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-9929 | ZrCuSiAs | 6.538644 | 16.366121 | 0.000084 | 0 | As-Cu-Si-Zr | NM | 4 | 8 | -0.606856 | 0 | tetragonal |
mp-20588 | ZrCuSiP | 5.772807 | 15.376915 | 0 | 0 | Cu-P-Si-Zr | NM | 4 | 8 | -0.715734 | 0 | tetragonal |
mp-1101867 | ZrCuSn | 8.126701 | 18.626837 | 0 | 0 | Cu-Sn-Zr | Unknown | 3 | 12 | -0.391428 | 0 | orthorhombic |
mp-561384 | ZrF4 | 4.597942 | 12.078074 | 0 | 0 | F-Zr | Unknown | 2 | 40 | -3.999429 | 4.8934 | tetragonal |
mp-1105223 | ZrF4 | 4.633827 | 11.984538 | 0 | 0 | F-Zr | Unknown | 2 | 20 | -4.000017 | 5.3453 | monoclinic |
mp-1194272 | ZrF4 | 4.531921 | 12.254024 | 0 | 0 | F-Zr | Unknown | 2 | 30 | -3.996249 | 4.6006 | monoclinic |
mp-767499 | ZrFe(PO4)3 | 2.966611 | 14.223493 | 17.827773 | 4 | Fe-O-P-Zr | FM | 4 | 68 | -2.567436 | 0 | orthorhombic |
mp-1718 | ZrFe2 | 7.5473 | 14.881553 | 7.115718 | 0 | Fe-Zr | Unknown | 2 | 6 | -0.280683 | 0 | cubic |
mp-1190681 | ZrFe2 | 7.510037 | 14.955392 | 29.310168 | 0 | Fe-Zr | Unknown | 2 | 24 | -0.278216 | 0 | hexagonal |
mp-1207418 | ZrFeAs | 7.871388 | 15.610294 | 0.000122 | 0 | As-Fe-Zr | Unknown | 3 | 12 | -0.755328 | 0 | orthorhombic |
mp-28208 | ZrFeCl6 | 2.553694 | 29.243927 | 8.001412 | 2 | Cl-Fe-Zr | FM | 3 | 16 | -1.829264 | 0.8643 | trigonal |
mp-2767155 | ZrFeCl6 | 2.848468 | 26.217621 | 8 | 2 | Cl-Fe-Zr | FM | 3 | 16 | -1.64261 | 1.1456 | monoclinic |
mp-1215271 | ZrFeCo | 8.015116 | 14.226232 | 4.237154 | 6 | Co-Fe-Zr | FiM | 3 | 6 | -0.281785 | 0 | orthorhombic |
mp-562418 | ZrFeF6 | 3.444722 | 15.730562 | 4 | 1 | F-Fe-Zr | FM | 3 | 8 | -3.497807 | 2.136 | trigonal |
mp-1201558 | ZrFeGe2 | 7.712726 | 15.735581 | 16.035544 | 12 | Fe-Ge-Zr | FM | 3 | 48 | -0.509151 | 0 | orthorhombic |
mp-1215339 | ZrFeMo | 8.089589 | 16.627376 | 5.171593 | 7 | Fe-Mo-Zr | FiM | 3 | 12 | -0.135005 | 0 | orthorhombic |
mp-20892 | ZrFeP | 7.146888 | 13.789077 | 0.007622 | 0 | Fe-P-Zr | Unknown | 3 | 12 | -1.051521 | 0 | orthorhombic |
mp-743600 | ZrFeP3PbO12 | 4.044448 | 14.579499 | 9.997885 | 2 | Fe-O-P-Pb-Zr | FM | 5 | 36 | -2.729562 | 2.3786 | trigonal |
mp-1215350 | ZrFeRe | 11.574652 | 15.937637 | 6.835188 | 4 | Fe-Re-Zr | FM | 3 | 12 | -0.270141 | 0 | orthorhombic |
mp-961652 | ZrFeSb | 7.564337 | 19.671301 | 0.997981 | 2 | Fe-Sb-Zr | FiM | 3 | 3 | -0.504805 | 0 | cubic |
mp-1102452 | ZrFeSi | 6.45261 | 15.024974 | 0.000611 | 0 | Fe-Si-Zr | Unknown | 3 | 12 | -0.731801 | 0 | orthorhombic |
mp-1199521 | ZrFeSi2 | 5.875308 | 14.360436 | 4.2644 | 10 | Fe-Si-Zr | FiM | 3 | 48 | -0.669065 | 0 | orthorhombic |
mp-961649 | ZrFeTe | 7.947743 | 19.129061 | 0.000044 | 0 | Fe-Te-Zr | NM | 3 | 3 | -0.672531 | 1.1293 | cubic |
mp-30682 | ZrGa | 6.956969 | 19.207989 | 0 | 0 | Ga-Zr | Unknown | 2 | 8 | -0.73012 | 0 | tetragonal |
mp-30683 | ZrGa2 | 7.212641 | 17.702094 | 0 | 0 | Ga-Zr | Unknown | 2 | 6 | -0.619017 | 0 | orthorhombic |
mp-1201034 | ZrGa2Co | 7.747105 | 15.518616 | 0.031299 | 0 | Co-Ga-Zr | NM | 3 | 40 | -0.532181 | 0 | tetragonal |
mp-1200150 | ZrGa2Ni | 7.881555 | 15.241257 | 0.000008 | 0 | Ga-Ni-Zr | NM | 3 | 40 | -0.588298 | 0 | tetragonal |
mp-30685 | ZrGa3 | 7.258697 | 17.179885 | 0 | 0 | Ga-Zr | Unknown | 2 | 4 | -0.513308 | 0 | tetragonal |
mp-1080001 | ZrGa3 | 7.311593 | 17.055596 | 0 | 0 | Ga-Zr | Unknown | 2 | 8 | -0.526327 | 0 | tetragonal |
mp-1025355 | ZrGa5Co | 7.474561 | 15.829514 | 0 | 0 | Co-Ga-Zr | Unknown | 3 | 7 | -0.415438 | 0 | tetragonal |
mp-1215402 | ZrGa6(FeCo)3 | 7.932208 | 13.75045 | 7.723353 | 6 | Co-Fe-Ga-Zr | FM | 4 | 13 | -0.29746 | 0 | triclinic |
mp-12951 | ZrGaAu | 10.694123 | 18.525111 | 0 | 0 | Au-Ga-Zr | Unknown | 3 | 6 | -0.69073 | 0 | hexagonal |
mp-1079246 | ZrGaCo | 7.902339 | 15.401333 | 1.341693 | 0 | Co-Ga-Zr | Unknown | 3 | 9 | -0.54517 | 0 | hexagonal |
mp-1188052 | ZrGaCo2 | 8.465166 | 13.673108 | 1.015824 | 0 | Co-Ga-Zr | Unknown | 3 | 4 | -0.429422 | 0 | cubic |
mp-1077351 | ZrGaCu | 7.539139 | 16.481961 | 0.000393 | 0 | Cu-Ga-Zr | Unknown | 3 | 6 | -0.437303 | 0 | hexagonal |
mp-1078832 | ZrGaNi | 7.824592 | 15.5374 | 0 | 0 | Ga-Ni-Zr | Unknown | 3 | 9 | -0.646892 | 0 | hexagonal |
mp-22580 | ZrGaNi2 | 8.309957 | 13.90453 | 0.000224 | 0 | Ga-Ni-Zr | Unknown | 3 | 4 | -0.52986 | 0 | cubic |
mp-2712821 | ZrGaP(SO6)2 | 2.980078 | 14.685636 | 0.000187 | 0 | Ga-O-P-S-Zr | NM | 5 | 102 | -2.437484 | 3.569 | monoclinic |
mp-972183 | ZrGaPd2 | 9.408125 | 16.493402 | 0.000001 | 0 | Ga-Pd-Zr | Unknown | 3 | 4 | -0.753529 | 0 | cubic |
mp-601253 | ZrGaPt | 11.228182 | 17.551175 | 0.000001 | 0 | Ga-Pt-Zr | Unknown | 3 | 18 | -0.975324 | 0 | hexagonal |
mp-1080495 | ZrGaPt | 11.192448 | 17.607211 | 0 | 0 | Ga-Pt-Zr | Unknown | 3 | 9 | -0.962278 | 0 | hexagonal |
mp-1078756 | ZrGaRh | 8.654284 | 16.875549 | 0.000001 | 0 | Ga-Rh-Zr | Unknown | 3 | 9 | -0.823552 | 0 | hexagonal |
mp-1188021 | ZrGaRh2 | 9.772078 | 15.580513 | 0.000433 | 0 | Ga-Rh-Zr | Unknown | 3 | 4 | -0.831962 | 0 | cubic |
mp-1188059 | ZrGaRu2 | 9.810009 | 15.364924 | 0.000183 | 0 | Ga-Ru-Zr | Unknown | 3 | 4 | -0.606784 | 0 | cubic |
mp-1025513 | ZrGe | 7.237835 | 18.797236 | 0 | 0 | Ge-Zr | Unknown | 2 | 8 | -0.880393 | 0 | orthorhombic |
mp-2430 | ZrGe2 | 7.171395 | 18.254194 | 0 | 0 | Ge-Zr | Unknown | 2 | 6 | -0.629128 | 0 | orthorhombic |
mp-31084 | ZrGe2Rh | 8.551618 | 16.476494 | 0.000003 | 0 | Ge-Rh-Zr | NM | 3 | 48 | -0.75375 | 0 | orthorhombic |
mp-1207384 | ZrGeAs | 6.848718 | 19.29864 | 0.000094 | 0 | As-Ge-Zr | NM | 3 | 12 | -0.685628 | 0 | orthorhombic |
mp-1095472 | ZrGeIr | 11.734772 | 16.79585 | 0 | 0 | Ge-Ir-Zr | Unknown | 3 | 12 | -0.992365 | 0 | orthorhombic |
mp-1102693 | ZrGeMo | 8.117668 | 17.715051 | 0.001012 | 0 | Ge-Mo-Zr | NM | 3 | 12 | -0.592009 | 0 | orthorhombic |
mp-8042 | ZrGeO4 | 6.013206 | 10.487281 | 0 | 0 | Ge-O-Zr | Unknown | 3 | 12 | -2.964421 | 3.7501 | tetragonal |
mp-1091395 | ZrGeOs | 11.783548 | 16.632991 | 0.073593 | 0 | Ge-Os-Zr | Unknown | 3 | 9 | -0.713031 | 0 | hexagonal |
mp-2713497 | ZrGeP2SO12 | 3.098961 | 14.179811 | 0.00013 | 0 | Ge-O-P-S-Zr | NM | 5 | 102 | -2.572918 | 2.7413 | triclinic |
mp-1103608 | ZrGePd | 8.724166 | 17.148426 | 0 | 0 | Ge-Pd-Zr | Unknown | 3 | 12 | -0.903119 | 0 | orthorhombic |
mp-1095610 | ZrGePt | 11.597669 | 17.131235 | 0 | 0 | Ge-Pt-Zr | Unknown | 3 | 12 | -1.079888 | 0 | orthorhombic |
mp-1101959 | ZrGeRh | 8.825332 | 16.731427 | 0.000008 | 0 | Ge-Rh-Zr | Unknown | 3 | 12 | -1.012243 | 0 | orthorhombic |
mp-637736 | ZrGeRu | 8.884633 | 16.505399 | 0.000044 | 0 | Ge-Ru-Zr | Unknown | 3 | 18 | -0.863482 | 0 | orthorhombic |
mp-977443 | ZrGeRu2 | 9.962351 | 15.251519 | 0 | 0 | Ge-Ru-Zr | Unknown | 3 | 4 | -0.671283 | 0 | cubic |
mp-4997 | ZrGeS | 6.088044 | 17.813482 | 0 | 0 | Ge-S-Zr | Unknown | 3 | 6 | -1.30362 | 0 | tetragonal |
mp-9463 | ZrGeSb | 7.452498 | 21.213908 | 0.000016 | 0 | Ge-Sb-Zr | Unknown | 3 | 6 | -0.647943 | 0 | tetragonal |
mp-4878 | ZrGeSe | 6.968104 | 19.288782 | 0 | 0 | Ge-Se-Zr | Unknown | 3 | 6 | -1.190351 | 0 | tetragonal |
mp-3208 | ZrGeTe | 6.75648 | 23.877689 | 0 | 0 | Ge-Te-Zr | Unknown | 3 | 6 | -0.898266 | 0 | tetragonal |
mp-13542 | ZrGeTe4 | 5.966838 | 31.27401 | 0 | 0 | Ge-Te-Zr | Unknown | 3 | 12 | -0.601916 | 0.3762 | orthorhombic |
mp-632219 | ZrH | 5.657335 | 13.535944 | 0.004307 | 0 | H-Zr | NM | 2 | 2 | -0.395258 | 0 | tetragonal |
mp-697179 | ZrH | 5.850028 | 13.090087 | 0.000005 | 0 | H-Zr | Unknown | 2 | 8 | -0.491279 | 0 | tetragonal |
mp-707343 | ZrH12C2(NF)6 | 1.846362 | 10.837967 | 0.000139 | 0 | C-F-H-N-Zr | NM | 5 | 54 | -1.274504 | 4.7771 | triclinic |
mp-24155 | ZrH2 | 5.535906 | 9.322681 | 0.000149 | 0 | H-Zr | NM | 2 | 3 | -0.630069 | 0 | cubic |
mp-24286 | ZrH2 | 5.637323 | 9.154964 | 0 | 0 | H-Zr | Unknown | 2 | 3 | -0.636864 | 0 | tetragonal |
mp-1203669 | ZrH24C8(NF3)2 | 1.325654 | 10.800136 | 0.0006 | 0 | C-F-H-N-Zr | NM | 5 | 41 | -0.813555 | 6.55208 | trigonal |
mp-24508 | ZrH3NF4 | 3.263807 | 10.415622 | 0.000094 | 0 | F-H-N-Zr | NM | 4 | 36 | -2.424971 | 4.690859 | triclinic |
mp-1203733 | ZrH5S3O14 | 2.332415 | 12.890763 | 2.087166 | 2 | H-O-S-Zr | FM | 4 | 46 | -1.821468 | 0.0062 | triclinic |
mp-1192835 | ZrH6(OF3)2 | 2.729261 | 9.866996 | 0.002671 | 0 | F-H-O-Zr | NM | 4 | 30 | -2.372911 | 6.0184 | monoclinic |
mp-707811 | ZrH6NOF5 | 2.689361 | 9.802848 | 0.000115 | 0 | F-H-N-O-Zr | NM | 5 | 56 | -2.150393 | 5.7752 | monoclinic |
mp-706386 | ZrH6O3F4 | 2.730329 | 9.612046 | 0 | 0 | F-H-O-Zr | NM | 4 | 28 | -2.253322 | 5.3965 | triclinic |
mp-1201375 | ZrH6O3F4 | 2.60214 | 10.085562 | 0.005961 | 0 | F-H-O-Zr | NM | 4 | 56 | -2.253921 | 5.3079 | monoclinic |
mp-722270 | ZrH7CN4F5 | 2.231094 | 10.804711 | 0.001045 | 0 | C-F-H-N-Zr | NM | 5 | 72 | -1.477055 | 4.319009 | orthorhombic |
mp-1215373 | ZrH8C2S(OF2)2 | 2.017252 | 12.044164 | 0.000209 | 0 | C-F-H-O-S-Zr | NM | 6 | 72 | -1.533852 | 4.5435 | orthorhombic |
mp-1204872 | ZrH8Pb(C3O8)2 | 2.943014 | 11.188381 | 0.00043 | 0 | C-H-O-Pb-Zr | NM | 5 | 128 | -1.658114 | 2.9122 | monoclinic |
mp-1203953 | ZrH9N3F7 | 2.68726 | 8.505946 | 0.009403 | 0 | F-H-N-Zr | NM | 4 | 80 | -1.706807 | 5.7053 | monoclinic |
mp-2510 | ZrHg | 11.420002 | 21.215781 | 0.00011 | 0 | Hg-Zr | Unknown | 2 | 4 | -0.166734 | 0 | tetragonal |
mp-1608 | ZrHg3 | 13.346822 | 21.554638 | 0.000007 | 0 | Hg-Zr | Unknown | 2 | 4 | -0.061654 | 0 | cubic |
mp-1188042 | ZrHg3 | 13.452038 | 21.386046 | 0.00001 | 0 | Hg-Zr | Unknown | 2 | 8 | -0.037674 | 0 | hexagonal |
mp-1207395 | ZrHg3(SBr3)2 | 5.48529 | 31.194584 | 0.000838 | 0 | Br-Hg-S-Zr | NM | 4 | 24 | -1.106959 | 1.8586 | monoclinic |
mp-554183 | ZrHg3(SCl3)2 | 4.738676 | 28.321212 | 0.000373 | 0 | Cl-Hg-S-Zr | NM | 4 | 24 | -1.375443 | 2.5582 | monoclinic |
mp-569970 | ZrHg3(SeBr3)2 | 5.679898 | 32.410768 | 0.000436 | 0 | Br-Hg-Se-Zr | NM | 4 | 24 | -1.058609 | 1.9299 | monoclinic |
mp-570520 | ZrHg3(SeCl3)2 | 4.987772 | 29.508878 | 0.003305 | 0 | Cl-Hg-Se-Zr | NM | 4 | 24 | -1.324482 | 2.5759 | monoclinic |
mp-1200713 | ZrHg4(PCl3)2 | 5.177213 | 28.823409 | 0.001851 | 0 | Cl-Hg-P-Zr | NM | 4 | 104 | -1.182137 | 2.1134 | orthorhombic |
mp-1202051 | ZrHgH10C6O17 | 2.8352 | 10.809225 | 0.004122 | 0 | C-H-Hg-O-Zr | NM | 5 | 140 | -1.555371 | 3.2128 | monoclinic |
mp-28241 | ZrI2 | 5.311546 | 35.955676 | 1.995679 | 0 | I-Zr | NM | 2 | 18 | -1.086331 | 0.0754 | trigonal |
mp-570506 | ZrI2 | 5.622173 | 33.969113 | 0 | 0 | I-Zr | Unknown | 2 | 12 | -1.145353 | 0.2846 | orthorhombic |
mp-571279 | ZrI2 | 5.644234 | 33.836344 | 0 | 0 | I-Zr | Unknown | 2 | 12 | -1.145334 | 0.2349 | monoclinic |
mp-23282 | ZrI3 | 4.9026 | 39.961987 | 0.000001 | 0 | I-Zr | NM | 2 | 8 | -1.24268 | 0 | hexagonal |
mp-570188 | ZrI3 | 4.679505 | 41.867172 | 0.000002 | 0 | I-Zr | Unknown | 2 | 16 | -1.246911 | 0.162304 | orthorhombic |
mp-541112 | ZrI4 | 2.08288 | 95.483201 | 0 | 0 | I-Zr | Unknown | 2 | 20 | -1.179922 | 2.0575 | triclinic |
mp-571235 | ZrI4 | 4.502557 | 44.170477 | 0 | 0 | I-Zr | Unknown | 2 | 30 | -1.227871 | 2.0134 | monoclinic |
mp-1188071 | ZrI4 | 3.587258 | 55.440699 | 0.000027 | 0 | I-Zr | NM | 2 | 20 | -1.202447 | 2.0222 | triclinic |
mp-23052 | ZrIN | 5.136777 | 25.013708 | 0 | 0 | I-N-Zr | Unknown | 3 | 6 | -1.493448 | 1.2172 | orthorhombic |
mp-580886 | ZrIN | 5.816178 | 22.091799 | 0 | 0 | I-N-Zr | NM | 3 | 6 | -1.464269 | 0.7438 | trigonal |
mp-1207380 | ZrIn | 7.787642 | 21.966906 | 0.000002 | 0 | In-Zr | Unknown | 2 | 2 | -0.439153 | 0 | tetragonal |
mp-20800 | ZrIn2 | 8.004022 | 22.188868 | 0 | 0 | In-Zr | Unknown | 2 | 12 | -0.398326 | 0 | tetragonal |
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