{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.253144 0.253144 0.253144 ] [ 0.246856 0.746856 0.753144 ] [ 0.753144 0.246856 0.746856 ] [ 0.746856 0.753144 0.246856 ] [ 0.746856 0.746856 0.746856 ] [ 0.753144 0.253144 0.246856 ] [ 0.246856 0.753144 0.253144 ] [ 0.253144 0.246856 0.753144 ] [ 0.370473 0.370473 0.370473 ] [ 0.129527 0.629527 0.870473 ] [ 0.870473 0.129527 0.629527 ] [ 0.629527 0.870473 0.129527 ] [ 0.629527 0.629527 0.629527 ] [ 0.870473 0.370473 0.129527 ] [ 0.129527 0.870473 0.370473 ] [ 0.370473 0.129527 0.870473 ] [ 0.140709 0.379927 0.124999 ] [ 0.124999 0.140709 0.379927 ] [ 0.379927 0.124999 0.140709 ] [ 0.120073 0.875001 0.640709 ] [ 0.624999 0.359291 0.620073 ] [ 0.620073 0.624999 0.359291 ] [ 0.375001 0.859291 0.879927 ] [ 0.875001 0.640709 0.120073 ] [ 0.879927 0.375001 0.859291 ] [ 0.640709 0.120073 0.875001 ] [ 0.859291 0.879927 0.375001 ] [ 0.359291 0.620073 0.624999 ] [ 0.859291 0.620073 0.875001 ] [ 0.875001 0.859291 0.620073 ] [ 0.620073 0.875001 0.859291 ] [ 0.879927 0.124999 0.359291 ] [ 0.375001 0.640709 0.379927 ] [ 0.379927 0.375001 0.640709 ] [ 0.624999 0.140709 0.120073 ] [ 0.124999 0.359291 0.879927 ] [ 0.120073 0.624999 0.140709 ] [ 0.359291 0.879927 0.124999 ] [ 0.140709 0.120073 0.624999 ] [ 0.640709 0.379927 0.375001 ] [ 0.3804 0.378713 0.120589 ] [ 0.120589 0.3804 0.378713 ] [ 0.378713 0.120589 0.3804 ] [ 0.121287 0.879411 0.8804 ] [ 0.620589 0.1196 0.621287 ] [ 0.621287 0.620589 0.1196 ] [ 0.379411 0.6196 0.878713 ] [ 0.879411 0.8804 0.121287 ] [ 0.878713 0.379411 0.6196 ] [ 0.8804 0.121287 0.879411 ] [ 0.6196 0.878713 0.379411 ] [ 0.1196 0.621287 0.620589 ] [ 0.6196 0.621287 0.879411 ] [ 0.879411 0.6196 0.621287 ] [ 0.621287 0.879411 0.6196 ] [ 0.878713 0.120589 0.1196 ] [ 0.379411 0.8804 0.378713 ] [ 0.378713 0.379411 0.8804 ] [ 0.620589 0.3804 0.121287 ] [ 0.120589 0.1196 0.878713 ] [ 0.121287 0.620589 0.3804 ] [ 0.1196 0.878713 0.120589 ] [ 0.3804 0.121287 0.620589 ] [ 0.8804 0.378713 0.379411 ] [ 0.251879 0.013208 0.019864 ] [ 0.019864 0.251879 0.013208 ] [ 0.013208 0.019864 0.251879 ] [ 0.486792 0.980136 0.751879 ] [ 0.519864 0.248121 0.986792 ] [ 0.986792 0.519864 0.248121 ] [ 0.480136 0.748121 0.513208 ] [ 0.980136 0.751879 0.486792 ] [ 0.513208 0.480136 0.748121 ] [ 0.751879 0.486792 0.980136 ] [ 0.748121 0.513208 0.480136 ] [ 0.248121 0.986792 0.519864 ] [ 0.748121 0.986792 0.980136 ] [ 0.980136 0.748121 0.986792 ] [ 0.986792 0.980136 0.748121 ] [ 0.513208 0.019864 0.248121 ] [ 0.480136 0.751879 0.013208 ] [ 0.013208 0.480136 0.751879 ] [ 0.519864 0.251879 0.486792 ] [ 0.019864 0.248121 0.513208 ] [ 0.486792 0.519864 0.251879 ] [ 0.248121 0.513208 0.019864 ] [ 0.251879 0.486792 0.519864 ] [ 0.751879 0.013208 0.480136 ] [ 0.244232 0.231123 0.004606 ] [ 0.004606 0.244232 0.231123 ] [ 0.231123 0.004606 0.244232 ] [ 0.268877 0.995394 0.744232 ] [ 0.504606 0.255768 0.768877 ] [ 0.768877 0.504606 0.255768 ] [ 0.495394 0.755768 0.731123 ] [ 0.995394 0.744232 0.268877 ] [ 0.731123 0.495394 0.755768 ] [ 0.744232 0.268877 0.995394 ] [ 0.755768 0.731123 0.495394 ] [ 0.255768 0.768877 0.504606 ] [ 0.755768 0.768877 0.995394 ] [ 0.995394 0.755768 0.768877 ] [ 0.768877 0.995394 0.755768 ] [ 0.731123 0.004606 0.255768 ] [ 0.495394 0.744232 0.231123 ] [ 0.231123 0.495394 0.744232 ] [ 0.504606 0.244232 0.268877 ] [ 0.004606 0.255768 0.731123 ] [ 0.268877 0.504606 0.244232 ] [ 0.255768 0.731123 0.004606 ] [ 0.244232 0.268877 0.504606 ] [ 0.744232 0.231123 0.495394 ] [ 0.284498 0.123071 0.01129 ] [ 0.01129 0.284498 0.123071 ] [ 0.123071 0.01129 0.284498 ] [ 0.376929 0.98871 0.784498 ] [ 0.51129 0.215502 0.876929 ] [ 0.876929 0.51129 0.215502 ] [ 0.48871 0.715502 0.623071 ] [ 0.98871 0.784498 0.376929 ] [ 0.623071 0.48871 0.715502 ] [ 0.784498 0.376929 0.98871 ] [ 0.715502 0.623071 0.48871 ] [ 0.215502 0.876929 0.51129 ] [ 0.715502 0.876929 0.98871 ] [ 0.98871 0.715502 0.876929 ] [ 0.876929 0.98871 0.715502 ] [ 0.623071 0.01129 0.215502 ] [ 0.48871 0.784498 0.123071 ] [ 0.123071 0.48871 0.784498 ] [ 0.51129 0.284498 0.376929 ] [ 0.01129 0.215502 0.623071 ] [ 0.376929 0.51129 0.284498 ] [ 0.215502 0.623071 0.01129 ] [ 0.284498 0.376929 0.51129 ] [ 0.784498 0.123071 0.48871 ] [ 0.482564 0.131042 0.260575 ] [ 0.260575 0.482564 0.131042 ] [ 0.131042 0.260575 0.482564 ] [ 0.368958 0.739425 0.982564 ] [ 0.760575 0.017436 0.868958 ] [ 0.868958 0.760575 0.017436 ] [ 0.239425 0.517436 0.631042 ] [ 0.739425 0.982564 0.368958 ] [ 0.631042 0.239425 0.517436 ] [ 0.982564 0.368958 0.739425 ] [ 0.517436 0.631042 0.239425 ] [ 0.017436 0.868958 0.760575 ] [ 0.517436 0.868958 0.739425 ] [ 0.739425 0.517436 0.868958 ] [ 0.868958 0.739425 0.517436 ] [ 0.631042 0.260575 0.017436 ] [ 0.239425 0.982564 0.131042 ] [ 0.131042 0.239425 0.982564 ] [ 0.760575 0.482564 0.368958 ] [ 0.260575 0.017436 0.631042 ] [ 0.368958 0.760575 0.482564 ] [ 0.017436 0.631042 0.260575 ] [ 0.482564 0.368958 0.760575 ] [ 0.982564 0.131042 0.239425 ] [ 0.263605 0.283134 0.10431 ] [ 0.10431 0.263605 0.283134 ] [ 0.283134 0.10431 0.263605 ] [ 0.216866 0.89569 0.763605 ] [ 0.60431 0.236395 0.716866 ] [ 0.716866 0.60431 0.236395 ] [ 0.39569 0.736395 0.783134 ] [ 0.89569 0.763605 0.216866 ] [ 0.783134 0.39569 0.736395 ] [ 0.763605 0.216866 0.89569 ] [ 0.736395 0.783134 0.39569 ] [ 0.236395 0.716866 0.60431 ] [ 0.736395 0.716866 0.89569 ] [ 0.89569 0.736395 0.716866 ] [ 0.716866 0.89569 0.736395 ] [ 0.783134 0.10431 0.236395 ] [ 0.39569 0.763605 0.283134 ] [ 0.283134 0.39569 0.763605 ] [ 0.60431 0.263605 0.216866 ] [ 0.10431 0.236395 0.783134 ] [ 0.216866 0.60431 0.263605 ] [ 0.236395 0.783134 0.10431 ] [ 0.263605 0.216866 0.60431 ] [ 0.763605 0.283134 0.39569 ] [ 0.23637 0.403879 0.29039 ] [ 0.29039 0.23637 0.403879 ] [ 0.403879 0.29039 0.23637 ] [ 0.096121 0.70961 0.73637 ] [ 0.79039 0.26363 0.596121 ] [ 0.596121 0.79039 0.26363 ] [ 0.20961 0.76363 0.903879 ] [ 0.70961 0.73637 0.096121 ] [ 0.903879 0.20961 0.76363 ] [ 0.73637 0.096121 0.70961 ] [ 0.76363 0.903879 0.20961 ] [ 0.26363 0.596121 0.79039 ] [ 0.76363 0.596121 0.70961 ] [ 0.70961 0.76363 0.596121 ] [ 0.596121 0.70961 0.76363 ] [ 0.903879 0.29039 0.26363 ] [ 0.20961 0.73637 0.403879 ] [ 0.403879 0.20961 0.73637 ] [ 0.79039 0.23637 0.096121 ] [ 0.29039 0.26363 0.903879 ] [ 0.096121 0.79039 0.23637 ] [ 0.26363 0.903879 0.29039 ] [ 0.23637 0.096121 0.79039 ] [ 0.73637 0.403879 0.20961 ] [ 0.347471 0.956326 0.988327 ] [ 0.988327 0.347471 0.956326 ] [ 0.956326 0.988327 0.347471 ] [ 0.543674 0.011673 0.847471 ] [ 0.488327 0.152529 0.043674 ] [ 0.043674 0.488327 0.152529 ] [ 0.511673 0.652529 0.456326 ] [ 0.011673 0.847471 0.543674 ] [ 0.456326 0.511673 0.652529 ] [ 0.847471 0.543674 0.011673 ] [ 0.652529 0.456326 0.511673 ] [ 0.152529 0.043674 0.488327 ] [ 0.652529 0.043674 0.011673 ] [ 0.011673 0.652529 0.043674 ] [ 0.043674 0.011673 0.652529 ] [ 0.456326 0.988327 0.152529 ] [ 0.511673 0.847471 0.956326 ] [ 0.956326 0.511673 0.847471 ] [ 0.488327 0.347471 0.543674 ] [ 0.988327 0.152529 0.456326 ] [ 0.543674 0.488327 0.347471 ] [ 0.152529 0.456326 0.988327 ] [ 0.347471 0.543674 0.488327 ] [ 0.847471 0.956326 0.511673 ] [ 0.151298 0.994545 0.970223 ] [ 0.970223 0.151298 0.994545 ] [ 0.994545 0.970223 0.151298 ] [ 0.505455 0.029777 0.651298 ] [ 0.470223 0.348702 0.005455 ] [ 0.005455 0.470223 0.348702 ] [ 0.529777 0.848702 0.494545 ] [ 0.029777 0.651298 0.505455 ] [ 0.494545 0.529777 0.848702 ] [ 0.651298 0.505455 0.029777 ] [ 0.848702 0.494545 0.529777 ] [ 0.348702 0.005455 0.470223 ] [ 0.848702 0.005455 0.029777 ] [ 0.029777 0.848702 0.005455 ] [ 0.005455 0.029777 0.848702 ] [ 0.494545 0.970223 0.348702 ] [ 0.529777 0.651298 0.994545 ] [ 0.994545 0.529777 0.651298 ] [ 0.470223 0.151298 0.505455 ] [ 0.970223 0.348702 0.494545 ] [ 0.505455 0.470223 0.151298 ] [ 0.348702 0.494545 0.970223 ] [ 0.151298 0.505455 0.470223 ] [ 0.651298 0.994545 0.529777 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 15.40889798 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.95029234469697 "source-unit" "eV" } }