{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.820081 0.679919 0.140015 ] [ 0.320081 0.820081 0.140015 ] [ 0.679919 0.179919 0.140015 ] [ 0.679919 0.179919 0.859985 ] [ 0.179919 0.320081 0.140015 ] [ 0.179919 0.320081 0.859985 ] [ 0.820081 0.679919 0.859985 ] [ 0.320081 0.820081 0.859985 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.320081 0.179919 0.640015 ] [ 0.820081 0.320081 0.640015 ] [ 0.179919 0.679919 0.640015 ] [ 0.179919 0.679919 0.359985 ] [ 0.679919 0.820081 0.640015 ] [ 0.679919 0.820081 0.359985 ] [ 0.320081 0.179919 0.359985 ] [ 0.820081 0.320081 0.359985 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.887318 0.387318 0 ] [ 0.387318 0.112682 0 ] [ 0.612682 0.887318 0 ] [ 0.112682 0.612682 0 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.387318 0.887318 0.5 ] [ 0.887318 0.612682 0.5 ] [ 0.112682 0.387318 0.5 ] [ 0.612682 0.112682 0.5 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.64314057 "source-unit" "angstrom" } "c" { "source-value" 14.78617158 "source-unit" "angstrom" } }