{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-42_1m" } "basis-atom-coordinates" { "source-value" [ [ 0.653109 0.846891 0.984069 ] [ 0.346891 0.153109 0.984069 ] [ 0.153109 0.653109 0.015931 ] [ 0.846891 0.346891 0.015931 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.852967 0.647033 0.593583 ] [ 0.147033 0.352967 0.593583 ] [ 0.647033 0.147033 0.406417 ] [ 0.352967 0.852967 0.406417 ] [ 0.080382 0.183026 0.758096 ] [ 0.919618 0.816974 0.758096 ] [ 0.683026 0.580382 0.758096 ] [ 0.316974 0.419618 0.758096 ] [ 0.851853 0.648147 0.26305 ] [ 0.148147 0.351853 0.26305 ] [ 0.5 0 0.310423 ] [ 0 0.5 0.689577 ] [ 0.351853 0.851853 0.73695 ] [ 0.648147 0.148147 0.73695 ] [ 0.816974 0.080382 0.241904 ] [ 0.183026 0.919618 0.241904 ] [ 0.419618 0.683026 0.241904 ] [ 0.580382 0.316974 0.241904 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mg" "Mg" "Si" "Si" "Si" "Si" "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" 7.8299541 "source-unit" "angstrom" } "c" { "source-value" 4.87087203 "source-unit" "angstrom" } }