formula stringlengths 4 6 | atom a stringclasses 73
values | atom b stringclasses 73
values | lowest distortion stringclasses 4
values | mu_b stringclasses 863
values | vpa float64 6.74 25.2 | gap pbe float64 0 6.22 | a float64 3.23 6.89 | b float64 3.23 7.37 | c float64 3.23 13.2 | alpha float64 49.4 90 | beta float64 30 109 | gamma float64 49.4 90 | e_form float64 -3.84 1.88 | e_hull float64 -0.57 3.93 | e_form oxygen float64 -21.79 6.96 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
AgLuO3 | Ag | Lu | cubic | -0.4 | 15.37 | 0 | 4.252 | 4.252 | 4.252 | 90 | 90 | 90 | -1.528 | 0.565 | -2.317 |
AgMgO3 | Ag | Mg | cubic | - | 11.551 | 0 | 3.865 | 3.865 | 3.865 | 90 | 90 | 90 | -0.609 | 0.694 | -3.823 |
AgMnO3 | Ag | Mn | orthorhombic | 0.596 | 10.451 | 0 | 5.328 | 5.333 | 7.356 | 90 | 90 | 90 | -1.013 | 0.151 | -0.942 |
AgMoO3 | Ag | Mo | cubic | 0 | 11.963 | 0 | 3.911 | 3.911 | 3.911 | 90 | 90 | 90 | -1.548 | 0.182 | 4.381 |
AgNaO3 | Ag | Na | cubic | - | 13.092 | 0 | 4.03 | 4.03 | 4.03 | 90 | 90 | 90 | 0.624 | 1.373 | -9.782 |
AgNbO3 | Ag | Nb | rhombohedral | 0 | 12.263 | 1.269 | 5.611 | 5.611 | 5.611 | 59.2 | 59.2 | 59.2 | -2.009 | 0.043 | 4.672 |
AgNdO3 | Ag | Nd | cubic | 0.013 | 17.662 | 0 | 4.453 | 4.453 | 4.453 | 90 | 90 | 90 | -1.152 | 0.827 | -3.549 |
AgNiO3 | Ag | Ni | orthorhombic | 0.006 | 10.196 | 0 | 5.118 | 5.377 | 7.41 | 90 | 90 | 90 | -0.377 | 0.232 | -1.927 |
AgNpO3 | Ag | Np | orthorhombic | 0.4 | 14.282 | 1.698 | 5.694 | 6.003 | 8.356 | 90 | 90 | 90 | -2.246 | 0.086 | 1.048 |
AgOsO3 | Ag | Os | rhombohedral | 0.077 | 11.258 | 0 | 5.379 | 5.379 | 5.379 | 61 | 61 | 61 | -0.801 | 0.18 | 3.043 |
AgPaO3 | Ag | Pa | rhombohedral | 0 | 14.961 | 2.571 | 6.043 | 6.043 | 6.043 | 58.2 | 58.2 | 58.2 | -2.326 | -0.361 | 4.367 |
AgPbO3 | Ag | Pb | orthorhombic | - | 13.353 | 0 | 5.484 | 5.809 | 8.382 | 90 | 90 | 90 | -0.668 | 0.106 | -1.825 |
AgPdO3 | Ag | Pd | orthorhombic | - | 11.304 | 0 | 5.3 | 5.526 | 7.719 | 90 | 90 | 90 | -0.323 | 0.115 | -1.906 |
AgPmO3 | Ag | Pm | cubic | -0.025 | 17.337 | 0 | 4.426 | 4.426 | 4.426 | 90 | 90 | 90 | -1.194 | 0.757 | -3.507 |
AgPrO3 | Ag | Pr | orthorhombic | -0.001 | 14.835 | 0 | 5.914 | 6.088 | 8.241 | 90 | 90 | 90 | -1.624 | 0.276 | -3.23 |
AgPtO3 | Ag | Pt | orthorhombic | 0.185 | 11.472 | 0 | 5.39 | 5.527 | 7.702 | 90 | 90 | 90 | -0.389 | 0.162 | -0.739 |
AgPuO3 | Ag | Pu | orthorhombic | 0.6 | 14.166 | 0.997 | 5.67 | 5.99 | 8.343 | 90 | 90 | 90 | -2.016 | 0.046 | 0.281 |
AgRbO3 | Ag | Rb | cubic | - | 16.106 | 0 | 4.318 | 4.318 | 4.318 | 90 | 90 | 90 | 0.957 | 1.699 | -12.398 |
AgReO3 | Ag | Re | cubic | 0 | 11.768 | 0 | 3.889 | 3.889 | 3.889 | 90 | 90 | 90 | -1.22 | 0.301 | 4.367 |
AgRhO3 | Ag | Rh | orthorhombic | 0.038 | 11.041 | 0 | 5.357 | 5.411 | 7.617 | 90 | 90 | 90 | -0.541 | 0.188 | 0.287 |
AgRuO3 | Ag | Ru | rhombohedral | 0.1 | 11.148 | 0 | 5.375 | 5.375 | 5.375 | 60.7 | 60.7 | 60.7 | -0.754 | 0.112 | 1.891 |
AgSbO3 | Ag | Sb | orthorhombic | - | 12.152 | 0 | 5.539 | 5.591 | 7.848 | 90 | 90 | 90 | -1.157 | 0.109 | 2.278 |
AgScO3 | Ag | Sc | orthorhombic | 0.001 | 11.772 | 0 | 5.276 | 5.635 | 7.918 | 90 | 90 | 90 | -1.781 | 0.235 | -2.029 |
AgSiO3 | Ag | Si | tetragonal | - | 10.221 | 0 | 3.32 | 3.32 | 4.638 | 90 | 90 | 90 | -1.63 | 0.32 | 0.186 |
AgSmO3 | Ag | Sm | cubic | 0.054 | 17.49 | 0 | 4.439 | 4.439 | 4.439 | 90 | 90 | 90 | -1.22 | 0.743 | -3.43 |
AgSnO3 | Ag | Sn | orthorhombic | - | 12.255 | 0 | 5.392 | 5.661 | 8.03 | 90 | 90 | 90 | -1.126 | 0.152 | -0.512 |
AgSrO3 | Ag | Sr | orthorhombic | - | 14.274 | 0 | 6.337 | 6.414 | 7.024 | 90 | 90 | 90 | -1.047 | 0.354 | -7.543 |
AgTaO3 | Ag | Ta | rhombohedral | 0 | 12.114 | 2.03 | 5.584 | 5.584 | 5.584 | 59.3 | 59.3 | 59.3 | -2.247 | 0.018 | 5.586 |
AgTbO3 | Ag | Tb | cubic | -0.001 | 16.469 | 0 | 4.351 | 4.351 | 4.351 | 90 | 90 | 90 | -1.177 | 0.716 | -3.403 |
AgTcO3 | Ag | Tc | rhombohedral | 0.003 | 11.35 | 0 | 5.442 | 5.442 | 5.442 | 59.8 | 59.8 | 59.8 | -1.141 | 0.172 | 3.523 |
AgTeO3 | Ag | Te | orthorhombic | - | 12.872 | 0 | 5.62 | 5.719 | 8.01 | 90 | 90 | 90 | -0.835 | 0.14 | 1.213 |
AgThO3 | Ag | Th | cubic | -0.115 | 17.974 | 0 | 4.479 | 4.479 | 4.479 | 90 | 90 | 90 | -2.063 | 0.585 | -0.696 |
AgTiO3 | Ag | Ti | orthorhombic | 0.006 | 11.01 | 0 | 5.41 | 5.418 | 7.512 | 90 | 90 | 90 | -1.915 | 0.137 | -0.16 |
AgTlO3 | Ag | Tl | cubic | - | 14.969 | 0 | 4.214 | 4.214 | 4.214 | 90 | 90 | 90 | 0.113 | 0.694 | -3.625 |
AgTmO3 | Ag | Tm | cubic | 0 | 15.687 | 0 | 4.281 | 4.281 | 4.281 | 90 | 90 | 90 | -1.419 | 0.66 | -3.122 |
AgUO3 | Ag | U | rhombohedral | 0.2 | 14.714 | 2.636 | 6.032 | 6.032 | 6.032 | 57.7 | 57.7 | 57.7 | -2.513 | -0.009 | 3.748 |
AgVO3 | Ag | V | tetragonal | 0 | 11.419 | 0.341 | 3.684 | 3.684 | 4.208 | 90 | 90 | 90 | -1.582 | 0.125 | 1.832 |
AgWO3 | Ag | W | cubic | 0 | 12.02 | 0 | 3.917 | 3.917 | 3.917 | 90 | 90 | 90 | -1.675 | 0.281 | 5.198 |
AgYO3 | Ag | Y | cubic | 0.401 | 16.597 | 0 | 4.362 | 4.362 | 4.362 | 90 | 90 | 90 | -1.373 | 0.643 | -2.727 |
AgYbO3 | Ag | Yb | orthorhombic | - | 12.637 | 0 | 5.8 | 5.981 | 7.285 | 90 | 90 | 90 | -1.234 | 0.281 | -5.322 |
AgZnO3 | Ag | Zn | cubic | - | 11.449 | 0 | 3.854 | 3.854 | 3.854 | 90 | 90 | 90 | -0.13 | 0.642 | -3.48 |
AgZrO3 | Ag | Zr | orthorhombic | -0.034 | 12.568 | 0 | 5.398 | 5.783 | 8.052 | 90 | 90 | 90 | -2.099 | 0.187 | -0.445 |
AlAcO3 | Al | Ac | orthorhombic | 0 | 14.825 | 3.118 | 5.553 | 5.62 | 9.501 | 90 | 90 | 90 | -3.304 | 0.228 | -5.958 |
AlAgO3 | Al | Ag | orthorhombic | - | 11.015 | 0 | 4.913 | 5.222 | 8.588 | 90 | 90 | 90 | -1.543 | 0.203 | -5.981 |
Al2O3 | Al | Al | cubic | - | 9.258 | 0 | 3.591 | 3.591 | 3.591 | 90 | 90 | 90 | -2.079 | 1.186 | -0.978 |
AlAsO3 | Al | As | cubic | - | 11.095 | 0 | 3.814 | 3.814 | 3.814 | 90 | 90 | 90 | -0.946 | 1.409 | 1.18 |
AlAuO3 | Al | Au | cubic | - | 13.042 | 0 | 4.025 | 4.025 | 4.025 | 90 | 90 | 90 | -0.085 | 1.688 | -0.897 |
AlBO3 | Al | B | cubic | - | 7.079 | 0 | 3.283 | 3.283 | 3.283 | 90 | 90 | 90 | -1.37 | 1.613 | 0.694 |
AlBaO3 | Al | Ba | orthorhombic | - | 15.338 | 0.369 | 5.405 | 6.293 | 9.019 | 90 | 90 | 90 | -2.722 | 0.217 | -9.71 |
AlBeO3 | Al | Be | cubic | - | 7.62 | 0 | 3.365 | 3.365 | 3.365 | 90 | 90 | 90 | -1.499 | 1.332 | -4.029 |
AlBiO3 | Al | Bi | orthorhombic | - | 13.078 | 1.156 | 5.494 | 5.499 | 8.657 | 90 | 90 | 90 | -2.132 | 0.257 | -4.525 |
AlCaO3 | Al | Ca | orthorhombic | - | 12.156 | 0 | 5.18 | 5.611 | 8.364 | 90 | 90 | 90 | -2.797 | 0.165 | -9.223 |
AlCdO3 | Al | Cd | orthorhombic | - | 11.712 | 0.211 | 5.236 | 5.506 | 8.124 | 90 | 90 | 90 | -1.93 | 0.197 | -7.376 |
AlCeO3 | Al | Ce | orthorhombic | 0 | 13.608 | 2.937 | 5.557 | 5.574 | 8.786 | 90 | 90 | 90 | -3.19 | 0.289 | -7.106 |
AlCoO3 | Al | Co | cubic | 0.005 | 9.363 | 0 | 3.604 | 3.604 | 3.604 | 90 | 90 | 90 | -0.957 | 1.302 | -1.991 |
AlCrO3 | Al | Cr | cubic | 0.541 | 10.504 | 0 | 3.745 | 3.745 | 3.745 | 90 | 90 | 90 | -1.534 | 1.339 | -1.25 |
AlCsO3 | Al | Cs | cubic | - | 17.34 | 0 | 4.426 | 4.426 | 4.426 | 90 | 90 | 90 | 0.425 | 2.668 | -12.888 |
AlCuO3 | Al | Cu | cubic | - | 9.652 | 0 | 3.641 | 3.641 | 3.641 | 90 | 90 | 90 | -0.668 | 1.286 | -3.853 |
AlDyO3 | Al | Dy | rhombohedral | 0 | 13.125 | 3.763 | 5.993 | 5.993 | 5.993 | 54.1 | 54.1 | 54.1 | -3.343 | 0.244 | -6.424 |
AlErO3 | Al | Er | orthorhombic | 0 | 11.774 | 3.077 | 5.328 | 5.337 | 8.281 | 90 | 90 | 90 | -3.36 | 0.242 | -6.199 |
AlEuO3 | Al | Eu | orthorhombic | 0 | 12.765 | 0.226 | 5.134 | 5.797 | 8.578 | 90 | 90 | 90 | -2.925 | 0.18 | -8.901 |
AlFeO3 | Al | Fe | cubic | 0.853 | 10.496 | 0 | 3.744 | 3.744 | 3.744 | 90 | 90 | 90 | -1.125 | 1.332 | -2.445 |
AlGaO3 | Al | Ga | cubic | - | 10.465 | 0 | 3.74 | 3.74 | 3.74 | 90 | 90 | 90 | -1.246 | 1.437 | -3.306 |
AlGdO3 | Al | Gd | rhombohedral | 0 | 13.622 | 3.807 | 6.086 | 6.086 | 6.086 | 53.8 | 53.8 | 53.8 | -3.316 | 0.253 | -6.621 |
AlGeO3 | Al | Ge | cubic | - | 10.214 | 0 | 3.71 | 3.71 | 3.71 | 90 | 90 | 90 | -1.324 | 1.168 | 0.597 |
AlHfO3 | Al | Hf | cubic | 0 | 13.345 | 0 | 4.056 | 4.056 | 4.056 | 90 | 90 | 90 | -2.376 | 1.031 | -0.122 |
AlHoO3 | Al | Ho | rhombohedral | 0 | 12.949 | 3.715 | 5.966 | 5.966 | 5.966 | 54.1 | 54.1 | 54.1 | -3.357 | 0.238 | -6.308 |
AlInO3 | Al | In | orthorhombic | - | 11.102 | 1.524 | 5.22 | 5.226 | 8.141 | 90 | 90 | 90 | -2.354 | 0.201 | -5.702 |
AlIrO3 | Al | Ir | cubic | 0.046 | 11.877 | 0 | 3.901 | 3.901 | 3.901 | 90 | 90 | 90 | -0.63 | 1.482 | 0.139 |
AlKO3 | Al | K | orthorhombic | - | 14.152 | 2.012 | 5.624 | 6.743 | 7.464 | 90 | 90 | 90 | -1.982 | 0.285 | -16.374 |
AlLaO3 | Al | La | orthorhombic | 0 | 13.793 | 3.69 | 5.461 | 5.529 | 9.137 | 90 | 90 | 90 | -3.335 | 0.226 | -6.662 |
AlLiO3 | Al | Li | cubic | - | 8.215 | 0 | 3.45 | 3.45 | 3.45 | 90 | 90 | 90 | -0.683 | 1.686 | -6.246 |
AlLuO3 | Al | Lu | rhombohedral | 0 | 12.134 | 3.815 | 5.786 | 5.786 | 5.786 | 55.1 | 55.1 | 55.1 | -3.397 | 0.225 | -5.759 |
AlMgO3 | Al | Mg | cubic | - | 10.399 | 0 | 3.732 | 3.732 | 3.732 | 90 | 90 | 90 | -1.168 | 1.691 | -5.359 |
AlMnO3 | Al | Mn | cubic | 0.69 | 10.42 | 0 | 3.735 | 3.735 | 3.735 | 90 | 90 | 90 | -1.359 | 1.282 | -2.158 |
AlMoO3 | Al | Mo | cubic | 0 | 12.186 | 0 | 3.935 | 3.935 | 3.935 | 90 | 90 | 90 | -1.574 | 1.028 | 3.998 |
AlNaO3 | Al | Na | orthorhombic | - | 11.427 | 2.09 | 5.461 | 5.978 | 7.002 | 90 | 90 | 90 | -1.971 | 0.321 | -11.819 |
AlNbO3 | Al | Nb | cubic | -0.001 | 13.005 | 0 | 4.021 | 4.021 | 4.021 | 90 | 90 | 90 | -1.999 | 0.882 | 4.777 |
AlNdO3 | Al | Nd | orthorhombic | 0 | 13.108 | 3.042 | 5.495 | 5.509 | 8.66 | 90 | 90 | 90 | -3.233 | 0.28 | -7.031 |
AlNiO3 | Al | Ni | cubic | 0.177 | 9.43 | 0 | 3.613 | 3.613 | 3.613 | 90 | 90 | 90 | -0.821 | 1.308 | -3.057 |
AlNpO3 | Al | Np | orthorhombic | 0.8 | 13.507 | 1.468 | 5.448 | 5.46 | 9.082 | 90 | 90 | 90 | -3.234 | 0.268 | -1.407 |
AlOsO3 | Al | Os | cubic | 0 | 11.825 | 0 | 3.896 | 3.896 | 3.896 | 90 | 90 | 90 | -0.857 | 1.298 | 1.9 |
AlPaO3 | Al | Pa | cubic | 0 | 16.861 | 2.193 | 4.385 | 4.385 | 4.385 | 90 | 90 | 90 | -2.259 | 0.768 | 5.433 |
AlPbO3 | Al | Pb | orthorhombic | - | 12.675 | 0 | 5.467 | 5.475 | 8.47 | 90 | 90 | 90 | -1.959 | 0.291 | -4.904 |
AlPdO3 | Al | Pd | cubic | - | 11.84 | 0 | 3.897 | 3.897 | 3.897 | 90 | 90 | 90 | -0.438 | 1.454 | -3.303 |
AlPmO3 | Al | Pm | orthorhombic | 0 | 12.876 | 2.97 | 5.469 | 5.484 | 8.587 | 90 | 90 | 90 | -3.256 | 0.274 | -6.858 |
AlPrO3 | Al | Pr | orthorhombic | 0 | 13.347 | 2.935 | 5.529 | 5.537 | 8.72 | 90 | 90 | 90 | -3.213 | 0.286 | -7.082 |
AlPtO3 | Al | Pt | cubic | 0 | 12.279 | 0 | 3.945 | 3.945 | 3.945 | 90 | 90 | 90 | -0.417 | 1.564 | -0.923 |
AlPuO3 | Al | Pu | orthorhombic | 1 | 13.362 | 1.93 | 5.412 | 5.435 | 9.086 | 90 | 90 | 90 | -3.306 | 0.216 | -2.763 |
AlRbO3 | Al | Rb | cubic | - | 15.861 | 0 | 4.296 | 4.296 | 4.296 | 90 | 90 | 90 | 0.71 | 2.952 | -15.897 |
AlReO3 | Al | Re | cubic | 0 | 11.971 | 0 | 3.912 | 3.912 | 3.912 | 90 | 90 | 90 | -1.244 | 1.157 | 3.045 |
AlRhO3 | Al | Rh | cubic | 0.082 | 11.614 | 0 | 3.872 | 3.872 | 3.872 | 90 | 90 | 90 | -0.666 | 1.433 | -2.563 |
AlRuO3 | Al | Ru | cubic | 0.212 | 11.596 | 0 | 3.87 | 3.87 | 3.87 | 90 | 90 | 90 | -0.871 | 1.331 | 0.576 |
AlSbO3 | Al | Sb | cubic | - | 12.983 | 0 | 4.019 | 4.019 | 4.019 | 90 | 90 | 90 | -1.11 | 1.312 | 1.822 |
AlScO3 | Al | Sc | cubic | -0.012 | 12.556 | 0 | 3.974 | 3.974 | 3.974 | 90 | 90 | 90 | -1.867 | 1.669 | -4.725 |
AlSiO3 | Al | Si | cubic | - | 8.794 | 0 | 3.53 | 3.53 | 3.53 | 90 | 90 | 90 | -1.991 | 1.033 | 5.628 |
AlSmO3 | Al | Sm | orthorhombic | 0 | 12.728 | 3.072 | 5.45 | 5.462 | 8.551 | 90 | 90 | 90 | -3.267 | 0.27 | -6.818 |
AlSnO3 | Al | Sn | cubic | - | 12.859 | 0 | 4.006 | 4.006 | 4.006 | 90 | 90 | 90 | -1.209 | 1.317 | -1.044 |
AlSrO3 | Al | Sr | orthorhombic | - | 13.698 | 0.445 | 5.259 | 5.926 | 8.791 | 90 | 90 | 90 | -2.765 | 0.194 | -10.222 |
AlTaO3 | Al | Ta | cubic | 0 | 12.82 | 0 | 4.002 | 4.002 | 4.002 | 90 | 90 | 90 | -2.219 | 0.753 | 5.56 |
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