{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.272996 0.158093 0.5 ] [ 0.841907 0.272996 0.5 ] [ 0.158093 0.727004 0.5 ] [ 0.272996 0.841907 0.5 ] [ 0.727004 0.158093 0.5 ] [ 0.727004 0.841907 0.5 ] [ 0.158093 0.272996 0.5 ] [ 0.841907 0.727004 0.5 ] [ 0.12084 0 0 ] [ 0 0.12084 0 ] [ 0 0.87916 0 ] [ 0.87916 0 0 ] [ 0.219926 0 0.5 ] [ 0 0.219926 0.5 ] [ 0 0.780074 0.5 ] [ 0.780074 0 0.5 ] [ 0.772996 0.658093 0 ] [ 0.341907 0.772996 0 ] [ 0.658093 0.227004 0 ] [ 0.772996 0.341907 0 ] [ 0.227004 0.658093 0 ] [ 0.227004 0.341907 0 ] [ 0.658093 0.772996 0 ] [ 0.341907 0.227004 0 ] [ 0.62084 0.5 0.5 ] [ 0.5 0.62084 0.5 ] [ 0.5 0.37916 0.5 ] [ 0.37916 0.5 0.5 ] [ 0.719926 0.5 0 ] [ 0.5 0.719926 0 ] [ 0.5 0.280074 0 ] [ 0.280074 0.5 0 ] [ 0.191643 0.191643 0.5 ] [ 0.808357 0.191643 0.5 ] [ 0.191643 0.808357 0.5 ] [ 0.808357 0.808357 0.5 ] [ 0.815229 0.684771 0.75 ] [ 0.815229 0.315229 0.25 ] [ 0.184771 0.684771 0.25 ] [ 0.684771 0.815229 0.25 ] [ 0.684771 0.815229 0.75 ] [ 0.184771 0.684771 0.75 ] [ 0.815229 0.315229 0.75 ] [ 0.815229 0.684771 0.25 ] [ 0.270176 0.071266 0.5 ] [ 0.928734 0.270176 0.5 ] [ 0.071266 0.729824 0.5 ] [ 0.270176 0.928734 0.5 ] [ 0.729824 0.071266 0.5 ] [ 0.729824 0.928734 0.5 ] [ 0.071266 0.270176 0.5 ] [ 0.928734 0.729824 0.5 ] [ 0.170427 0 0.750711 ] [ 0 0.170427 0.750711 ] [ 0 0.829573 0.750711 ] [ 0.170427 0 0.249289 ] [ 0.829573 0 0.249289 ] [ 0.829573 0 0.750711 ] [ 0 0.170427 0.249289 ] [ 0 0.829573 0.249289 ] [ 0.071406 0.071406 0 ] [ 0.928594 0.071406 0 ] [ 0.071406 0.928594 0 ] [ 0.928594 0.928594 0 ] [ 0.691643 0.691643 0 ] [ 0.308357 0.691643 0 ] [ 0.691643 0.308357 0 ] [ 0.308357 0.308357 0 ] [ 0.315229 0.184771 0.25 ] [ 0.315229 0.815229 0.75 ] [ 0.684771 0.184771 0.75 ] [ 0.184771 0.315229 0.75 ] [ 0.184771 0.315229 0.25 ] [ 0.684771 0.184771 0.25 ] [ 0.315229 0.815229 0.25 ] [ 0.315229 0.184771 0.75 ] [ 0.770176 0.571266 0 ] [ 0.428734 0.770176 0 ] [ 0.571266 0.229824 0 ] [ 0.770176 0.428734 0 ] [ 0.229824 0.571266 0 ] [ 0.229824 0.428734 0 ] [ 0.571266 0.770176 0 ] [ 0.428734 0.229824 0 ] [ 0.670427 0.5 0.250711 ] [ 0.5 0.670427 0.250711 ] [ 0.5 0.329573 0.250711 ] [ 0.670427 0.5 0.749289 ] [ 0.329573 0.5 0.749289 ] [ 0.329573 0.5 0.250711 ] [ 0.5 0.670427 0.749289 ] [ 0.5 0.329573 0.749289 ] [ 0.571406 0.571406 0.5 ] [ 0.428594 0.571406 0.5 ] [ 0.571406 0.428594 0.5 ] [ 0.428594 0.428594 0.5 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" "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" 18.64912121 "source-unit" "angstrom" } "c" { "source-value" 5.29665487 "source-unit" "angstrom" } }