{ "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" [ [ 0.157438 0.25 0.295299 ] [ 0.842562 0.75 0.704701 ] [ 0.355827 0.25 0.958095 ] [ 0.587791 0.064722 0.828753 ] [ 0.912629 0.369343 0.652355 ] [ 0.644173 0.75 0.041905 ] [ 0.412209 0.564722 0.171247 ] [ 0.087371 0.630657 0.347645 ] [ 0.912629 0.130657 0.652355 ] [ 0.587791 0.435278 0.828753 ] [ 0.412209 0.935278 0.171247 ] [ 0.087371 0.869343 0.347645 ] [ 0.562019 0.863479 0.089643 ] [ 0.262558 0.861729 0.24828 ] [ 0.986692 0.25 0.616441 ] [ 0.262558 0.638271 0.24828 ] [ 0.737442 0.361729 0.75172 ] [ 0.437981 0.363479 0.910357 ] [ 0.737442 0.138271 0.75172 ] [ 0.437981 0.136521 0.910357 ] [ 0.013308 0.75 0.383559 ] [ 0.562019 0.636521 0.089643 ] [ 0.372999 0.384149 0.414408 ] [ 0.627001 0.615851 0.585592 ] [ 0.056146 0.883836 0.825618 ] [ 0.943854 0.383836 0.174382 ] [ 0.372999 0.115851 0.414408 ] [ 0.943854 0.116164 0.174382 ] [ 0.056146 0.616164 0.825618 ] [ 0.627001 0.884149 0.585592 ] ] } "species" { "source-value" [ "Au" "Au" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.65395565153 "source-unit" "angstrom" } "b" { "source-value" 12.26711432 "source-unit" "angstrom" } "c" { "source-value" 10.8311728658 "source-unit" "angstrom" } "beta" { "source-value" 98.5779562479 "source-unit" "degree" } }