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-570062 | ZrTiSe4 | 4.817915 | 26.132698 | 0.000001 | 0 | Se-Ti-Zr | NM | 3 | 6 | -1.513344 | 0 | monoclinic |
mp-2713214 | ZrTiSi(SO6)2 | 2.712089 | 15.245575 | 0.000111 | 0 | O-S-Si-Ti-Zr | NM | 5 | 102 | -2.714366 | 2.3847 | triclinic |
mp-8677 | ZrTiTe4 | 5.889722 | 30.519415 | 0.000001 | 0 | Te-Ti-Zr | Unknown | 3 | 6 | -0.932107 | 0 | monoclinic |
mp-1215175 | ZrTiW4 | 13.322498 | 18.165513 | 0.000074 | 0 | Ti-W-Zr | NM | 3 | 6 | -0.038462 | 0 | cubic |
mp-1215235 | ZrTiZn4O8 | 5.309269 | 11.811741 | 0.000103 | 0 | O-Ti-Zn-Zr | NM | 4 | 14 | -2.508724 | 1.781364 | monoclinic |
mp-1188093 | ZrTl2PbS4 | 6.679974 | 25.960024 | 0 | 0 | Pb-S-Tl-Zr | NM | 4 | 16 | -1.126914 | 0.9547 | monoclinic |
mp-1189464 | ZrTl2PbSe4 | 7.212174 | 29.442965 | 0.000005 | 0 | Pb-Se-Tl-Zr | NM | 4 | 16 | -1.052549 | 0.699 | monoclinic |
mp-1102830 | ZrTl2S3 | 6.33017 | 26.065375 | 0 | 0 | S-Tl-Zr | Unknown | 3 | 12 | -1.229452 | 0.8935 | monoclinic |
mp-561423 | ZrTlCdF7 | 5.280564 | 17.012642 | 0.001104 | 0 | Cd-F-Tl-Zr | NM | 4 | 20 | -3.20292 | 4.9716 | orthorhombic |
mp-7049 | ZrTlCuS3 | 5.714885 | 22.051295 | 0 | 0 | Cu-S-Tl-Zr | NM | 4 | 12 | -1.236994 | 0.6078 | orthorhombic |
mp-7050 | ZrTlCuSe3 | 6.831766 | 24.145454 | 0 | 0 | Cu-Se-Tl-Zr | NM | 4 | 12 | -1.092194 | 0.2271 | orthorhombic |
mp-30997 | ZrTlF5 | 6.204504 | 14.933976 | 0 | 0 | F-Tl-Zr | NM | 3 | 28 | -3.488012 | 4.7863 | monoclinic |
mp-1197354 | ZrU2S5 | 7.149354 | 21.124628 | 23.964779 | 8 | S-U-Zr | FM | 3 | 32 | -1.784395 | 0 | orthorhombic |
mp-12889 | ZrU3Sb5 | 9.900947 | 26.351981 | 15.857187 | 6 | Sb-U-Zr | FM | 3 | 18 | -0.746757 | 0 | hexagonal |
mp-752870 | ZrU4O10 | 10.339131 | 12.884272 | 16.000023 | 8 | O-U-Zr | FM | 3 | 30 | -3.718613 | 0 | triclinic |
mp-1101294 | ZrU4O10 | 10.258252 | 12.985855 | 16.001132 | 8 | O-U-Zr | FM | 3 | 30 | -3.717089 | 0 | monoclinic |
mp-1215267 | ZrU4O10 | 10.31427 | 12.915326 | 7.99987 | 4 | O-U-Zr | FM | 3 | 15 | -3.726962 | 0 | trigonal |
mp-766289 | ZrU9O20 | 10.803498 | 13.082615 | 17.999887 | 9 | O-U-Zr | FM | 3 | 30 | -3.732768 | 0 | triclinic |
mp-1215183 | ZrUAl6 | 5.613296 | 18.161361 | 2.072855 | 1 | Al-U-Zr | FM | 3 | 8 | -0.388834 | 0 | tetragonal |
mp-1215198 | ZrUB24 | 4.766738 | 7.887893 | 0.006975 | 0 | B-U-Zr | NM | 3 | 26 | -0.249555 | 0 | trigonal |
mp-1215195 | ZrUC2 | 10.413153 | 14.08377 | 0.000264 | 0 | C-U-Zr | Unknown | 3 | 4 | -0.657386 | 0 | trigonal |
mp-1215199 | ZrUCN | 10.750174 | 13.719318 | 0.839041 | 1 | C-N-U-Zr | FM | 4 | 4 | -1.273984 | 0 | trigonal |
mp-35739 | ZrUN2 | 11.350678 | 13.066503 | 0.002531 | 0 | N-U-Zr | Unknown | 3 | 8 | -1.744563 | 0 | tetragonal |
mp-1215248 | ZrUN2 | 11.114944 | 13.343627 | 2.095059 | 1 | N-U-Zr | FM | 3 | 4 | -1.840461 | 0 | trigonal |
mp-1215173 | ZrUO4 | 8.8081 | 12.356199 | 2.000014 | 1 | O-U-Zr | FM | 3 | 6 | -3.694068 | 0 | trigonal |
mp-1215176 | ZrUS2 | 8.363035 | 19.527232 | 2.742706 | 0 | S-U-Zr | Unknown | 3 | 4 | -1.663419 | 0 | trigonal |
mp-258 | ZrV2 | 6.500877 | 16.441972 | 0.018559 | 0 | V-Zr | Unknown | 2 | 6 | 0.083385 | 0 | cubic |
mp-1103264 | ZrV2 | 6.456227 | 16.555683 | 0.632379 | 6 | V-Zr | FM | 2 | 12 | 0.032567 | 0 | hexagonal |
mp-554326 | ZrV2O7 | 2.837427 | 17.855444 | 0 | 0 | O-V-Zr | Unknown | 3 | 40 | -2.817253 | 2.4443 | cubic |
mp-1215194 | ZrVCo | 7.332735 | 15.179976 | 0.000721 | 0 | Co-V-Zr | NM | 3 | 12 | -0.207111 | 0 | orthorhombic |
mp-1215324 | ZrVCo | 7.224868 | 15.406613 | 0.000245 | 0 | Co-V-Zr | NM | 3 | 12 | -0.193365 | 0 | orthorhombic |
mp-1215170 | ZrVCr | 6.847438 | 15.695063 | 0.000553 | 0 | Cr-V-Zr | Unknown | 3 | 6 | 0.097734 | 0 | orthorhombic |
mp-1215203 | ZrVCu | 6.992032 | 16.284821 | 1.946988 | 2 | Cu-V-Zr | FM | 3 | 12 | -0.03741 | 0 | orthorhombic |
mp-557686 | ZrVF6 | 3.154315 | 16.85615 | 3 | 0 | F-V-Zr | Unknown | 3 | 8 | -3.676536 | 2.4071 | cubic |
mp-1215241 | ZrVFe | 7.057753 | 15.529219 | 3.041617 | 8 | Fe-V-Zr | FiM | 3 | 12 | -0.169409 | 0 | orthorhombic |
mp-1215261 | ZrVFe | 6.969209 | 15.726518 | 2.937033 | 10 | Fe-V-Zr | FiM | 3 | 12 | -0.187117 | 0 | orthorhombic |
mp-10311 | ZrVGe | 7.039905 | 16.889097 | 0.000121 | 0 | Ge-V-Zr | Unknown | 3 | 6 | -0.662724 | 0 | tetragonal |
mp-1215168 | ZrVMo | 7.591544 | 17.360697 | 0.00043 | 0 | Mo-V-Zr | Unknown | 3 | 6 | -0.106178 | 0 | orthorhombic |
mp-1215279 | ZrVNi | 7.24562 | 15.344169 | 0.00099 | 0 | Ni-V-Zr | NM | 3 | 12 | -0.238443 | 0 | orthorhombic |
mp-22302 | ZrVP | 6.266139 | 15.294081 | 0 | 0 | P-V-Zr | Unknown | 3 | 12 | -1.104169 | 0 | orthorhombic |
mp-5541 | ZrVSi | 5.771781 | 16.327047 | 0.000002 | 0 | Si-V-Zr | Unknown | 3 | 6 | -0.808405 | 0 | tetragonal |
mp-1215169 | ZrVW | 10.322153 | 17.481653 | 0.000009 | 0 | V-W-Zr | Unknown | 3 | 6 | -0.067501 | 0 | orthorhombic |
mp-675 | ZrW2 | 13.678259 | 18.570298 | 0 | 0 | W-Zr | Unknown | 2 | 6 | -0.139601 | 0 | cubic |
mp-570276 | ZrZn | 7.086374 | 18.351786 | 0 | 0 | Zn-Zr | Unknown | 2 | 2 | -0.326054 | 0 | cubic |
mp-2713859 | ZrZn(SO4)3 | 2.875963 | 15.107824 | 0.000002 | 0 | O-S-Zn-Zr | NM | 4 | 102 | -2.209177 | 4.0034 | trigonal |
mp-1016109 | ZrZn16 | 7.424304 | 14.969185 | 0 | 0 | Zn-Zr | Unknown | 2 | 34 | -0.086321 | 0 | orthorhombic |
mp-1401 | ZrZn2 | 7.407262 | 16.59225 | 2.207073 | 0 | Zn-Zr | Unknown | 2 | 6 | -0.368674 | 0 | cubic |
mp-30888 | ZrZn22 | 7.520704 | 14.689845 | 0.000001 | 0 | Zn-Zr | Unknown | 2 | 46 | -0.062809 | 0 | cubic |
mp-1206080 | ZrZn2Ge | 7.124487 | 17.170744 | 0.000048 | 0 | Ge-Zn-Zr | NM | 3 | 8 | -0.367758 | 0 | tetragonal |
mp-864889 | ZrZn3 | 7.44435 | 16.029728 | 0.000092 | 0 | Zn-Zr | Unknown | 2 | 8 | -0.316338 | 0 | hexagonal |
mp-1183037 | ZrZnAu2 | 12.853082 | 17.782439 | 0.000005 | 0 | Au-Zn-Zr | Unknown | 3 | 4 | -0.519295 | 0 | cubic |
mp-1183041 | ZrZnCo2 | 8.514422 | 13.383673 | 0.000001 | 0 | Co-Zn-Zr | Unknown | 3 | 4 | -0.262473 | 0 | cubic |
mp-11366 | ZrZnCu2 | 8.061408 | 14.610862 | 0.000001 | 0 | Cu-Zn-Zr | Unknown | 3 | 4 | -0.221621 | 0 | cubic |
mp-1025509 | ZrZnF6 | 3.435787 | 16.349264 | 0 | 0 | F-Zn-Zr | Unknown | 3 | 8 | -3.505067 | 6.0953 | cubic |
mp-1183038 | ZrZnIr2 | 14.310025 | 15.696389 | 0.000001 | 0 | Ir-Zn-Zr | Unknown | 3 | 4 | -0.759684 | 0 | cubic |
mp-1014244 | ZrZnN2 | 6.225274 | 12.313215 | 0 | 0 | N-Zn-Zr | Unknown | 3 | 4 | -1.155319 | 1.9896 | trigonal |
mp-1100781 | ZrZnNi2 | 8.228652 | 13.824274 | 0.000988 | 0 | Ni-Zn-Zr | Unknown | 3 | 4 | -0.392776 | 0 | cubic |
mp-11533 | ZrZnNi4 | 8.607911 | 12.584275 | 0.000001 | 0 | Ni-Zn-Zr | Unknown | 3 | 6 | -0.413618 | 0 | cubic |
mp-1100780 | ZrZnPd2 | 9.38668 | 16.340292 | 0.000004 | 0 | Pd-Zn-Zr | Unknown | 3 | 4 | -0.643921 | 0 | cubic |
mp-1100779 | ZrZnPt2 | 13.321906 | 17.039311 | 0.001276 | 0 | Pt-Zn-Zr | NM | 3 | 4 | -0.819484 | 0 | cubic |
mp-977582 | ZrZnRh2 | 9.787238 | 15.373398 | 0 | 0 | Rh-Zn-Zr | Unknown | 3 | 4 | -0.850251 | 0 | cubic |
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