{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F-43m" } "basis-atom-coordinates" { "source-value" [ [ 0.104729 0.104729 0.104729 ] [ 0 0.291081 0 ] [ 0 0 0.291081 ] [ 0.103924 0.896076 0.103924 ] [ 0.291081 0 0 ] [ 0.708919 0 0 ] [ 0 0 0.708919 ] [ 0.896076 0.103924 0.103924 ] [ 0.895271 0.104729 0.895271 ] [ 0.104729 0.895271 0.895271 ] [ 0 0.708919 0 ] [ 0.895271 0.895271 0.104729 ] [ 0.896076 0.896076 0.896076 ] [ 0.103924 0.103924 0.896076 ] [ 0.104729 0.604729 0.604729 ] [ 0 0.791081 0.5 ] [ 0 0.5 0.791081 ] [ 0.103924 0.396076 0.603924 ] [ 0.291081 0.5 0.5 ] [ 0.708919 0.5 0.5 ] [ 0 0.5 0.208919 ] [ 0.896076 0.603924 0.603924 ] [ 0.895271 0.604729 0.395271 ] [ 0.104729 0.395271 0.395271 ] [ 0 0.208919 0.5 ] [ 0.895271 0.395271 0.604729 ] [ 0.896076 0.396076 0.396076 ] [ 0.103924 0.603924 0.396076 ] [ 0.604729 0.104729 0.604729 ] [ 0.5 0.291081 0.5 ] [ 0.5 0 0.791081 ] [ 0.603924 0.896076 0.603924 ] [ 0.791081 0 0.5 ] [ 0.208919 0 0.5 ] [ 0.5 0 0.208919 ] [ 0.396076 0.103924 0.603924 ] [ 0.395271 0.104729 0.395271 ] [ 0.604729 0.895271 0.395271 ] [ 0.5 0.708919 0.5 ] [ 0.395271 0.895271 0.604729 ] [ 0.396076 0.896076 0.396076 ] [ 0.603924 0.103924 0.396076 ] [ 0.604729 0.604729 0.104729 ] [ 0.5 0.791081 0 ] [ 0.5 0.5 0.291081 ] [ 0.603924 0.396076 0.103924 ] [ 0.791081 0.5 0 ] [ 0.208919 0.5 0 ] [ 0.5 0.5 0.708919 ] [ 0.396076 0.603924 0.103924 ] [ 0.395271 0.604729 0.895271 ] [ 0.604729 0.395271 0.895271 ] [ 0.5 0.208919 0 ] [ 0.395271 0.395271 0.104729 ] [ 0.396076 0.396076 0.896076 ] [ 0.603924 0.603924 0.896076 ] [ 0.491637 0.75 0.75 ] [ 0.25 0.508363 0.75 ] [ 0.25 0.991637 0.75 ] [ 0.008363 0.75 0.75 ] [ 0.829246 0.329246 0.170754 ] [ 0.25 0.75 0.991637 ] [ 0.670754 0.170754 0.170754 ] [ 0.670754 0.329246 0.329246 ] [ 0.829246 0.170754 0.329246 ] [ 0.25 0.75 0.508363 ] [ 0.491637 0.25 0.25 ] [ 0.25 0.008363 0.25 ] [ 0.25 0.491637 0.25 ] [ 0.008363 0.25 0.25 ] [ 0.829246 0.829246 0.670754 ] [ 0.25 0.25 0.491637 ] [ 0.670754 0.670754 0.670754 ] [ 0.670754 0.829246 0.829246 ] [ 0.829246 0.670754 0.829246 ] [ 0.25 0.25 0.008363 ] [ 0.991637 0.75 0.25 ] [ 0.75 0.508363 0.25 ] [ 0.75 0.991637 0.25 ] [ 0.508363 0.75 0.25 ] [ 0.329246 0.329246 0.670754 ] [ 0.75 0.75 0.491637 ] [ 0.170754 0.170754 0.670754 ] [ 0.170754 0.329246 0.829246 ] [ 0.329246 0.170754 0.829246 ] [ 0.75 0.75 0.008363 ] [ 0.991637 0.25 0.75 ] [ 0.75 0.008363 0.75 ] [ 0.75 0.491637 0.75 ] [ 0.508363 0.25 0.75 ] [ 0.329246 0.829246 0.170754 ] [ 0.75 0.25 0.991637 ] [ 0.170754 0.670754 0.170754 ] [ 0.170754 0.829246 0.329246 ] [ 0.329246 0.670754 0.329246 ] [ 0.75 0.25 0.508363 ] [ 0.17876 0.67876 0.82124 ] [ 0.32124 0.67876 0.67876 ] [ 0.17876 0.82124 0.67876 ] [ 0 0 0 ] [ 0.32124 0.82124 0.82124 ] [ 0 0 0.5 ] [ 0.17876 0.17876 0.32124 ] [ 0.32124 0.17876 0.17876 ] [ 0.17876 0.32124 0.17876 ] [ 0 0.5 0.5 ] [ 0.32124 0.32124 0.32124 ] [ 0 0.5 0 ] [ 0.67876 0.67876 0.32124 ] [ 0.82124 0.67876 0.17876 ] [ 0.67876 0.82124 0.17876 ] [ 0.5 0 0.5 ] [ 0.82124 0.82124 0.32124 ] [ 0.5 0 0 ] [ 0.67876 0.17876 0.82124 ] [ 0.82124 0.17876 0.67876 ] [ 0.67876 0.32124 0.67876 ] [ 0.5 0.5 0 ] [ 0.82124 0.32124 0.82124 ] [ 0.5 0.5 0.5 ] [ 0 0 0.851311 ] [ 0 0 0.148689 ] [ 0.148689 0 0 ] [ 0 0.851311 0 ] [ 0.851311 0 0 ] [ 0 0.148689 0 ] [ 0 0.5 0.351311 ] [ 0 0.5 0.648689 ] [ 0.148689 0.5 0.5 ] [ 0 0.351311 0.5 ] [ 0.851311 0.5 0.5 ] [ 0 0.648689 0.5 ] [ 0.5 0 0.351311 ] [ 0.5 0 0.648689 ] [ 0.648689 0 0.5 ] [ 0.5 0.851311 0.5 ] [ 0.351311 0 0.5 ] [ 0.5 0.148689 0.5 ] [ 0.5 0.5 0.851311 ] [ 0.5 0.5 0.148689 ] [ 0.648689 0.5 0 ] [ 0.5 0.351311 0 ] [ 0.351311 0.5 0 ] [ 0.5 0.648689 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.6541148657 "source-unit" "angstrom" } }