{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0 ] [ 0.580834 0.490618 0.2554 ] [ 0.419166 0.490618 0.2446 ] [ 0.919166 0.009382 0.7446 ] [ 0.080834 0.009382 0.7554 ] [ 0.331765 0.511887 0.415526 ] [ 0.168235 0.011887 0.084474 ] [ 0.168235 0.988113 0.584474 ] [ 0.331765 0.488113 0.915526 ] [ 0.080834 0.990618 0.2554 ] [ 0.919166 0.990618 0.2446 ] [ 0.419166 0.509382 0.7446 ] [ 0.580834 0.509382 0.7554 ] [ 0.831765 0.011887 0.415526 ] [ 0.668235 0.511887 0.084474 ] [ 0.668235 0.488113 0.584474 ] [ 0.831765 0.988113 0.915526 ] [ 0.5 0.267441 0.25 ] [ 0 0.232559 0.75 ] [ 0.127347 0.693494 0.250388 ] [ 0.372653 0.193494 0.249612 ] [ 0.372653 0.806506 0.749612 ] [ 0.127347 0.306506 0.750388 ] [ 0.67623 0.598314 0.391017 ] [ 0.32377 0.598314 0.108983 ] [ 0.82377 0.901686 0.608983 ] [ 0.17623 0.901686 0.891017 ] [ 0.36197 0.795957 0.379968 ] [ 0.13803 0.295957 0.120032 ] [ 0.349427 0.267738 0.003514 ] [ 0.650573 0.267738 0.496486 ] [ 0.150573 0.232262 0.996486 ] [ 0.849427 0.232262 0.503514 ] [ 0.448896 0.668947 0.022802 ] [ 0.551104 0.668947 0.477198 ] [ 0.051104 0.831053 0.977198 ] [ 0.948896 0.831053 0.522802 ] [ 0.36197 0.204043 0.879968 ] [ 0.13803 0.704043 0.620032 ] [ 0 0.767441 0.25 ] [ 0.5 0.732559 0.75 ] [ 0.627347 0.193494 0.250388 ] [ 0.872653 0.693494 0.249612 ] [ 0.872653 0.306506 0.749612 ] [ 0.627347 0.806506 0.750388 ] [ 0.17623 0.098314 0.391017 ] [ 0.82377 0.098314 0.108983 ] [ 0.32377 0.401686 0.608983 ] [ 0.67623 0.401686 0.891017 ] [ 0.86197 0.295957 0.379968 ] [ 0.63803 0.795957 0.120032 ] [ 0.849427 0.767738 0.003514 ] [ 0.150573 0.767738 0.496486 ] [ 0.650573 0.732262 0.996486 ] [ 0.349427 0.732262 0.503514 ] [ 0.948896 0.168947 0.022802 ] [ 0.051104 0.168947 0.477198 ] [ 0.551104 0.331053 0.977198 ] [ 0.448896 0.331053 0.522802 ] [ 0.86197 0.704043 0.879968 ] [ 0.63803 0.204043 0.620032 ] ] } "species" { "source-value" [ "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 20.8356018984 "source-unit" "angstrom" } "b" { "source-value" 4.30961804844 "source-unit" "angstrom" } "c" { "source-value" 19.6779165094 "source-unit" "angstrom" } "beta" { "source-value" 140.144439972 "source-unit" "degree" } }