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-675751 | Zr7N2O11 | 5.742674 | 12.181854 | 0.003822 | 0 | N-O-Zr | NM | 3 | 40 | -3.365525 | 3.1558 | triclinic |
mp-636525 | Zr7Ni10 | 7.933729 | 15.088179 | 0 | 0 | Ni-Zr | Unknown | 2 | 34 | -0.448547 | 0 | orthorhombic |
mp-680655 | Zr7Ni10 | 7.878313 | 15.194309 | 0.003552 | 0 | Ni-Zr | NM | 2 | 68 | -0.443147 | 0 | orthorhombic |
mp-583740 | Zr7P4 | 6.155984 | 18.697249 | 0 | 0 | P-Zr | Unknown | 2 | 22 | -1.167079 | 0 | monoclinic |
mp-1207440 | Zr7Pt10 | 13.956776 | 18.122393 | 0 | 0 | Pt-Zr | Unknown | 2 | 34 | -1.209303 | 0 | orthorhombic |
mp-32967 | Zr7Sb4 | 7.529487 | 22.567227 | 0.000001 | 0 | Sb-Zr | Unknown | 2 | 44 | -0.765011 | 0 | monoclinic |
mp-1215416 | Zr7V5N2 | 6.558252 | 16.662065 | 0.00432 | 0 | N-V-Zr | NM | 3 | 28 | -0.552582 | 0 | orthorhombic |
mp-753417 | Zr7VO16 | 5.593004 | 11.696453 | 0.065004 | 2 | O-V-Zr | AFM | 3 | 48 | -3.588757 | 1.925 | monoclinic |
mp-861179 | Zr7VO16 | 5.421821 | 12.065746 | 0.103503 | 2 | O-V-Zr | AFM | 3 | 48 | -3.619999 | 1.762 | triclinic |
mp-1215344 | Zr8AgPd3 | 7.867535 | 20.348507 | 0.000001 | 0 | Ag-Pd-Zr | Unknown | 3 | 12 | -0.407004 | 0 | tetragonal |
mp-1215428 | Zr8As5 | 6.630674 | 21.275239 | 0.020023 | 0 | As-Zr | NM | 2 | 52 | -0.951423 | 0 | monoclinic |
mp-1215880 | Zr8As5 | 6.677387 | 21.126404 | 0.000252 | 0 | As-Zr | NM | 2 | 52 | -0.937083 | 0 | orthorhombic |
mp-1207561 | Zr8Bi13 | 10.129364 | 26.904852 | 0.016614 | 0 | Bi-Zr | NM | 2 | 84 | -0.30392 | 0 | tetragonal |
mp-1215345 | Zr8Co3Cu | 7.13887 | 18.804929 | 0.003717 | 0 | Co-Cu-Zr | NM | 3 | 12 | -0.207935 | 0 | orthorhombic |
mp-1100802 | Zr8MnCu2(PO4)12 | 3.255665 | 14.737303 | 5.196652 | 1 | Cu-Mn-O-P-Zr | FM | 5 | 71 | -3.048232 | 2.1217 | triclinic |
mp-30260 | Zr8Ni21 | 8.261537 | 13.600895 | 0.002265 | 0 | Ni-Zr | NM | 2 | 29 | -0.434186 | 0 | triclinic |
mp-1216773 | Zr8Ni61B18 | 8.24062 | 10.433611 | 0.004857 | 0 | B-Ni-Zr | NM | 3 | 87 | -0.4069 | 0.0007 | trigonal |
mp-1207414 | Zr9(CoP2)2 | 6.585026 | 17.866632 | 5.528186 | 4 | Co-P-Zr | FM | 3 | 30 | -0.949126 | 0 | tetragonal |
mp-610190 | Zr9(In2Co)7 | 8.047367 | 19.540933 | 2.853226 | 7 | Co-In-Zr | FM | 3 | 30 | -0.347917 | 0 | cubic |
mp-505278 | Zr9(NiP2)2 | 6.587691 | 17.851345 | 0.000009 | 0 | Ni-P-Zr | NM | 3 | 30 | -0.980396 | 0 | tetragonal |
mp-1192463 | Zr9BMo4 | 7.247602 | 19.893573 | 0.428362 | 0 | B-Mo-Zr | NM | 3 | 28 | -0.136415 | 0 | hexagonal |
mp-1192767 | Zr9BW4 | 9.244236 | 20.108091 | 0.021673 | 0 | B-W-Zr | NM | 3 | 28 | -0.113626 | 0 | hexagonal |
mp-1005986 | Zr9CoMo4 | 7.399233 | 20.257298 | 0.000559 | 0 | Co-Mo-Zr | NM | 3 | 28 | -0.125114 | 0 | hexagonal |
mp-1193832 | Zr9FeMo4 | 7.360864 | 20.313128 | 0.017451 | 0 | Fe-Mo-Zr | NM | 3 | 28 | -0.090392 | 0 | hexagonal |
mp-1207420 | Zr9Mo4S | 7.136657 | 20.556071 | 0.000044 | 0 | Mo-S-Zr | NM | 3 | 28 | -0.309811 | 0 | hexagonal |
mp-30814 | Zr9Ni11 | 7.532678 | 16.16569 | 0.000069 | 0 | Ni-Zr | NM | 2 | 20 | -0.378814 | 0 | tetragonal |
mp-1193397 | Zr9NiMo4 | 7.386963 | 20.287094 | 0.000498 | 0 | Mo-Ni-Zr | NM | 3 | 28 | -0.137781 | 0 | hexagonal |
mp-1207436 | Zr9Pd11 | 8.976764 | 18.420832 | 0 | 0 | Pd-Zr | Unknown | 2 | 20 | -0.672511 | 0 | tetragonal |
mp-30859 | Zr9Pt11 | 13.041086 | 18.889223 | 0.011248 | 0 | Pt-Zr | NM | 2 | 20 | -1.135576 | 0 | tetragonal |
mp-1193442 | Zr9Re4B | 9.620795 | 19.437786 | 0.030245 | 0 | B-Re-Zr | NM | 3 | 28 | -0.268316 | 0 | hexagonal |
mp-1207437 | Zr9Re4O3 | 9.927849 | 16.870774 | 0.000032 | 0 | O-Re-Zr | NM | 3 | 32 | -1.298735 | 0 | hexagonal |
mp-1194469 | Zr9Re4P | 9.412104 | 20.12286 | 0.844635 | 0 | P-Re-Zr | NM | 3 | 28 | -0.406902 | 0 | hexagonal |
mp-27191 | Zr9S2 | 6.323911 | 21.129322 | 0.287446 | 0 | S-Zr | NM | 2 | 44 | -0.700928 | 0 | tetragonal |
mp-674976 | Zr9ScO20 | 5.668891 | 11.579764 | 0.926286 | 0 | O-Sc-Zr | NM | 3 | 30 | -3.695167 | 0 | triclinic |
mp-9483 | Zr9V4S | 6.334578 | 19.788619 | 0.001743 | 0 | S-V-Zr | NM | 3 | 28 | -0.239436 | 0 | hexagonal |
mp-759463 | Zr9VO20 | 5.650889 | 11.675285 | 0.998596 | 1 | O-V-Zr | FM | 3 | 30 | -3.620521 | 1.714 | triclinic |
mp-1207423 | Zr9W4S | 9.106241 | 20.689643 | 0.000407 | 0 | S-W-Zr | NM | 3 | 28 | -0.301671 | 0 | hexagonal |
mp-11239 | ZrAg | 8.258592 | 20.015541 | 0 | 0 | Ag-Zr | Unknown | 2 | 4 | -0.128848 | 0 | tetragonal |
mp-1008601 | ZrAg2 | 9.011948 | 18.85348 | 0.00001 | 0 | Ag-Zr | Unknown | 2 | 3 | -0.04556 | 0 | tetragonal |
mp-11233 | ZrAl | 5.002879 | 19.617195 | 0.000002 | 0 | Al-Zr | Unknown | 2 | 4 | -0.529345 | 0 | orthorhombic |
mp-2772 | ZrAl2 | 4.578386 | 17.55268 | 0.000001 | 0 | Al-Zr | Unknown | 2 | 12 | -0.615312 | 0 | hexagonal |
mp-1215331 | ZrAl2Si | 4.31312 | 16.677362 | 0.000029 | 0 | Al-Si-Zr | NM | 3 | 4 | -0.479162 | 0 | tetragonal |
mp-1215329 | ZrAl2Zn | 5.237731 | 16.691532 | 0.000001 | 0 | Al-Zn-Zr | Unknown | 3 | 4 | -0.519381 | 0 | tetragonal |
mp-395 | ZrAl3 | 4.154708 | 17.202937 | 0 | 0 | Al-Zr | Unknown | 2 | 8 | -0.530829 | 0 | tetragonal |
mp-569775 | ZrAl3 | 4.203363 | 17.003808 | 0 | 0 | Al-Zr | Unknown | 2 | 4 | -0.50965 | 0 | cubic |
mp-1065309 | ZrAl3 | 4.100621 | 17.429843 | 0 | 0 | Al-Zr | Unknown | 2 | 4 | -0.497546 | 0 | tetragonal |
mp-1215338 | ZrAl5Cu7 | 6.347949 | 13.500967 | 0 | 0 | Al-Cu-Zr | NM | 3 | 13 | -0.291509 | 0 | orthorhombic |
mp-30183 | ZrAl5Ni2 | 4.942618 | 14.426209 | 0 | 0 | Al-Ni-Zr | Unknown | 3 | 8 | -0.592365 | 0 | tetragonal |
mp-1215336 | ZrAl6Mo | 4.439728 | 16.319033 | 0.000706 | 0 | Al-Mo-Zr | NM | 3 | 8 | -0.419003 | 0 | tetragonal |
mp-864878 | ZrAlAu2 | 11.792074 | 18.029616 | 0.000001 | 0 | Al-Au-Zr | Unknown | 3 | 4 | -0.594448 | 0 | cubic |
mp-1215335 | ZrAlAu2 | 11.680968 | 18.201108 | 0.000367 | 0 | Al-Au-Zr | NM | 3 | 4 | -0.572382 | 0 | tetragonal |
mp-1215357 | ZrAlCo | 6.203303 | 15.805869 | 0.000076 | 0 | Al-Co-Zr | NM | 3 | 12 | -0.47313 | 0 | orthorhombic |
mp-3909 | ZrAlCo2 | 7.10942 | 13.784763 | 0.999709 | 0 | Al-Co-Zr | Unknown | 3 | 4 | -0.508411 | 0 | cubic |
mp-1215333 | ZrAlCo4 | 7.619626 | 12.855583 | 3.144334 | 5 | Al-Co-Zr | FiM | 3 | 6 | -0.3133 | 0 | cubic |
mp-1215346 | ZrAlCr | 5.704382 | 16.515168 | 0.268375 | 1 | Al-Cr-Zr | FM | 3 | 12 | -0.281577 | 0 | orthorhombic |
mp-1215318 | ZrAlCu | 6.198442 | 16.230182 | 2.084218 | 0 | Al-Cu-Zr | Unknown | 3 | 6 | -0.402913 | 0 | orthorhombic |
mp-3736 | ZrAlCu2 | 6.833004 | 14.902895 | 0.000002 | 0 | Al-Cu-Zr | Unknown | 3 | 4 | -0.352965 | 0 | cubic |
mp-1215340 | ZrAlFe | 6.046623 | 15.932734 | 3.459668 | 6 | Al-Fe-Zr | FiM | 3 | 12 | -0.408072 | 0 | orthorhombic |
mp-1215319 | ZrAlFe4 | 7.004426 | 13.496613 | 7.264021 | 0 | Al-Fe-Zr | Unknown | 3 | 6 | -0.289544 | 0 | cubic |
mp-1215327 | ZrAlIr | 9.984017 | 17.209798 | 0.000424 | 0 | Al-Ir-Zr | NM | 3 | 12 | -0.963123 | 0 | orthorhombic |
mp-1215307 | ZrAlMo | 6.547646 | 18.103048 | 0.003108 | 0 | Al-Mo-Zr | NM | 3 | 12 | -0.381163 | 0 | orthorhombic |
mp-5723 | ZrAlNi | 6.184664 | 15.832044 | 0.000001 | 0 | Al-Ni-Zr | Unknown | 3 | 9 | -0.644718 | 0 | hexagonal |
mp-3944 | ZrAlNi2 | 6.962667 | 14.046711 | 0.000041 | 0 | Al-Ni-Zr | Unknown | 3 | 4 | -0.598051 | 0 | cubic |
mp-1215317 | ZrAlOs | 9.920288 | 17.209488 | 0.001026 | 0 | Al-Os-Zr | NM | 3 | 12 | -0.665849 | 0 | orthorhombic |
mp-2712960 | ZrAlP(SO6)2 | 2.775313 | 14.264844 | 0.000392 | 0 | Al-O-P-S-Zr | NM | 5 | 102 | -2.628576 | 4.167 | monoclinic |
mp-1215302 | ZrAlPd | 7.100774 | 17.509804 | 1.3051 | 2 | Al-Pd-Zr | FM | 3 | 12 | -0.69314 | 0 | orthorhombic |
mp-541047 | ZrAlPd2 | 8.291361 | 16.574905 | 0.000003 | 0 | Al-Pd-Zr | Unknown | 3 | 4 | -0.803115 | 0 | cubic |
mp-567927 | ZrAlPt | 9.781902 | 17.72762 | 0.000001 | 0 | Al-Pt-Zr | NM | 3 | 18 | -1.04346 | 0 | hexagonal |
mp-1080760 | ZrAlPt | 9.787803 | 17.716932 | 0 | 0 | Al-Pt-Zr | Unknown | 3 | 18 | -1.039894 | 0 | hexagonal |
mp-1215326 | ZrAlRh | 7.147471 | 17.123238 | 0.000441 | 0 | Al-Rh-Zr | NM | 3 | 12 | -0.769209 | 0 | orthorhombic |
mp-977435 | ZrAlRh2 | 8.615494 | 15.612631 | 0.000732 | 0 | Al-Rh-Zr | Unknown | 3 | 4 | -0.944934 | 0 | cubic |
mp-977436 | ZrAlRu2 | 8.68729 | 15.308177 | 0.000038 | 0 | Al-Ru-Zr | Unknown | 3 | 4 | -0.751022 | 0 | cubic |
mp-1215306 | ZrAlV | 5.377318 | 17.411114 | 0.005363 | 0 | Al-V-Zr | NM | 3 | 12 | -0.316415 | 0 | orthorhombic |
mp-1682 | ZrAs | 6.726417 | 20.508042 | 0 | 0 | As-Zr | Unknown | 2 | 8 | -1.136777 | 0 | hexagonal |
mp-10054 | ZrAs | 6.782473 | 20.338543 | 0 | 0 | As-Zr | Unknown | 2 | 2 | -1.07404 | 0 | cubic |
mp-27606 | ZrAs2 | 6.94634 | 19.209228 | 0 | 0 | As-Zr | Unknown | 2 | 12 | -0.830871 | 0 | orthorhombic |
mp-1093991 | ZrAsIr | 10.354099 | 19.157473 | 0 | 0 | As-Ir-Zr | Unknown | 3 | 3 | -0.906654 | 0.2695 | cubic |
mp-669436 | ZrAsPd | 8.743817 | 17.25432 | 0.000001 | 0 | As-Pd-Zr | NM | 3 | 30 | -0.915323 | 0 | orthorhombic |
mp-8221 | ZrAsRu | 9.000484 | 16.433262 | 0.000004 | 0 | As-Ru-Zr | Unknown | 3 | 9 | -0.851982 | 0 | hexagonal |
mp-1215274 | ZrAu | 12.189548 | 19.629592 | 0.000007 | 0 | Au-Zr | Unknown | 2 | 2 | -0.532984 | 0 | tetragonal |
mp-1018103 | ZrAu2 | 14.312333 | 18.762894 | 0.317938 | 0 | Au-Zr | Unknown | 2 | 3 | -0.651382 | 0 | tetragonal |
mp-1079681 | ZrAu3 | 15.500149 | 18.269068 | 0 | 0 | Au-Zr | Unknown | 2 | 8 | -0.562105 | 0 | orthorhombic |
mp-17813 | ZrAu4 | 16.130698 | 18.099201 | 0 | 0 | Au-Zr | Unknown | 2 | 20 | -0.47588 | 0 | orthorhombic |
mp-1084 | ZrB12 | 3.629828 | 7.775449 | 0 | 0 | B-Zr | Unknown | 2 | 13 | -0.225529 | 0 | cubic |
mp-1472 | ZrB2 | 6.070775 | 10.288922 | 0 | 0 | B-Zr | Unknown | 2 | 3 | -1.066709 | 0 | hexagonal |
mp-1215263 | ZrB2Mo3C2 | 7.903294 | 11.153736 | 0.000008 | 0 | B-C-Mo-Zr | NM | 4 | 8 | -0.509789 | 0 | orthorhombic |
mp-559571 | ZrB2O5 | 4.654039 | 8.600684 | 0 | 0 | B-O-Zr | NM | 3 | 32 | -3.192975 | 3.7785 | monoclinic |
mp-1190085 | ZrB4Ir3 | 13.368825 | 11.040994 | 0 | 0 | B-Ir-Zr | Unknown | 3 | 16 | -0.575586 | 0 | hexagonal |
mp-1215250 | ZrB4Mo | 6.67155 | 9.558037 | 0.000014 | 0 | B-Mo-Zr | NM | 3 | 6 | -0.671189 | 0 | hexagonal |
mp-1068661 | ZrBRh3 | 9.800951 | 13.918423 | 0.000014 | 0 | B-Rh-Zr | Unknown | 3 | 5 | -0.800629 | 0 | cubic |
mp-30445 | ZrBe13 | 2.763015 | 8.945381 | 0.000001 | 0 | Be-Zr | Unknown | 2 | 28 | -0.198068 | 0 | cubic |
mp-1252 | ZrBe2 | 4.419907 | 13.681373 | 0 | 0 | Be-Zr | Unknown | 2 | 3 | -0.163926 | 0 | hexagonal |
mp-11283 | ZrBe5 | 3.617828 | 10.42552 | 0 | 0 | Be-Zr | Unknown | 2 | 6 | -0.241093 | 0 | hexagonal |
mp-1215258 | ZrBeB | 5.227705 | 11.757752 | 0 | 0 | B-Be-Zr | Unknown | 3 | 3 | -0.58305 | 0 | hexagonal |
mp-10200 | ZrBeSi | 4.883936 | 14.54313 | 0.000003 | 0 | Be-Si-Zr | Unknown | 3 | 6 | -0.722524 | 0 | hexagonal |
mp-30933 | ZrBi | 9.804886 | 25.421057 | 0.008525 | 0 | Bi-Zr | Unknown | 2 | 12 | -0.373876 | 0 | orthorhombic |
mp-29642 | ZrBi2 | 10.32059 | 27.308556 | 0 | 0 | Bi-Zr | Unknown | 2 | 24 | -0.274915 | 0 | orthorhombic |
mp-752685 | ZrBiO4 | 7.214905 | 13.970423 | 0.000089 | 0 | Bi-O-Zr | NM | 3 | 24 | -2.6098 | 1.0659 | triclinic |
mp-754588 | ZrBiO4 | 7.869944 | 12.807622 | 0.000188 | 0 | Bi-O-Zr | NM | 3 | 12 | -2.558127 | 0 | tetragonal |
mp-504594 | ZrBr | 5.461592 | 26.014826 | 0 | 0 | Br-Zr | Unknown | 2 | 4 | -1.270966 | 0 | trigonal |
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