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 |
|---|---|---|---|
[Ca4Pr4][Ta8][O24] | Ca4Pr4Ta8O24 | -5.745 | -5.745 |
[Ca4Pr4][V8][O24] | Ca4Pr4V8O24 | -2.821 | -3.734 |
[Ca4Pr4][Zr8][O24] | Ca4Pr4Zr8O24 | -5.031 | -5.031 |
[Pr6Gd2][Nb8][O24] | Pr6Gd2Nb8O24 | -4.135 | -4.135 |
[Pr6Gd2][Zr8][O24] | Pr6Gd2Zr8O24 | -5.102 | -5.102 |
[Pr4Gd4][Mo8][O24] | Pr4Gd4Mo8O24 | -3.119 | -4.601 |
[Pr4Gd4][Ta8][O24] | Pr4Gd4Ta8O24 | -1.798 | -1.798 |
[Sr2Pr6][Mo8][O24] | Sr2Pr6Mo8O24 | -2.936 | -4.204 |
[Sr2Pr6][Ta8][O24] | Sr2Pr6Ta8O24 | -5.579 | -5.579 |
[Sr4Pr4][Mo8][O24] | Sr4Pr4Mo8O24 | -2.703 | -4.136 |
[Sr4Pr4][Nb8][O24] | Sr4Pr4Nb8O24 | -5.106 | -5.106 |
[Sr4Pr4][Ta8][O24] | Sr4Pr4Ta8O24 | -5.811 | -5.811 |
[Sr4Pr4][V8][O24] | Sr4Pr4V8O24 | -2.716 | -3.63 |
[Sr4Pr4][Zr8][O24] | Sr4Pr4Zr8O24 | -5.191 | -5.191 |
[Pr6Y2][Mo8][O24] | Pr6Y2Mo8O24 | -2.883 | -4.314 |
[Pr6Y2][Nb8][O24] | Pr6Y2Nb8O24 | -4.825 | -4.825 |
[Pr6Y2][Ta8][O24] | Pr6Y2Ta8O24 | -5.161 | -5.161 |
[Pr6Y2][V8][O24] | Pr6Y2V8O24 | -2.874 | -4.037 |
[Pr6Y2][Zr8][O24] | Pr6Y2Zr8O24 | -5.227 | -5.227 |
[Pr4Y4][Mo8][O24] | Pr4Y4Mo8O24 | -2.888 | -4.362 |
[Pr4Y4][Nb8][O24] | Pr4Y4Nb8O24 | -4.573 | -4.573 |
[Pr4Y4][V8][O24] | Pr4Y4V8O24 | -2.911 | -4.042 |
[Pr4Y4][Zr8][O24] | Pr4Y4Zr8O24 | -4.749 | -4.749 |
[Ba2Sr6][Nb8][O24] | Ba2Sr6Nb8O24 | -4.523 | -4.523 |
[Ba2Sr6][Ta8][O24] | Ba2Sr6Ta8O24 | -5.299 | -5.299 |
[Ba2Sr6][Zr8][O24] | Ba2Sr6Zr8O24 | -0.974 | -0.974 |
[Ba4Sr4][Mo8][O24] | Ba4Sr4Mo8O24 | -3.317 | -4.306 |
[Ba4Sr4][Zr8][O24] | Ba4Sr4Zr8O24 | -1.001 | -1.001 |
[Ba2Y6][Mo8][O24] | Ba2Y6Mo8O24 | -2.836 | -4.042 |
[Ba2Y6][Nb8][O24] | Ba2Y6Nb8O24 | -4.936 | -4.936 |
[Ba2Y6][Ta8][O24] | Ba2Y6Ta8O24 | -5.495 | -5.495 |
[Ba2Y6][Zr8][O24] | Ba2Y6Zr8O24 | -5.206 | -5.206 |
[Ba4Y4][Mo8][O24] | Ba4Y4Mo8O24 | -2.713 | -3.9 |
[Ba4Y4][Nb8][O24] | Ba4Y4Nb8O24 | -4.879 | -4.879 |
[Ba4Y4][Ta8][O24] | Ba4Y4Ta8O24 | -5.584 | -5.584 |
[Ca2Y6][Nb8][O24] | Ca2Y6Nb8O24 | -4.835 | -4.835 |
[Ca2Y6][Ta8][O24] | Ca2Y6Ta8O24 | -5.358 | -5.358 |
[Ca2Y6][Zr8][O24] | Ca2Y6Zr8O24 | -4.754 | -4.754 |
[Ca4Y4][Mo8][O24] | Ca4Y4Mo8O24 | -2.923 | -4.309 |
[Ca4Y4][Nb8][O24] | Ca4Y4Nb8O24 | -4.932 | -4.932 |
[Ca4Y4][Ta8][O24] | Ca4Y4Ta8O24 | -5.762 | -5.762 |
[Ca4Y4][Zr8][O24] | Ca4Y4Zr8O24 | -5.43 | -5.43 |
[Gd2Y6][Mo8][O24] | Gd2Y6Mo8O24 | -3.032 | -4.461 |
[Gd2Y6][Nb8][O24] | Gd2Y6Nb8O24 | -5.084 | -5.084 |
[Gd2Y6][Ta8][O24] | Gd2Y6Ta8O24 | -5.501 | -5.501 |
[Gd2Y6][Zr8][O24] | Gd2Y6Zr8O24 | -5.007 | -5.007 |
[Gd4Y4][Mo8][O24] | Gd4Y4Mo8O24 | -3.26 | -4.732 |
[Gd4Y4][Ta8][O24] | Gd4Y4Ta8O24 | -5.108 | -5.108 |
[Gd4Y4][Zr8][O24] | Gd4Y4Zr8O24 | -4.805 | -4.805 |
[Sr2Y6][Nb8][O24] | Sr2Y6Nb8O24 | -4.909 | -4.909 |
[Sr2Y6][Ta8][O24] | Sr2Y6Ta8O24 | -5.045 | -5.045 |
[Sr2Y6][Zr8][O24] | Sr2Y6Zr8O24 | -5.231 | -5.231 |
[Sr4Y4][Mo8][O24] | Sr4Y4Mo8O24 | -2.681 | -4.147 |
[Sr4Y4][Ta8][O24] | Sr4Y4Ta8O24 | -5.791 | -5.791 |
[Sr4Y4][Zr8][O24] | Sr4Y4Zr8O24 | -4.78 | -4.78 |
[La8][V8][O24] | La8V8O24 | -3.479 | -4.601 |
[Cs8][Mo8][O24] | Cs8Mo8O24 | -1.878 | -3.504 |
[Dy8][Hf8][O24] | Dy8Hf8O24 | -5.014 | -5.014 |
[Dy8][Ti8][O24] | Dy8Ti8O24 | -4.859 | -4.859 |
[Dy8][Zr8][O24] | Dy8Zr8O24 | -4.861 | -4.861 |
[Gd8][Hf8][O24] | Gd8Hf8O24 | -5.42 | -5.42 |
[K8][Cr8][O24] | K8Cr8O24 | -2.462 | -3.213 |
[K8][Mo8][O24] | K8Mo8O24 | -2.896 | -2.846 |
[K8][W8][O24] | K8W8O24 | -3.656 | -4.09 |
[La8][Hf8][O24] | La8Hf8O24 | -6.182 | -6.182 |
[La8][Zr8][O24] | La8Zr8O24 | -5.707 | -5.707 |
[Li8][Cr8][O24] | Li8Cr8O24 | -2.161 | -2.811 |
[Li8][Mo8][O24] | Li8Mo8O24 | -2.564 | -3.249 |
[Li8][W8][O24] | Li8W8O24 | -4.091 | -4.669 |
[Na8][Cr8][O24] | Na8Cr8O24 | -2.169 | -3.068 |
[Na8][Mo8][O24] | Na8Mo8O24 | -2.93 | -2.867 |
[Na8][W8][O24] | Na8W8O24 | -4.45 | -4.24 |
[Pr8][Hf8][O24] | Pr8Hf8O24 | -5.209 | -5.209 |
[Pr8][Ti8][O24] | Pr8Ti8O24 | -4.894 | -4.894 |
[Rb8][Cr8][O24] | Rb8Cr8O24 | -2.874 | -3.32 |
[Rb8][Mo8][O24] | Rb8Mo8O24 | -2.313 | -2.622 |
[Rb8][W8][O24] | Rb8W8O24 | -3.558 | -3.856 |
[Sn8][Nb8][O24] | Sn8Nb8O24 | -4.047 | -4.047 |
[Sn8][Ta8][O24] | Sn8Ta8O24 | -4.535 | -4.535 |
[Sn8][V8][O24] | Sn8V8O24 | -2.584 | -3.271 |
[Y8][Hf8][O24] | Y8Hf8O24 | -5.141 | -5.141 |
[Ba8][Nb6P2][O24] | Ba8Nb6P2O24 | -4.379 | -4.379 |
[Ba8][Nb4P4][O24] | Ba8Nb4P4O24 | -2.857 | -2.857 |
[Ba8][Nb2P6][O24] | Ba8Nb2P6O24 | -3.357 | -3.357 |
[Ba8][Nb6Sb2][O24] | Ba8Nb6Sb2O24 | -4.11 | -4.11 |
[Ba8][Nb4Sb4][O24] | Ba8Nb4Sb4O24 | -3.114 | -3.114 |
[Ba8][Nb2Sb6][O24] | Ba8Nb2Sb6O24 | -3.097 | -3.097 |
[Ba8][Ta2Nb6][O24] | Ba8Ta2Nb6O24 | -4.436 | -4.436 |
[Ba8][Ta4Nb4][O24] | Ba8Ta4Nb4O24 | -4.583 | -4.583 |
[Ba8][Ta6Nb2][O24] | Ba8Ta6Nb2O24 | -4.8 | -4.8 |
[Ba8][Nb6V2][O24] | Ba8Nb6V2O24 | -3.683 | -3.838 |
[Ba8][Nb2V6][O24] | Ba8Nb2V6O24 | -2.47 | -3.244 |
[Be8][Nb8][O24] | Be8Nb8O24 | -4.279 | -4.279 |
[Be8][P8][O24] | Be8P8O24 | -2.043 | -2.043 |
[Be8][Sb8][O24] | Be8Sb8O24 | -2.181 | -2.181 |
[Be8][Ta8][O24] | Be8Ta8O24 | -5.189 | -5.189 |
[Be8][V8][O24] | Be8V8O24 | -1.884 | -3.168 |
[Ba6Be2][Nb8][O24] | Ba6Be2Nb8O24 | -4.114 | -4.114 |
[Ba6Be2][Nb6P2][O24] | Ba6Be2Nb6P2O24 | -4.152 | -4.152 |
[Ba6Be2][Nb4P4][O24] | Ba6Be2Nb4P4O24 | -2.947 | -2.947 |
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