{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.32221 0.983468 ] [ 0 0.67779 0.016532 ] [ 0.5 0.838583 0.930719 ] [ 0.5 0.82221 0.516532 ] [ 0 0.338583 0.569281 ] [ 0 0.661417 0.430719 ] [ 0.5 0.161417 0.069281 ] [ 0.5 0.17779 0.483468 ] [ 0 0.967164 0.625377 ] [ 0.5 0.932952 0.345878 ] [ 0 0.952407 0.116344 ] [ 0 0.432952 0.154122 ] [ 0 0.032836 0.374623 ] [ 0 0.047593 0.883656 ] [ 0 0.567048 0.845878 ] [ 0.5 0.182042 0.895544 ] [ 0.5 0.817958 0.104456 ] [ 0.5 0.067048 0.654122 ] [ 0.5 0.452407 0.383656 ] [ 0.5 0.547593 0.616344 ] [ 0.5 0.532836 0.125377 ] [ 0 0.682042 0.604456 ] [ 0 0.317958 0.395544 ] [ 0.5 0.467164 0.874623 ] [ 0 0.193629 0.180884 ] [ 0.750861 0.014185 0.766618 ] [ 0.253462 0.185698 0.306197 ] [ 0.246538 0.685698 0.193803 ] [ 0.249139 0.014185 0.766618 ] [ 0.750861 0.985815 0.233382 ] [ 0.5 0.693629 0.319116 ] [ 0.249139 0.985815 0.233382 ] [ 0.746538 0.185698 0.306197 ] [ 0.5 0.23137 0.212769 ] [ 0.253462 0.814302 0.693803 ] [ 0.5 0.76863 0.787231 ] [ 0.250861 0.514185 0.733382 ] [ 0.250861 0.485815 0.266618 ] [ 0 0.26863 0.712769 ] [ 0.5 0.306371 0.680884 ] [ 0 0.73137 0.287231 ] [ 0.246538 0.314302 0.806197 ] [ 0.746538 0.814302 0.693803 ] [ 0 0.806371 0.819116 ] [ 0.749139 0.485815 0.266618 ] [ 0.753462 0.685698 0.193803 ] [ 0.749139 0.514185 0.733382 ] [ 0.753462 0.314302 0.806197 ] [ 0.250474 0.085565 0.589184 ] [ 0 0.913578 0.278775 ] [ 0 0.139365 0.097213 ] [ 0.249853 0.59379 0.553477 ] [ 0.749853 0.90621 0.053477 ] [ 0 0.086422 0.721225 ] [ 0.5 0.758736 0.237165 ] [ 0.5 0.586422 0.778775 ] [ 0.750474 0.414435 0.089184 ] [ 0.249526 0.585565 0.910816 ] [ 0.5 0.661983 0.049585 ] [ 0.5 0.360635 0.597213 ] [ 0 0.258736 0.262835 ] [ 0 0.741264 0.737165 ] [ 0 0.860635 0.902787 ] [ 0.749526 0.914435 0.410816 ] [ 0.249526 0.414435 0.089184 ] [ 0.249853 0.40621 0.446523 ] [ 0.5 0.13496 0.358205 ] [ 0.749526 0.085565 0.589184 ] [ 0.250147 0.90621 0.053477 ] [ 0.5 0.944711 0.812387 ] [ 0.750147 0.40621 0.446523 ] [ 0 0.161983 0.450415 ] [ 0.750474 0.585565 0.910816 ] [ 0.5 0.86504 0.641795 ] [ 0 0.63496 0.141795 ] [ 0.750147 0.59379 0.553477 ] [ 0.250147 0.09379 0.946523 ] [ 0.5 0.055289 0.187613 ] [ 0.749853 0.09379 0.946523 ] [ 0.5 0.241264 0.762835 ] [ 0.5 0.413578 0.221225 ] [ 0 0.838017 0.549585 ] [ 0.250474 0.914435 0.410816 ] [ 0 0.444711 0.687613 ] [ 0.5 0.639365 0.402787 ] [ 0 0.36504 0.858205 ] [ 0.5 0.338017 0.950415 ] [ 0 0.555289 0.312387 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.15820378 "source-unit" "angstrom" } "b" { "source-value" 12.79682675 "source-unit" "angstrom" } "c" { "source-value" 26.64498167 "source-unit" "angstrom" } }