{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.818271 0.75 0.941822 ] [ 0 0.068271 0.691822 ] [ 0.5 0.931729 0.191822 ] [ 0.818271 0.25 0.058178 ] [ 0.681729 0.75 0.558178 ] [ 0.681729 0.25 0.441822 ] [ 0 0.568271 0.308178 ] [ 0.5 0.431729 0.808178 ] [ 0.318271 0.25 0.441822 ] [ 0.5 0.568271 0.191822 ] [ 0 0.431729 0.691822 ] [ 0.318271 0.75 0.558178 ] [ 0.181729 0.25 0.058178 ] [ 0.181729 0.75 0.941822 ] [ 0.5 0.068271 0.808178 ] [ 0 0.931729 0.308178 ] [ 0.5 0.25 0.343885 ] [ 0 0.25 0.593885 ] [ 0 0.25 0.156115 ] [ 0.5 0.25 0.906115 ] [ 0 0.75 0.843885 ] [ 0.5 0.75 0.093885 ] [ 0.5 0.75 0.656115 ] [ 0 0.75 0.406115 ] ] } "species" { "source-value" [ "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.91009145927 "source-unit" "angstrom" } "c" { "source-value" 9.75336972868 "source-unit" "angstrom" } }