{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.300733 0.800733 0.5 ] [ 0.800733 0.699267 0.5 ] [ 0.699267 0.199267 0.5 ] [ 0.199267 0.300733 0.5 ] [ 0.050229 0.767984 0 ] [ 0.267984 0.550229 0 ] [ 0.767984 0.949771 0 ] [ 0.449771 0.267984 0 ] [ 0.949771 0.232016 0 ] [ 0.550229 0.732016 0 ] [ 0.232016 0.050229 0 ] [ 0.732016 0.449771 0 ] [ 0 0.5 0.5 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.504267 0.161464 0.5 ] [ 0.212253 0.712253 0 ] [ 0.115911 0.114078 0.5 ] [ 0.615911 0.385922 0.5 ] [ 0.338536 0.995733 0.5 ] [ 0.161464 0.495733 0.5 ] [ 0.885922 0.115911 0.5 ] [ 0.495733 0.838536 0.5 ] [ 0.995733 0.661464 0.5 ] [ 0.287747 0.212253 0 ] [ 0.787747 0.287747 0 ] [ 0.838536 0.504267 0.5 ] [ 0.614078 0.615911 0.5 ] [ 0.384089 0.614078 0.5 ] [ 0.385922 0.384089 0.5 ] [ 0.114078 0.884089 0.5 ] [ 0.712253 0.787747 0 ] [ 0.884089 0.885922 0.5 ] [ 0.004267 0.338536 0.5 ] [ 0.661464 0.004267 0.5 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Au" "Au" "Au" "Au" "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" 12.56700254 "source-unit" "angstrom" } "c" { "source-value" 3.62009769 "source-unit" "angstrom" } }