{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.535432 0.25 0.641659 ] [ 0.98561 0.25 0.894596 ] [ 0.464568 0.75 0.358341 ] [ 0.01439 0.75 0.105404 ] [ 0.79096 0.75 0.759185 ] [ 0.20904 0.25 0.240815 ] [ 0.5 0 0 ] [ 0.692161 0.25 0.281164 ] [ 0.307839 0.75 0.718836 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.787781 0.438071 0.394562 ] [ 0.866244 0.040138 0.650907 ] [ 0.262044 0.456529 0.050839 ] [ 0.133756 0.959862 0.349093 ] [ 0.212219 0.938071 0.605438 ] [ 0.526148 0.25 0.941863 ] [ 0.581775 0.439646 0.174267 ] [ 0.079397 0.25 0.498277 ] [ 0.737956 0.956529 0.949161 ] [ 0.480201 0.25 0.378956 ] [ 0.262044 0.043471 0.050839 ] [ 0.418225 0.560354 0.825733 ] [ 0.418225 0.939646 0.825733 ] [ 0.473852 0.75 0.058137 ] [ 0.787781 0.061929 0.394562 ] [ 0.895875 0.25 0.178235 ] [ 0.104125 0.75 0.821765 ] [ 0.866244 0.459862 0.650907 ] [ 0.519799 0.75 0.621044 ] [ 0.133756 0.540138 0.349093 ] [ 0.212219 0.561929 0.605438 ] [ 0.581775 0.060354 0.174267 ] [ 0.920603 0.75 0.501723 ] [ 0.737956 0.543471 0.949161 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Na" "Na" "Al" "Al" "Al" "Al" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.04790108517 "source-unit" "angstrom" } "b" { "source-value" 7.08574604 "source-unit" "angstrom" } "c" { "source-value" 9.81030681432 "source-unit" "angstrom" } "beta" { "source-value" 90.173654838 "source-unit" "degree" } }