{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.39852 0.10148 0.89852 ] [ 0.10148 0.89852 0.39852 ] [ 0.89852 0.39852 0.10148 ] [ 0.60148 0.60148 0.60148 ] [ 0.60148 0.89852 0.10148 ] [ 0.89852 0.10148 0.60148 ] [ 0.10148 0.60148 0.89852 ] [ 0.39852 0.39852 0.39852 ] [ 0.761605 0.570628 0.556014 ] [ 0.261605 0.929372 0.443986 ] [ 0.238395 0.070628 0.943986 ] [ 0.929372 0.443986 0.261605 ] [ 0.943986 0.238395 0.070628 ] [ 0.443986 0.261605 0.929372 ] [ 0.570628 0.556014 0.761605 ] [ 0.556014 0.761605 0.570628 ] [ 0.070628 0.943986 0.238395 ] [ 0.429372 0.056014 0.738395 ] [ 0.056014 0.738395 0.429372 ] [ 0.738395 0.429372 0.056014 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.261605 0.570628 0.943986 ] [ 0.943986 0.261605 0.570628 ] [ 0.570628 0.943986 0.261605 ] [ 0.929372 0.056014 0.761605 ] [ 0.443986 0.238395 0.429372 ] [ 0.429372 0.443986 0.238395 ] [ 0.556014 0.738395 0.070628 ] [ 0.056014 0.761605 0.929372 ] [ 0.070628 0.556014 0.738395 ] [ 0.761605 0.929372 0.056014 ] [ 0.738395 0.070628 0.556014 ] [ 0.238395 0.429372 0.443986 ] ] } "species" { "source-value" [ "Th" "Th" "Th" "Th" "P" "P" "P" "P" "P" "P" "P" "P" "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" 9.02677846 "source-unit" "angstrom" } }