{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-42_1m" } "basis-atom-coordinates" { "source-value" [ [ 0.835567 0.664433 0.514552 ] [ 0.335567 0.835567 0.485448 ] [ 0.664433 0.164433 0.485448 ] [ 0.164433 0.335567 0.514552 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.647319 0.852681 0.961393 ] [ 0.147319 0.647319 0.038607 ] [ 0.852681 0.352681 0.038607 ] [ 0.352681 0.147319 0.961393 ] [ 0.164471 0.086774 0.819804 ] [ 0.835529 0.913226 0.819804 ] [ 0.913226 0.164471 0.180196 ] [ 0.086774 0.835529 0.180196 ] [ 0.664471 0.413226 0.180196 ] [ 0.586774 0.664471 0.819804 ] [ 0.413226 0.335529 0.819804 ] [ 0.335529 0.586774 0.180196 ] [ 0.5 0 0.833323 ] [ 0 0.5 0.166677 ] [ 0.359854 0.140146 0.281941 ] [ 0.859854 0.359854 0.718059 ] [ 0.140146 0.640146 0.718059 ] [ 0.640146 0.859854 0.281941 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Be" "Be" "Si" "Si" "Si" "Si" "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" 7.48500862 "source-unit" "angstrom" } "c" { "source-value" 5.04397925 "source-unit" "angstrom" } }