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-1215917 | Zr4NiMo | 7.124863 | 20.180478 | 0.015975 | 0 | Mo-Ni-Zr | NM | 3 | 24 | -0.191595 | 0 | cubic |
mp-1103567 | Zr4NiP | 6.707949 | 18.754363 | 0.0009 | 0 | Ni-P-Zr | NM | 3 | 12 | -0.652164 | 0 | tetragonal |
mp-1215377 | Zr4O | 6.611601 | 19.132784 | 0 | 0 | O-Zr | Unknown | 2 | 15 | -1.240729 | 0 | trigonal |
mp-1193527 | Zr4Os2C | 10.243206 | 17.539667 | 0.010516 | 0 | C-Os-Zr | NM | 3 | 28 | -0.638016 | 0 | cubic |
mp-1194500 | Zr4Os2N | 10.589589 | 17.010662 | 0.000001 | 0 | N-Os-Zr | NM | 3 | 28 | -0.958414 | 0 | cubic |
mp-1215363 | Zr4Pd | 7.292878 | 21.463094 | 0.004351 | 0 | Pd-Zr | NM | 2 | 5 | -0.285048 | 0 | tetragonal |
mp-1194130 | Zr4Pd2N | 7.927795 | 17.706452 | 0.001381 | 0 | N-Pd-Zr | NM | 3 | 28 | -0.97691 | 0 | cubic |
mp-22479 | Zr4Pd2O | 8.060305 | 17.474007 | 2.837988 | 0 | O-Pd-Zr | NM | 3 | 28 | -1.253313 | 0 | cubic |
mp-1194252 | Zr4Pt2N | 10.42346 | 17.502715 | 0.000001 | 0 | N-Pt-Zr | NM | 3 | 28 | -1.340741 | 0 | cubic |
mp-1193819 | Zr4Re2N | 10.168926 | 17.526654 | 0.29047 | 0 | N-Re-Zr | NM | 3 | 28 | -0.680671 | 0 | cubic |
mp-1194108 | Zr4Rh2N | 8.153328 | 17.012159 | 0.000004 | 0 | N-Rh-Zr | NM | 3 | 28 | -1.128132 | 0 | cubic |
mp-1193127 | Zr4Ru2N | 8.017371 | 17.192028 | 0.03045 | 0 | N-Ru-Zr | NM | 3 | 28 | -0.963158 | 0 | cubic |
mp-1215369 | Zr4Sc(NiSn)5 | 7.259204 | 19.777204 | 0.00023 | 0 | Ni-Sc-Sn-Zr | NM | 4 | 15 | -0.662167 | 0 | trigonal |
mp-1215374 | Zr4Sc5N10 | 5.223161 | 12.210452 | 0 | 0 | N-Sc-Zr | NM | 3 | 19 | -1.905282 | 0 | monoclinic |
mp-1215356 | Zr4Si3Sb5 | 6.79858 | 21.533558 | 0.04854 | 0 | Sb-Si-Zr | NM | 3 | 12 | -0.646565 | 0 | tetragonal |
mp-1215385 | Zr4TaGe4 | 8.289377 | 18.616616 | 0.000001 | 0 | Ge-Ta-Zr | NM | 3 | 36 | -0.844102 | 0 | tetragonal |
mp-1215653 | Zr4Ti(PbO3)5 | 7.522704 | 14.910818 | 0.000898 | 0 | O-Pb-Ti-Zr | NM | 4 | 25 | -2.815819 | 2.9316 | monoclinic |
mp-1216434 | Zr4Ti(PbO3)5 | 7.656217 | 14.650797 | 0.000146 | 0 | O-Pb-Ti-Zr | NM | 4 | 50 | -2.815231 | 2.8584 | triclinic |
mp-1215364 | Zr4WC5 | 8.060042 | 12.542351 | 0.002696 | 0 | C-W-Zr | NM | 3 | 10 | -0.781836 | 0 | trigonal |
mp-632693 | Zr5(In2Rh)2 | 8.2141 | 20.605383 | 0 | 0 | In-Rh-Zr | NM | 3 | 22 | -0.649982 | 0 | orthorhombic |
mp-1207548 | Zr5(VSb3)6 | 7.559234 | 22.371895 | 17.974544 | 12 | Sb-V-Zr | FM | 3 | 58 | -0.319202 | 0 | tetragonal |
mp-1207383 | Zr5(ZnSi)4 | 6.110048 | 17.353636 | 0.001506 | 0 | Si-Zn-Zr | NM | 3 | 13 | -0.646936 | 0 | tetragonal |
mp-1207654 | Zr54Os17 | 9.114985 | 20.937522 | 0.025784 | 0 | Os-Zr | NM | 2 | 71 | -0.313899 | 0 | orthorhombic |
mp-1205473 | Zr5AgPb3 | 9.74406 | 22.449182 | 0.007323 | 0 | Ag-Pb-Zr | Unknown | 3 | 18 | -0.344672 | 0 | hexagonal |
mp-1190110 | Zr5AgSb3 | 7.878526 | 21.762195 | 0.124712 | 0 | Ag-Sb-Zr | NM | 3 | 18 | -0.693029 | 0 | hexagonal |
mp-2044 | Zr5Al3 | 5.33625 | 20.89053 | 0.003023 | 0 | Al-Zr | NM | 2 | 16 | -0.400025 | 0 | hexagonal |
mp-16724 | Zr5Al3 | 5.38192 | 20.713258 | 4.937114 | 0 | Al-Zr | Unknown | 2 | 16 | -0.435864 | 0 | tetragonal |
mp-972176 | Zr5Al3C | 5.384151 | 18.815739 | 0.005695 | 0 | Al-C-Zr | NM | 3 | 18 | -0.595171 | 0 | hexagonal |
mp-1207406 | Zr5Al3N | 5.462886 | 18.611966 | 0.012088 | 0 | Al-N-Zr | NM | 3 | 18 | -0.822729 | 0 | hexagonal |
mp-570774 | Zr5Al4 | 5.244055 | 19.845132 | 0.830598 | 0 | Al-Zr | Unknown | 2 | 18 | -0.462321 | 0 | hexagonal |
mp-637263 | Zr5AlNi4 | 6.910061 | 17.251073 | 0.000128 | 0 | Al-Ni-Zr | NM | 3 | 20 | -0.460199 | 0 | tetragonal |
mp-1215365 | Zr5AlNi4 | 6.877804 | 17.331981 | 0.004754 | 0 | Al-Ni-Zr | NM | 3 | 20 | -0.422327 | 0 | tetragonal |
mp-1256151 | Zr5AlNi4 | 6.865316 | 17.363508 | 0.047474 | 0 | Al-Ni-Zr | NM | 3 | 20 | -0.459569 | 0 | tetragonal |
mp-1106219 | Zr5AlPb3 | 9.138388 | 22.30396 | 0 | 0 | Al-Pb-Zr | Unknown | 3 | 18 | -0.455288 | 0 | hexagonal |
mp-1106245 | Zr5AlSb3 | 7.363115 | 21.258676 | 0 | 0 | Al-Sb-Zr | Unknown | 3 | 18 | -0.800241 | 0 | hexagonal |
mp-510321 | Zr5AlSn3 | 7.187205 | 21.5441 | 0.000006 | 0 | Al-Sn-Zr | NM | 3 | 18 | -0.664041 | 0 | hexagonal |
mp-1207392 | Zr5Bi3 | 9.237655 | 24.336067 | 1.15195 | 0 | Bi-Zr | NM | 2 | 16 | -0.300633 | 0 | hexagonal |
mp-1189916 | Zr5CdPb3 | 9.648009 | 22.759549 | 0.000003 | 0 | Cd-Pb-Zr | Unknown | 3 | 18 | -0.354364 | 0 | hexagonal |
mp-1207394 | Zr5CdSb2 | 7.546002 | 22.337033 | 0.001124 | 0 | Cd-Sb-Zr | NM | 3 | 16 | -0.590507 | 0 | tetragonal |
mp-1215734 | Zr5Co19P12 | 7.544787 | 11.906527 | 12.131089 | 18 | Co-P-Zr | FM | 3 | 36 | -0.872657 | 0 | hexagonal |
mp-1215360 | Zr5Co4Ni | 7.48029 | 16.661269 | 3.044008 | 5 | Co-Ni-Zr | FiM | 3 | 10 | -0.289513 | 0 | tetragonal |
mp-1207404 | Zr5CoSb3 | 7.842523 | 20.710846 | 0.001065 | 2 | Co-Sb-Zr | AFM | 3 | 18 | -0.733012 | 0 | hexagonal |
mp-1207417 | Zr5CrSb2 | 7.19548 | 21.68238 | 0.000107 | 2 | Cr-Sb-Zr | AFM | 3 | 16 | -0.543907 | 0 | tetragonal |
mp-1188159 | Zr5CuBi3 | 9.632165 | 21.963286 | 0.000001 | 0 | Bi-Cu-Zr | Unknown | 3 | 18 | -0.394317 | 0 | hexagonal |
mp-1188531 | Zr5CuPb3 | 9.629501 | 21.867024 | 0.000002 | 0 | Cu-Pb-Zr | Unknown | 3 | 18 | -0.287505 | 0 | hexagonal |
mp-1188208 | Zr5CuSb3 | 7.850031 | 20.799456 | 0 | 0 | Cu-Sb-Zr | Unknown | 3 | 18 | -0.748617 | 0 | hexagonal |
mp-1106301 | Zr5CuSn3 | 7.641932 | 21.144935 | 0.00826 | 0 | Cu-Sn-Zr | Unknown | 3 | 18 | -0.540349 | 0 | hexagonal |
mp-1189764 | Zr5FeSb3 | 7.711433 | 20.989033 | 3.007535 | 2 | Fe-Sb-Zr | FM | 3 | 18 | -0.683445 | 0 | hexagonal |
mp-1106169 | Zr5Ga3 | 6.756422 | 20.438672 | 2.471867 | 0 | Ga-Zr | Unknown | 2 | 16 | -0.589608 | 0 | hexagonal |
mp-1188336 | Zr5Ga4 | 6.981077 | 19.425786 | 1.687877 | 0 | Ga-Zr | Unknown | 2 | 18 | -0.621367 | 0 | hexagonal |
mp-1189448 | Zr5GaPb3 | 9.548125 | 22.172752 | 0.000018 | 0 | Ga-Pb-Zr | Unknown | 3 | 18 | -0.525471 | 0 | hexagonal |
mp-31207 | Zr5GaSn3 | 7.589211 | 21.441997 | 0.000004 | 0 | Ga-Sn-Zr | Unknown | 3 | 18 | -0.732939 | 0 | hexagonal |
mp-17706 | Zr5Ge3 | 7.049822 | 19.845708 | 0.00126 | 0 | Ge-Zr | Unknown | 2 | 16 | -0.878466 | 0 | hexagonal |
mp-1200749 | Zr5Ge4 | 7.134232 | 19.310517 | 0.000008 | 0 | Ge-Zr | Unknown | 2 | 36 | -0.928106 | 0 | tetragonal |
mp-1189075 | Zr5GeSb3 | 7.776043 | 21.213137 | 0 | 0 | Ge-Sb-Zr | Unknown | 3 | 18 | -0.89045 | 0 | hexagonal |
mp-684985 | Zr5I18 | 4.168245 | 47.465942 | 0.352844 | 0 | I-Zr | NM | 2 | 69 | -1.201642 | 0 | triclinic |
mp-1190397 | Zr5In3Ag | 7.60433 | 22.04159 | 2.552486 | 4 | Ag-In-Zr | FM | 3 | 18 | -0.313219 | 0 | hexagonal |
mp-1189765 | Zr5In3Cu | 7.09777 | 22.462531 | 0.00023 | 0 | Cu-In-Zr | NM | 3 | 18 | -0.230305 | 0 | hexagonal |
mp-1190391 | Zr5InPb3 | 9.578409 | 22.971293 | 0.000003 | 0 | In-Pb-Zr | Unknown | 3 | 18 | -0.409003 | 0 | hexagonal |
mp-1215568 | Zr5Ir2Os | 10.916602 | 19.599243 | 0.023908 | 0 | Ir-Os-Zr | NM | 3 | 16 | -0.717171 | 0 | orthorhombic |
mp-30749 | Zr5Ir3 | 10.963964 | 19.552197 | 0.000002 | 0 | Ir-Zr | Unknown | 2 | 48 | -0.858642 | 0 | hexagonal |
mp-1188697 | Zr5Ir3 | 11.089566 | 19.330746 | 0.000002 | 0 | Ir-Zr | Unknown | 2 | 16 | -0.8472 | 0 | hexagonal |
mp-1106076 | Zr5NiSb3 | 7.859095 | 20.661547 | 0.072649 | 0 | Ni-Sb-Zr | NM | 3 | 18 | -0.774842 | 0 | hexagonal |
mp-1192450 | Zr5NiSb9 | 7.636585 | 23.348595 | 0.008812 | 0 | Ni-Sb-Zr | NM | 3 | 30 | -0.67407 | 0 | tetragonal |
mp-29932 | Zr5P7Pd9 | 8.185292 | 15.753392 | 0 | 0 | P-Pd-Zr | NM | 3 | 21 | -0.933655 | 0 | orthorhombic |
mp-681992 | Zr5Pb3 | 9.462743 | 23.64003 | 0.000003 | 0 | Pb-Zr | Unknown | 2 | 16 | -0.375258 | 0 | hexagonal |
mp-1188953 | Zr5Pt3 | 10.700656 | 20.200151 | 0.018093 | 0 | Pt-Zr | NM | 2 | 16 | -0.923608 | 0 | hexagonal |
mp-1374 | Zr5Re24 | 17.597785 | 16.025334 | 0.000001 | 0 | Re-Zr | Unknown | 2 | 29 | -0.21693 | 0 | cubic |
mp-1215375 | Zr5S8 | 3.98336 | 22.852114 | 0.227895 | 0 | S-Zr | NM | 2 | 13 | -1.762313 | 0 | cubic |
mp-2649 | Zr5Sb3 | 7.549212 | 22.58459 | 2.043872 | 0 | Sb-Zr | Unknown | 2 | 16 | -0.765968 | 0 | hexagonal |
mp-505759 | Zr5Sb3 | 7.470442 | 22.822726 | 0.000001 | 0 | Sb-Zr | Unknown | 2 | 32 | -0.774957 | 0 | orthorhombic |
mp-1105693 | Zr5Sb3As | 7.751222 | 21.335376 | 0 | 0 | As-Sb-Zr | Unknown | 3 | 18 | -0.828126 | 0 | hexagonal |
mp-1105738 | Zr5Sb3C | 7.704761 | 19.957515 | 0 | 0 | C-Sb-Zr | Unknown | 3 | 18 | -0.880142 | 0 | hexagonal |
mp-1188355 | Zr5Sb3P | 7.474673 | 21.039937 | 0 | 0 | P-Sb-Zr | Unknown | 3 | 18 | -0.898329 | 0 | hexagonal |
mp-1189323 | Zr5Sb3S | 7.502596 | 20.988467 | 0 | 0 | S-Sb-Zr | Unknown | 3 | 18 | -0.993694 | 0 | hexagonal |
mp-1106288 | Zr5Sb3Se | 7.700587 | 21.572423 | 0.000002 | 0 | Sb-Se-Zr | Unknown | 3 | 18 | -0.953715 | 0 | hexagonal |
mp-570196 | Zr5Sb4 | 7.817055 | 22.261212 | 0.000163 | 0 | Sb-Zr | Unknown | 2 | 18 | -0.769753 | 0 | hexagonal |
mp-675672 | Zr5Sc2O13 | 5.264178 | 11.892516 | 0.005696 | 0 | O-Sc-Zr | NM | 3 | 40 | -3.807544 | 3.647 | trigonal |
mp-1215392 | Zr5Sc5Ga6 | 5.515183 | 20.685249 | 0.015796 | 0 | Ga-Sc-Zr | NM | 3 | 16 | -0.579878 | 0 | orthorhombic |
mp-568115 | Zr5Si3 | 5.821787 | 19.266341 | 0.000001 | 0 | Si-Zr | Unknown | 2 | 16 | -0.871925 | 0 | hexagonal |
mp-1207408 | Zr5Si3N | 6.036515 | 16.944562 | 0 | 0 | N-Si-Zr | Unknown | 3 | 18 | -1.181274 | 0 | hexagonal |
mp-1304 | Zr5Si4 | 5.670814 | 18.495354 | 0.000002 | 0 | Si-Zr | Unknown | 2 | 36 | -0.95523 | 0 | tetragonal |
mp-1188445 | Zr5SiPb3 | 9.255204 | 22.044454 | 0.00013 | 0 | Pb-Si-Zr | Unknown | 3 | 18 | -0.570023 | 0 | hexagonal |
mp-542816 | Zr5SiSb3 | 7.466628 | 20.991239 | 0.000001 | 0 | Sb-Si-Zr | Unknown | 3 | 18 | -0.892824 | 0 | hexagonal |
mp-1106020 | Zr5SiSn3 | 7.279756 | 21.298179 | 0 | 0 | Si-Sn-Zr | Unknown | 3 | 18 | -0.779477 | 0 | hexagonal |
mp-1094254 | Zr5Sn | 6.910901 | 23.019855 | 0.00007 | 0 | Sn-Zr | NM | 2 | 6 | -0.21821 | 0 | hexagonal |
mp-510522 | Zr5Sn3 | 7.394985 | 22.798777 | 0.000015 | 0 | Sn-Zr | Unknown | 2 | 16 | -0.640402 | 0 | hexagonal |
mp-1188640 | Zr5Sn3As | 7.60457 | 21.524822 | 0.000001 | 0 | As-Sn-Zr | Unknown | 3 | 18 | -0.772853 | 0 | hexagonal |
mp-1188408 | Zr5Sn3B | 7.392264 | 20.542872 | 0.000187 | 0 | B-Sn-Zr | Unknown | 3 | 18 | -0.747736 | 0 | hexagonal |
mp-1207413 | Zr5Sn3C | 7.516069 | 20.233939 | 0.00005 | 0 | C-Sn-Zr | Unknown | 3 | 18 | -0.772741 | 0 | hexagonal |
mp-1189871 | Zr5Sn3N | 7.674613 | 19.863926 | 0.000001 | 0 | N-Sn-Zr | Unknown | 3 | 18 | -0.96591 | 0 | hexagonal |
mp-779662 | Zr5Sn3O | 7.727126 | 19.776512 | 0.000007 | 0 | O-Sn-Zr | Unknown | 3 | 18 | -1.115565 | 0 | hexagonal |
mp-1188507 | Zr5Sn3P | 7.34836 | 21.171859 | 0.000001 | 0 | P-Sn-Zr | Unknown | 3 | 18 | -0.839234 | 0 | hexagonal |
mp-1189510 | Zr5Sn3S | 7.382886 | 21.100119 | 0.000005 | 0 | S-Sn-Zr | Unknown | 3 | 18 | -0.934891 | 0 | hexagonal |
mp-1190294 | Zr5Sn3Se | 7.587588 | 21.671198 | 0.000002 | 0 | Se-Sn-Zr | Unknown | 3 | 18 | -0.889504 | 0 | hexagonal |
mp-543001 | Zr5Sn4 | 7.692895 | 22.327895 | 0 | 0 | Sn-Zr | Unknown | 2 | 18 | -0.657004 | 0 | hexagonal |
mp-1188487 | Zr5SnPb3 | 9.564273 | 23.080326 | 0 | 0 | Pb-Sn-Zr | Unknown | 3 | 18 | -0.458609 | 0 | hexagonal |
mp-350 | Zr5Te4 | 7.003356 | 25.463097 | 0 | 0 | Te-Zr | Unknown | 2 | 9 | -0.965327 | 0 | tetragonal |
mp-29957 | Zr5Te6 | 7.034555 | 26.217513 | 0.035564 | 0 | Te-Zr | Unknown | 2 | 33 | -1.037564 | 0 | trigonal |
mp-1189342 | Zr5TePb3 | 9.55264 | 23.280137 | 0.000001 | 0 | Pb-Te-Zr | Unknown | 3 | 18 | -0.49311 | 0 | hexagonal |
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