-569979 | ZrRu2 | 9.908124 | 16.388652 | 0.001719 | 0 | Ru-Zr | Unknown | 2 | 12 | -0.411029 | 0 | hexagonal |
mp-10706 | ZrRu3C | 9.970171 | 13.538731 | 0.000004 | 0 | C-Ru-Zr | Unknown | 3 | 5 | -0.37748 | 0 | cubic |
mp-1925 | ZrS | 5.668867 | 18.057066 | 0.000351 | 0 | S-Zr | NM | 2 | 2 | -1.593786 | 0 | cubic |
mp-7859 | ZrS | 5.681258 | 18.017683 | 0.000005 | 0 | S-Zr | Unknown | 2 | 4 | -1.68456 | 0 | tetragonal |
mp-1186 | ZrS2 | 3.618665 | 23.763034 | 0 | 0 | S-Zr | Unknown | 2 | 3 | -1.848309 | 1.0418 | trigonal |
mp-9921 | ZrS3 | 3.608861 | 21.559193 | 0 | 0 | S-Zr | Unknown | 2 | 8 | -1.574734 | 1.0951 | monoclinic |
mp-3519 | ZrSO | 4.937206 | 15.615705 | 0 | 0 | O-S-Zr | Unknown | 3 | 12 | -2.847103 | 2.4195 | cubic |
mp-8231 | ZrSO | 5.616354 | 13.727402 | 0 | 0 | O-S-Zr | Unknown | 3 | 6 | -2.821432 | 0.7956 | tetragonal |
mp-10638 | ZrSb | 7.440695 | 23.765807 | 0.000305 | 0 | Sb-Zr | Unknown | 2 | 12 | -0.809809 | 0 | orthorhombic |
mp-569671 | ZrSb | 7.757679 | 22.79472 | 0 | 0 | Sb-Zr | Unknown | 2 | 8 | -0.801806 | 0 | cubic |
mp-979 | ZrSb2 | 7.471566 | 24.798707 | 0 | 0 | Sb-Zr | Unknown | 2 | 24 | -0.631527 | 0 | orthorhombic |
mp-22036 | ZrSbPd | 8.956843 | 19.738459 | 0 | 0 | Pd-Sb-Zr | Unknown | 3 | 12 | -0.803571 | 0 | orthorhombic |
mp-1100415 | ZrSbRh | 8.393218 | 20.832171 | 0 | 0 | Rh-Sb-Zr | Unknown | 3 | 3 | -1.140194 | 1.1648 | cubic |
mp-31457 | ZrSbRu | 8.276502 | 21.003195 | 0.000198 | 0 | Ru-Sb-Zr | Unknown | 3 | 3 | -0.667661 | 0 | cubic |
mp-1188015 | ZrSbRu2 | 10.225228 | 16.85365 | 0.999782 | 0 | Ru-Sb-Zr | Unknown | 3 | 4 | -0.487199 | 0 | cubic |
mp-1215201 | ZrSc | 4.700044 | 24.056375 | 0.058298 | 0 | Sc-Zr | Unknown | 2 | 2 | 0.025692 | 0 | hexagonal |
mp-1215239 | ZrSc(NiSn)2 | 6.938025 | 19.585367 | 0.010816 | 0 | Ni-Sc-Sn-Zr | NM | 4 | 6 | -0.643619 | 0 | trigonal |
mp-1077791 | ZrSc2 | 4.122885 | 24.318172 | 1.199264 | 0 | Sc-Zr | Unknown | 2 | 6 | -0.003399 | 0 | monoclinic |
mp-1215238 | ZrScB24 | 3.221057 | 7.844799 | 0.000747 | 0 | B-Sc-Zr | NM | 3 | 26 | -0.221026 | 0 | trigonal |
mp-2931468 | ZrScB24 | 3.229619 | 7.824003 | 0 | 0 | B-Sc-Zr | NM | 3 | 26 | -0.229202 | 0 | trigonal |
mp-1188031 | ZrScCo2 | 6.592748 | 15.996889 | 1.274077 | 0 | Co-Sc-Zr | Unknown | 3 | 4 | -0.350454 | 0 | cubic |
mp-1215207 | ZrScFe4 | 6.772635 | 14.693033 | 6.980113 | 0 | Fe-Sc-Zr | Unknown | 3 | 6 | -0.293036 | 0 | cubic |
mp-1215226 | ZrScMnNi3 | 7.148307 | 14.216581 | 2.412495 | 6 | Mn-Ni-Sc-Zr | FiM | 4 | 6 | -0.389107 | 0 | trigonal |
mp-977550 | ZrScOs2 | 12.616487 | 16.999596 | 0 | 0 | Os-Sc-Zr | Unknown | 3 | 4 | -0.480746 | 0 | cubic |
mp-2712853 | ZrScP(SO6)2 | 2.653334 | 15.582329 | 0.000104 | 0 | O-P-S-Sc-Zr | NM | 5 | 102 | -2.761208 | 3.9052 | monoclinic |
mp-1188014 | ZrScRu2 | 8.354367 | 16.811371 | 0.000006 | 0 | Ru-Sc-Zr | Unknown | 3 | 4 | -0.652718 | 0 | cubic |
mp-1188017 | ZrScTc2 | 7.983112 | 17.273894 | 0.000005 | 0 | Sc-Tc-Zr | Unknown | 3 | 4 | -0.223822 | 0 | cubic |
mp-1215264 | ZrScVNi3 | 6.878933 | 14.6125 | 0.456443 | 1 | Ni-Sc-V-Zr | FM | 4 | 6 | -0.336093 | 0 | trigonal |
mp-1183040 | ZrSe | 7.025813 | 20.11135 | 0 | 0 | Se-Zr | Unknown | 2 | 2 | -1.557152 | 0 | hexagonal |
mp-2076 | ZrSe2 | 5.139046 | 26.834638 | 0 | 0 | Se-Zr | Unknown | 2 | 3 | -1.580534 | 0.3296 | trigonal |
mp-1683 | ZrSe3 | 5.464371 | 24.92645 | 0 | 0 | Se-Zr | Unknown | 2 | 8 | -1.236771 | 0.3975 | monoclinic |
mp-893 | ZrSi | 5.607937 | 17.664078 | 0 | 0 | Si-Zr | Unknown | 2 | 8 | -0.983158 | 0 | orthorhombic |
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