Composition with sublattices stringlengths 13 39 | Composition stringlengths 7 33 | O pband (GGA+U)_[eV] float64 -6.33 -0.58 | O pband (GGA)_[eV] float64 -6.33 -0.82 |
|---|---|---|---|
[Ba6Be2][Nb2P6][O24] | Ba6Be2Nb2P6O24 | -3.397 | -3.397 |
[Ba6Be2][Sb8][O24] | Ba6Be2Sb8O24 | -2.456 | -2.456 |
[Ba6Be2][Nb6Sb2][O24] | Ba6Be2Nb6Sb2O24 | -4.074 | -4.074 |
[Ba6Be2][Nb4Sb4][O24] | Ba6Be2Nb4Sb4O24 | -1.715 | -1.715 |
[Ba6Be2][Nb2Sb6][O24] | Ba6Be2Nb2Sb6O24 | -2.155 | -2.155 |
[Ba6Be2][Ta8][O24] | Ba6Be2Ta8O24 | -4.482 | -4.482 |
[Ba6Be2][Ta2Nb6][O24] | Ba6Be2Ta2Nb6O24 | -4.267 | -4.267 |
[Ba6Be2][Ta4Nb4][O24] | Ba6Be2Ta4Nb4O24 | -4.445 | -4.445 |
[Ba6Be2][Ta6Nb2][O24] | Ba6Be2Ta6Nb2O24 | -4.28 | -4.28 |
[Ba6Be2][V8][O24] | Ba6Be2V8O24 | -2.361 | -3.735 |
[Ba6Be2][Nb6V2][O24] | Ba6Be2Nb6V2O24 | -3.778 | -3.824 |
[Ba6Be2][Nb4V4][O24] | Ba6Be2Nb4V4O24 | -2.45 | -3.427 |
[Ba6Be2][Nb2V6][O24] | Ba6Be2Nb2V6O24 | -2.282 | -3.209 |
[Ca4Be4][Nb6P2][O24] | Ca4Be4Nb6P2O24 | -4.385 | -4.385 |
[Ca4Be4][Nb4P4][O24] | Ca4Be4Nb4P4O24 | -4.79 | -4.79 |
[Ca4Be4][Nb2P6][O24] | Ca4Be4Nb2P6O24 | -5.397 | -5.397 |
[Ca4Be4][Nb6Sb2][O24] | Ca4Be4Nb6Sb2O24 | -4.132 | -4.132 |
[Ca4Be4][Nb4Sb4][O24] | Ca4Be4Nb4Sb4O24 | -2.171 | -2.171 |
[Ca4Be4][Nb2Sb6][O24] | Ca4Be4Nb2Sb6O24 | -2.102 | -2.102 |
[Ca4Be4][Ta2Nb6][O24] | Ca4Be4Ta2Nb6O24 | -4.516 | -4.516 |
[Ca4Be4][Ta4Nb4][O24] | Ca4Be4Ta4Nb4O24 | -4.675 | -4.675 |
[Ca4Be4][Ta6Nb2][O24] | Ca4Be4Ta6Nb2O24 | -4.749 | -4.749 |
[Ca4Be4][Nb6V2][O24] | Ca4Be4Nb6V2O24 | -4.013 | -4.107 |
[Ca4Be4][Nb4V4][O24] | Ca4Be4Nb4V4O24 | -2.891 | -3.731 |
[Ca4Be4][Nb2V6][O24] | Ca4Be4Nb2V6O24 | -2.645 | -3.392 |
[Mg4Be4][Nb6P2][O24] | Mg4Be4Nb6P2O24 | -4.341 | -4.341 |
[Mg4Be4][Nb4P4][O24] | Mg4Be4Nb4P4O24 | -4.484 | -4.484 |
[Mg4Be4][Nb2P6][O24] | Mg4Be4Nb2P6O24 | -4.635 | -4.635 |
[Mg4Be4][Nb6Sb2][O24] | Mg4Be4Nb6Sb2O24 | -3.941 | -3.941 |
[Mg4Be4][Nb4Sb4][O24] | Mg4Be4Nb4Sb4O24 | -1.689 | -1.689 |
[Mg4Be4][Nb2Sb6][O24] | Mg4Be4Nb2Sb6O24 | -1.815 | -1.815 |
[Mg4Be4][Ta2Nb6][O24] | Mg4Be4Ta2Nb6O24 | -4.355 | -4.355 |
[Mg4Be4][Ta4Nb4][O24] | Mg4Be4Ta4Nb4O24 | -4.494 | -4.494 |
[Mg4Be4][Ta6Nb2][O24] | Mg4Be4Ta6Nb2O24 | -4.806 | -4.806 |
[Mg4Be4][Nb6V2][O24] | Mg4Be4Nb6V2O24 | -3.866 | -3.911 |
[Mg4Be4][Nb4V4][O24] | Mg4Be4Nb4V4O24 | -2.601 | -3.533 |
[Mg4Be4][Nb2V6][O24] | Mg4Be4Nb2V6O24 | -2.582 | -3.237 |
[Sr4Be4][Nb6P2][O24] | Sr4Be4Nb6P2O24 | -4.112 | -4.112 |
[Sr4Be4][Nb4P4][O24] | Sr4Be4Nb4P4O24 | -5.275 | -5.275 |
[Sr4Be4][Nb2P6][O24] | Sr4Be4Nb2P6O24 | -4.576 | -4.576 |
[Sr4Be4][Nb6Sb2][O24] | Sr4Be4Nb6Sb2O24 | -3.921 | -3.921 |
[Sr4Be4][Nb4Sb4][O24] | Sr4Be4Nb4Sb4O24 | -1.812 | -1.812 |
[Sr4Be4][Nb2Sb6][O24] | Sr4Be4Nb2Sb6O24 | -1.684 | -1.684 |
[Sr4Be4][Ta2Nb6][O24] | Sr4Be4Ta2Nb6O24 | -4.208 | -4.208 |
[Sr4Be4][Ta4Nb4][O24] | Sr4Be4Ta4Nb4O24 | -4.372 | -4.372 |
[Sr4Be4][Ta6Nb2][O24] | Sr4Be4Ta6Nb2O24 | -4.868 | -4.868 |
[Sr4Be4][Nb6V2][O24] | Sr4Be4Nb6V2O24 | -3.726 | -3.894 |
[Sr4Be4][Nb4V4][O24] | Sr4Be4Nb4V4O24 | -2.601 | -3.46 |
[Sr4Be4][Nb2V6][O24] | Sr4Be4Nb2V6O24 | -2.334 | -3.156 |
[Ba4Be4][Nb8][O24] | Ba4Be4Nb8O24 | -4.211 | -4.211 |
[Ba4Be4][P8][O24] | Ba4Be4P8O24 | -3.798 | -3.798 |
[Ba4Be4][Nb6P2][O24] | Ba4Be4Nb6P2O24 | -3.949 | -3.949 |
[Ba4Be4][Nb4P4][O24] | Ba4Be4Nb4P4O24 | -3.992 | -3.992 |
[Ba4Be4][Nb2P6][O24] | Ba4Be4Nb2P6O24 | -3.208 | -3.208 |
[Ba4Be4][Sb8][O24] | Ba4Be4Sb8O24 | -1.98 | -1.98 |
[Ba4Be4][Nb6Sb2][O24] | Ba4Be4Nb6Sb2O24 | -3.843 | -3.843 |
[Ba4Be4][Nb4Sb4][O24] | Ba4Be4Nb4Sb4O24 | -1.855 | -1.855 |
[Ba4Be4][Nb2Sb6][O24] | Ba4Be4Nb2Sb6O24 | -1.724 | -1.724 |
[Ba4Be4][Ta8][O24] | Ba4Be4Ta8O24 | -4.847 | -4.847 |
[Ba4Be4][Ta2Nb6][O24] | Ba4Be4Ta2Nb6O24 | -4.332 | -4.332 |
[Ba4Be4][Ta4Nb4][O24] | Ba4Be4Ta4Nb4O24 | -4.597 | -4.597 |
[Ba4Be4][Ta6Nb2][O24] | Ba4Be4Ta6Nb2O24 | -4.742 | -4.742 |
[Ba4Be4][V8][O24] | Ba4Be4V8O24 | -2.572 | -3.646 |
[Ba4Be4][Nb6V2][O24] | Ba4Be4Nb6V2O24 | -3.803 | -3.838 |
[Ba4Be4][Nb4V4][O24] | Ba4Be4Nb4V4O24 | -2.838 | -3.634 |
[Ba4Be4][Nb2V6][O24] | Ba4Be4Nb2V6O24 | -2.351 | -3.475 |
[Ba2Be6][Nb8][O24] | Ba2Be6Nb8O24 | -3.889 | -3.889 |
[Ba2Be6][P8][O24] | Ba2Be6P8O24 | -3.325 | -3.325 |
[Ba2Be6][Nb6P2][O24] | Ba2Be6Nb6P2O24 | -4.396 | -4.396 |
[Ba2Be6][Nb4P4][O24] | Ba2Be6Nb4P4O24 | -4.949 | -4.949 |
[Ba2Be6][Nb2P6][O24] | Ba2Be6Nb2P6O24 | -3.082 | -3.082 |
[Ba2Be6][Sb8][O24] | Ba2Be6Sb8O24 | -1.835 | -1.835 |
[Ba2Be6][Nb6Sb2][O24] | Ba2Be6Nb6Sb2O24 | -4.121 | -4.121 |
[Ba2Be6][Nb4Sb4][O24] | Ba2Be6Nb4Sb4O24 | -1.69 | -1.69 |
[Ba2Be6][Nb2Sb6][O24] | Ba2Be6Nb2Sb6O24 | -1.911 | -1.911 |
[Ba2Be6][Ta8][O24] | Ba2Be6Ta8O24 | -4.873 | -4.873 |
[Ba2Be6][Ta2Nb6][O24] | Ba2Be6Ta2Nb6O24 | -4.053 | -4.053 |
[Ba2Be6][Ta4Nb4][O24] | Ba2Be6Ta4Nb4O24 | -4.251 | -4.251 |
[Ba2Be6][Ta6Nb2][O24] | Ba2Be6Ta6Nb2O24 | -4.522 | -4.522 |
[Ba2Be6][V8][O24] | Ba2Be6V8O24 | -2.082 | -2.914 |
[Ba2Be6][Nb6V2][O24] | Ba2Be6Nb6V2O24 | -3.749 | -3.779 |
[Ba2Be6][Nb4V4][O24] | Ba2Be6Nb4V4O24 | -3.191 | -3.298 |
[Ba2Be6][Nb2V6][O24] | Ba2Be6Nb2V6O24 | -2.384 | -3.88 |
[Ca8][P8][O24] | Ca8P8O24 | -4.031 | -4.031 |
[Ca8][Sb8][O24] | Ca8Sb8O24 | -2.7 | -2.7 |
[Ca8][Ta8][O24] | Ca8Ta8O24 | -5.504 | -5.504 |
[Ba6Ca2][P8][O24] | Ba6Ca2P8O24 | -3.571 | -3.571 |
[Ba6Ca2][Nb6P2][O24] | Ba6Ca2Nb6P2O24 | -4.39 | -4.39 |
[Ba6Ca2][Nb4P4][O24] | Ba6Ca2Nb4P4O24 | -2.907 | -2.907 |
[Ba6Ca2][Nb2P6][O24] | Ba6Ca2Nb2P6O24 | -3.345 | -3.345 |
[Ba6Ca2][Sb8][O24] | Ba6Ca2Sb8O24 | -2.632 | -2.632 |
[Ba6Ca2][Nb6Sb2][O24] | Ba6Ca2Nb6Sb2O24 | -4.101 | -4.101 |
[Ba6Ca2][Nb4Sb4][O24] | Ba6Ca2Nb4Sb4O24 | -2.246 | -2.246 |
[Ba6Ca2][Nb2Sb6][O24] | Ba6Ca2Nb2Sb6O24 | -2.401 | -2.401 |
[Ba6Ca2][Ta8][O24] | Ba6Ca2Ta8O24 | -5.052 | -5.052 |
[Ba6Ca2][Ta4Nb4][O24] | Ba6Ca2Ta4Nb4O24 | -4.66 | -4.66 |
[Ba6Ca2][Ta6Nb2][O24] | Ba6Ca2Ta6Nb2O24 | -4.874 | -4.874 |
[Ba6Ca2][V8][O24] | Ba6Ca2V8O24 | -2.277 | -3.133 |
[Ba6Ca2][Nb6V2][O24] | Ba6Ca2Nb6V2O24 | -3.87 | -4.052 |
[Ba6Ca2][Nb4V4][O24] | Ba6Ca2Nb4V4O24 | -2.622 | -3.641 |
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