{ "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 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.107932 0.892068 0.392068 ] [ 0.107932 0.607932 0.892068 ] [ 0.392068 0.107932 0.892068 ] [ 0.392068 0.392068 0.392068 ] [ 0.607932 0.607932 0.607932 ] [ 0.607932 0.892068 0.107932 ] [ 0.892068 0.107932 0.607932 ] [ 0.892068 0.392068 0.107932 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.056408 0.722493 0.42049 ] [ 0.056408 0.777507 0.92049 ] [ 0.07951 0.943592 0.222493 ] [ 0.07951 0.556408 0.722493 ] [ 0.222493 0.07951 0.943592 ] [ 0.222493 0.42049 0.443592 ] [ 0.277507 0.57951 0.943592 ] [ 0.277507 0.92049 0.443592 ] [ 0.42049 0.056408 0.722493 ] [ 0.42049 0.443592 0.222493 ] [ 0.443592 0.277507 0.92049 ] [ 0.443592 0.222493 0.42049 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0.556408 0.722493 0.07951 ] [ 0.556408 0.777507 0.57951 ] [ 0.57951 0.556408 0.777507 ] [ 0.57951 0.943592 0.277507 ] [ 0.722493 0.07951 0.556408 ] [ 0.722493 0.42049 0.056408 ] [ 0.777507 0.57951 0.556408 ] [ 0.777507 0.92049 0.056408 ] [ 0.92049 0.056408 0.777507 ] [ 0.92049 0.443592 0.277507 ] [ 0.943592 0.222493 0.07951 ] [ 0.943592 0.277507 0.57951 ] ] } "species" { "source-value" [ "Hf" "Hf" "Hf" "Hf" "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" 8.46940547 "source-unit" "angstrom" } }