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-1216998 | Zr5Ti5Pb6 | 9.314768 | 21.60019 | 0.969745 | 1 | Pb-Ti-Zr | FM | 3 | 16 | -0.272429 | 0 | orthorhombic |
mp-761840 | Zr5Ti7O24 | 4.890281 | 11.084477 | 0.000058 | 0 | O-Ti-Zr | NM | 3 | 72 | -3.601691 | 3.0546 | monoclinic |
mp-860957 | Zr5Ti7O24 | 4.719459 | 11.485683 | 0.000381 | 0 | O-Ti-Zr | NM | 3 | 36 | -3.591828 | 2.7677 | monoclinic |
mp-1215352 | Zr5V5Si6 | 5.666597 | 16.105116 | 0.935973 | 5 | Si-V-Zr | FiM | 3 | 16 | -0.748609 | 0 | orthorhombic |
mp-1207439 | Zr5Zn39 | 7.545674 | 15.0398 | 0 | 0 | Zn-Zr | NM | 2 | 44 | -0.194322 | 0 | monoclinic |
mp-696132 | Zr5ZnPb3 | 9.571252 | 22.036015 | 0.000008 | 0 | Pb-Zn-Zr | Unknown | 3 | 18 | -0.437599 | 0 | hexagonal |
mp-10870 | Zr5ZnSb3 | 7.792587 | 20.996891 | 0 | 0 | Sb-Zn-Zr | Unknown | 3 | 18 | -0.806054 | 0 | hexagonal |
mp-1189981 | Zr5ZnSn3 | 7.594224 | 21.323033 | 0.000008 | 0 | Sn-Zn-Zr | Unknown | 3 | 18 | -0.647347 | 0 | hexagonal |
mp-1024087 | Zr63S128 | 3.459885 | 24.754456 | 2.227758 | 6 | S-Zr | FM | 2 | 191 | -1.807449 | 0 | trigonal |
mp-1096929 | Zr64S127 | 3.245945 | 26.544474 | 0.046162 | 0 | S-Zr | NM | 2 | 191 | -1.820977 | 0.1044 | trigonal |
mp-29934 | Zr6Ag7F31 | 5.739471 | 12.436595 | 0 | 0 | Ag-F-Zr | Unknown | 3 | 44 | -3.128782 | 2.799 | trigonal |
mp-1194423 | Zr6Al16Co7 | 5.294357 | 15.050341 | 3.001734 | 6 | Al-Co-Zr | FM | 3 | 29 | -0.56957 | 0 | cubic |
mp-1193568 | Zr6Al16Ir7 | 8.321198 | 15.995853 | 0.04382 | 0 | Al-Ir-Zr | NM | 3 | 29 | -0.966491 | 0 | cubic |
mp-1193679 | Zr6Al16Ni7 | 5.20619 | 15.286759 | 0.084414 | 0 | Al-Ni-Zr | NM | 3 | 29 | -0.641031 | 0 | cubic |
mp-1193840 | Zr6Al16Pd7 | 5.943548 | 16.608856 | 0.016607 | 0 | Al-Pd-Zr | NM | 3 | 29 | -0.755112 | 0 | cubic |
mp-1193272 | Zr6Al16Pt7 | 8.082795 | 16.609825 | 0.058023 | 0 | Al-Pt-Zr | NM | 3 | 29 | -0.917473 | 0 | cubic |
mp-1192673 | Zr6Al16Rh7 | 5.953869 | 16.343467 | 2.900702 | 0 | Al-Rh-Zr | NM | 3 | 29 | -0.828366 | 0 | cubic |
mp-866136 | Zr6Al16Ru7 | 6.030929 | 16.01265 | 0.000003 | 0 | Al-Ru-Zr | NM | 3 | 29 | -0.713212 | 0 | cubic |
mp-12760 | Zr6Al2Co | 6.052919 | 20.125363 | 0.010023 | 0 | Al-Co-Zr | Unknown | 3 | 9 | -0.340103 | 0 | hexagonal |
mp-11038 | Zr6Al2Fe | 6.027834 | 20.114592 | 0.001902 | 0 | Al-Fe-Zr | Unknown | 3 | 9 | -0.302351 | 0 | hexagonal |
mp-13092 | Zr6Al2Ni | 5.959994 | 20.431724 | 0.00893 | 0 | Al-Ni-Zr | NM | 3 | 9 | -0.346558 | 0 | hexagonal |
mp-1193200 | Zr6Al7Cu16 | 6.979158 | 14.38195 | 0.000004 | 0 | Al-Cu-Zr | NM | 3 | 29 | -0.353385 | 0 | cubic |
mp-1215380 | Zr6Al7Cu16H3 | 6.719481 | 13.560686 | 0.01019 | 0 | Al-Cu-H-Zr | NM | 4 | 32 | -0.372283 | 0 | orthorhombic |
mp-505576 | Zr6Al7Cu16H9 | 6.600843 | 11.664805 | 0.001624 | 0 | Al-Cu-H-Zr | NM | 4 | 38 | -0.353043 | 0 | cubic |
mp-29358 | Zr6BCl14 | 3.29299 | 25.321228 | 2.040324 | 0 | B-Cl-Zr | NM | 3 | 42 | -2.146075 | 0 | orthorhombic |
mp-760421 | Zr6BI12 | 5.287951 | 34.393944 | 0.977761 | 0 | B-I-Zr | Unknown | 3 | 19 | -1.20705 | 0 | trigonal |
mp-1207415 | Zr6Be15Co8 | 5.794524 | 11.40345 | 0.007035 | 0 | Be-Co-Zr | NM | 3 | 29 | -0.304429 | 0 | cubic |
mp-1207422 | Zr6Be15Cu8 | 5.742832 | 11.874036 | 0 | 0 | Be-Cu-Zr | NM | 3 | 29 | -0.247027 | 0 | cubic |
mp-1207425 | Zr6Be15Ni8 | 5.720526 | 11.531758 | 0 | 0 | Be-Ni-Zr | NM | 3 | 29 | -0.387414 | 0 | cubic |
mp-1207398 | Zr6Be15Pd8 | 6.807517 | 12.901959 | 0.020166 | 0 | Be-Pd-Zr | NM | 3 | 29 | -0.471746 | 0 | cubic |
mp-29357 | Zr6CCl14 | 3.353367 | 24.89361 | 0 | 0 | C-Cl-Zr | NM | 3 | 42 | -2.172455 | 1.2812 | orthorhombic |
mp-28345 | Zr6CI12 | 5.286132 | 34.425611 | 0 | 0 | C-I-Zr | NM | 3 | 19 | -1.192675 | 0.2804 | trigonal |
mp-28344 | Zr6CI14 | 5.043396 | 36.625434 | 0 | 0 | C-I-Zr | NM | 3 | 42 | -1.248055 | 0.7935 | orthorhombic |
mp-1207462 | Zr6Co(SnH5)2 | 6.676749 | 11.175699 | 0.000925 | 0 | Co-H-Sn-Zr | NM | 4 | 38 | -0.538472 | 0 | hexagonal |
mp-672654 | Zr6Co16Ge7 | 8.57232 | 13.350954 | 0.001252 | 16 | Co-Ge-Zr | AFM | 3 | 29 | -0.421042 | 0 | cubic |
mp-672680 | Zr6Co16Si7 | 7.616445 | 12.681813 | 0.000197 | 16 | Co-Si-Zr | AFM | 3 | 29 | -0.636615 | 0 | cubic |
mp-30569 | Zr6Co23 | 8.359125 | 13.034223 | 32.588662 | 0 | Co-Zr | Unknown | 2 | 29 | -0.201585 | 0 | cubic |
mp-29135 | Zr6CoAs2 | 7.205382 | 19.361568 | 0 | 0 | As-Co-Zr | Unknown | 3 | 9 | -0.724914 | 0 | hexagonal |
mp-1206046 | Zr6CoBi2 | 8.564514 | 22.065041 | 0.000025 | 0 | Bi-Co-Zr | NM | 3 | 9 | -0.352291 | 0 | hexagonal |
mp-28734 | Zr6CoCl15 | 3.491529 | 24.602574 | 0 | 0 | Cl-Co-Zr | Unknown | 3 | 22 | -2.092911 | 1.0883 | cubic |
mp-1207507 | Zr6CoI14 | 4.869174 | 38.697913 | 1.985603 | 2 | Co-I-Zr | FM | 3 | 42 | -1.158479 | 0 | orthorhombic |
mp-1205892 | Zr6CoSb2 | 7.377682 | 21.252104 | 0.000009 | 0 | Co-Sb-Zr | Unknown | 3 | 9 | -0.612846 | 0 | hexagonal |
mp-1206072 | Zr6CoSn2 | 7.267618 | 21.419095 | 0.000006 | 0 | Co-Sn-Zr | Unknown | 3 | 9 | -0.431725 | 0 | hexagonal |
mp-1205965 | Zr6CoTe2 | 7.513681 | 21.154249 | 0.000007 | 0 | Co-Te-Zr | NM | 3 | 9 | -0.622128 | 0 | hexagonal |
mp-1078729 | Zr6CuBi2 | 8.441076 | 22.488537 | 0.680369 | 0 | Bi-Cu-Zr | Unknown | 3 | 9 | -0.2917 | 0 | hexagonal |
mp-1207523 | Zr6Fe(SnH5)2 | 6.625325 | 11.221705 | 2.600162 | 2 | Fe-H-Sn-Zr | FM | 4 | 38 | -0.519653 | 0 | hexagonal |
mp-1192960 | Zr6Fe16Si7 | 7.260913 | 12.913121 | 5.624588 | 8 | Fe-Si-Zr | FM | 3 | 29 | -0.526072 | 0 | cubic |
mp-582924 | Zr6Fe23 | 7.519766 | 13.948254 | 50.605045 | 0 | Fe-Zr | Unknown | 2 | 29 | -0.166571 | 0 | cubic |
mp-1205897 | Zr6FeBi2 | 8.521208 | 22.110312 | 0.001445 | 0 | Bi-Fe-Zr | NM | 3 | 9 | -0.312252 | 0 | hexagonal |
mp-28903 | Zr6FeCl14 | 3.271219 | 26.578326 | 0 | 0 | Cl-Fe-Zr | Unknown | 3 | 42 | -2.07757 | 1.446 | orthorhombic |
mp-1192112 | Zr6FeCl15 | 3.378296 | 25.358206 | 0.768487 | 0 | Cl-Fe-Zr | NM | 3 | 22 | -2.060224 | 0 | cubic |
mp-1207511 | Zr6FeI14 | 4.814917 | 39.083269 | 0.000158 | 0 | Fe-I-Zr | NM | 3 | 42 | -1.183111 | 1.0524 | orthorhombic |
mp-1207526 | Zr6FeS2 | 6.427413 | 19.155958 | 4.228153 | 4 | Fe-S-Zr | FM | 3 | 36 | -0.904833 | 0 | orthorhombic |
mp-12962 | Zr6FeSb2 | 7.267796 | 21.495029 | 1.79084 | 0 | Fe-Sb-Zr | Unknown | 3 | 9 | -0.563497 | 0 | hexagonal |
mp-1207433 | Zr6FeSe2 | 6.94386 | 20.22332 | 0.004769 | 0 | Fe-Se-Zr | NM | 3 | 36 | -0.784253 | 0 | orthorhombic |
mp-1207263 | Zr6FeSn2 | 7.18282 | 21.592634 | 1.504118 | 1 | Fe-Sn-Zr | FM | 3 | 9 | -0.396134 | 0 | hexagonal |
mp-9381 | Zr6FeTe2 | 7.430737 | 21.313698 | 0.819056 | 0 | Fe-Te-Zr | Unknown | 3 | 9 | -0.622619 | 0 | hexagonal |
mp-1194195 | Zr6Ga16Ir7 | 10.332103 | 16.672566 | 0.336093 | 0 | Ga-Ir-Zr | NM | 3 | 29 | -0.607482 | 0 | cubic |
mp-1194111 | Zr6Ga16Os7 | 10.281699 | 16.676838 | 0.011065 | 0 | Ga-Os-Zr | NM | 3 | 29 | -0.421785 | 0 | cubic |
mp-1194145 | Zr6Ga16Pd7 | 8.117324 | 16.985096 | 0.026938 | 0 | Ga-Pd-Zr | NM | 3 | 29 | -0.639317 | 0 | cubic |
mp-1194002 | Zr6Ga16Pt7 | 10.235416 | 16.942332 | 0.053981 | 0 | Ga-Pt-Zr | NM | 3 | 29 | -0.668784 | 0 | cubic |
mp-1193205 | Zr6Ga16Rh7 | 8.234094 | 16.573147 | 0.539443 | 0 | Ga-Rh-Zr | NM | 3 | 29 | -0.655791 | 0 | cubic |
mp-1193884 | Zr6Ga16Ru7 | 8.187296 | 16.578018 | 0.995782 | 2 | Ga-Ru-Zr | FM | 3 | 29 | -0.547397 | 0 | cubic |
mp-22167 | Zr6Ga2Co | 6.955538 | 19.78124 | 0.047676 | 0 | Co-Ga-Zr | Unknown | 3 | 9 | -0.407238 | 0 | hexagonal |
mp-1207445 | Zr6Ga2CoH10 | 6.201156 | 10.652001 | 0.034286 | 0 | Co-Ga-H-Zr | NM | 4 | 38 | -0.547686 | 0 | hexagonal |
mp-1080526 | Zr6Ga2Fe | 6.895489 | 19.870873 | 0.445224 | 0 | Fe-Ga-Zr | Unknown | 3 | 9 | -0.368473 | 0 | hexagonal |
mp-1207506 | Zr6Ga2FeH10 | 6.194262 | 10.620285 | 2.929471 | 2 | Fe-Ga-H-Zr | FM | 4 | 38 | -0.531359 | 0 | hexagonal |
mp-1080051 | Zr6Ga2Ni | 6.904594 | 19.920784 | 0.040355 | 0 | Ga-Ni-Zr | Unknown | 3 | 9 | -0.410921 | 0 | hexagonal |
mp-1207411 | Zr6Ga2NiH10 | 6.215463 | 10.624111 | 0.000061 | 0 | Ga-H-Ni-Zr | NM | 4 | 38 | -0.562897 | 0 | hexagonal |
mp-1207495 | Zr6GeI14 | 5.020974 | 37.74382 | 0.002849 | 0 | Ge-I-Zr | NM | 3 | 42 | -1.219899 | 0.9278 | orthorhombic |
mp-1205996 | Zr6MnBi2 | 8.262832 | 22.781442 | 3.230879 | 1 | Bi-Mn-Zr | FM | 3 | 9 | -0.28091 | 0 | hexagonal |
mp-1207560 | Zr6MnCl14 | 3.261967 | 26.631724 | 2 | 2 | Cl-Mn-Zr | FM | 3 | 42 | -2.032256 | 0.4299 | orthorhombic |
mp-1206012 | Zr6MnTe2 | 7.312886 | 21.634299 | 2.572036 | 1 | Mn-Te-Zr | FM | 3 | 9 | -0.586531 | 0 | hexagonal |
mp-531184 | Zr6NCl15 | 2.945595 | 28.011179 | 0 | 0 | Cl-N-Zr | NM | 3 | 176 | -2.235304 | 1.5104 | cubic |
mp-766207 | Zr6Nb2O17 | 5.954739 | 11.21181 | 0.00995 | 0 | Nb-O-Zr | NM | 3 | 50 | -3.556067 | 2.7757 | monoclinic |
mp-24672 | Zr6Ni(SnH5)2 | 6.664603 | 11.192922 | 0.001067 | 0 | H-Ni-Sn-Zr | NM | 4 | 38 | -0.549823 | 0 | hexagonal |
mp-672651 | Zr6Ni16Ge7 | 8.563772 | 13.338627 | 0 | 0 | Ge-Ni-Zr | NM | 3 | 29 | -0.59021 | 0 | cubic |
mp-14298 | Zr6Ni20P13 | 7.315696 | 12.361095 | 0.000013 | 0 | Ni-P-Zr | NM | 3 | 39 | -0.878864 | 0 | hexagonal |
mp-1194271 | Zr6Ni23 | 8.44582 | 12.863036 | 0.001132 | 0 | Ni-Zr | NM | 2 | 29 | -0.355282 | 0 | cubic |
mp-1205899 | Zr6NiBi2 | 8.513868 | 22.191102 | 0.000015 | 0 | Bi-Ni-Zr | NM | 3 | 9 | -0.368701 | 0 | hexagonal |
mp-653981 | Zr6NiCl15 | 3.494167 | 24.578821 | 1.056108 | 1 | Cl-Ni-Zr | FM | 3 | 22 | -2.058762 | 0 | cubic |
mp-1206964 | Zr6NiSb2 | 7.327766 | 21.390835 | 0 | 0 | Ni-Sb-Zr | Unknown | 3 | 9 | -0.624663 | 0 | hexagonal |
mp-1206510 | Zr6NiSn2 | 7.226734 | 21.534147 | 0.000001 | 0 | Ni-Sn-Zr | Unknown | 3 | 9 | -0.440106 | 0 | hexagonal |
mp-1205792 | Zr6NiTe2 | 7.474472 | 21.2593 | 0 | 0 | Ni-Te-Zr | NM | 3 | 9 | -0.677202 | 0 | hexagonal |
mp-761151 | Zr6O11 | 5.759799 | 12.26687 | 0.000242 | 0 | O-Zr | NM | 2 | 17 | -3.623043 | 0.36 | orthorhombic |
mp-1215342 | Zr6P2O | 6.491921 | 17.771147 | 0 | 0 | O-P-Zr | Unknown | 3 | 9 | -1.381607 | 0 | monoclinic |
mp-1207461 | Zr6PI14 | 4.908556 | 37.937029 | 1.933861 | 0 | I-P-Zr | NM | 3 | 42 | -1.28656 | 0 | orthorhombic |
mp-1215388 | Zr6Pb(OF11)2 | 5.197118 | 12.414648 | 0.00035 | 0 | F-O-Pb-Zr | NM | 4 | 62 | -3.86203 | 4.6651 | hexagonal |
mp-12972 | Zr6Sb2Pt | 8.24726 | 22.057227 | 0.000005 | 0 | Pt-Sb-Zr | Unknown | 3 | 9 | -0.823164 | 0 | hexagonal |
mp-570166 | Zr6Si7Ni16 | 7.574167 | 12.723596 | 0 | 0 | Ni-Si-Zr | NM | 3 | 29 | -0.765933 | 0 | cubic |
mp-1207498 | Zr6SiI14 | 5.017526 | 37.067599 | 0 | 0 | I-Si-Zr | NM | 3 | 42 | -1.248479 | 1.2994 | orthorhombic |
mp-1205985 | Zr6Te2Pt | 8.392233 | 21.932982 | 0.000001 | 0 | Pt-Te-Zr | Unknown | 3 | 9 | -0.821678 | 0 | hexagonal |
mp-1206374 | Zr6Te2Ru | 7.607092 | 21.916484 | 0.000244 | 0 | Ru-Te-Zr | NM | 3 | 9 | -0.578082 | 0 | hexagonal |
mp-1194230 | Zr6Zn16Cu7 | 7.484532 | 15.59703 | 0.208887 | 0 | Cu-Zn-Zr | NM | 3 | 29 | -0.24382 | 0 | cubic |
mp-1207432 | Zr6Zn23Ge | 7.575043 | 15.523054 | 0.000004 | 0 | Ge-Zn-Zr | NM | 3 | 30 | -0.32816 | 0 | cubic |
mp-1207426 | Zr6Zn23Si | 7.451951 | 15.448525 | 0 | 0 | Si-Zn-Zr | NM | 3 | 30 | -0.331632 | 0 | cubic |
mp-35527 | Zr7(NO2)4 | 5.656258 | 12.710121 | 0.000128 | 0 | N-O-Zr | NM | 3 | 19 | -2.940332 | 2.6082 | triclinic |
mp-561974 | Zr7(NO2)4 | 5.687389 | 12.640551 | 0.000077 | 0 | N-O-Zr | NM | 3 | 19 | -2.942585 | 2.7922 | triclinic |
mp-1191610 | Zr7As4 | 7.077763 | 20.011562 | 0.000001 | 0 | As-Zr | Unknown | 2 | 22 | -0.997009 | 0 | monoclinic |
mp-1188077 | Zr7Cu10 | 7.725607 | 16.108182 | 2.525381 | 0 | Cu-Zr | Unknown | 2 | 34 | -0.158315 | 0 | orthorhombic |
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