{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.191564 0.691564 0.808436 ] [ 0.808436 0.191564 0.308436 ] [ 0.691564 0.308436 0.308436 ] [ 0.691564 0.191564 0.191564 ] [ 0.308436 0.691564 0.691564 ] [ 0.308436 0.808436 0.808436 ] [ 0.191564 0.808436 0.691564 ] [ 0.808436 0.308436 0.191564 ] [ 0.191564 0.191564 0.308436 ] [ 0.808436 0.691564 0.808436 ] [ 0.691564 0.808436 0.808436 ] [ 0.691564 0.691564 0.691564 ] [ 0.308436 0.191564 0.191564 ] [ 0.308436 0.308436 0.308436 ] [ 0.191564 0.308436 0.191564 ] [ 0.808436 0.808436 0.691564 ] [ 0.691564 0.691564 0.308436 ] [ 0.308436 0.191564 0.808436 ] [ 0.191564 0.308436 0.808436 ] [ 0.191564 0.191564 0.691564 ] [ 0.808436 0.691564 0.191564 ] [ 0.808436 0.808436 0.308436 ] [ 0.691564 0.808436 0.191564 ] [ 0.308436 0.308436 0.691564 ] [ 0.691564 0.191564 0.808436 ] [ 0.308436 0.691564 0.308436 ] [ 0.191564 0.808436 0.308436 ] [ 0.191564 0.691564 0.191564 ] [ 0.808436 0.191564 0.691564 ] [ 0.808436 0.308436 0.808436 ] [ 0.691564 0.308436 0.691564 ] [ 0.308436 0.808436 0.191564 ] [ 0.25 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.25 ] [ 0.75 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0 0.7575 0 ] [ 0 0 0.2425 ] [ 0 0 0.7575 ] [ 0.7575 0 0 ] [ 0.2425 0 0 ] [ 0 0.2425 0 ] [ 0 0.2575 0.5 ] [ 0 0.5 0.7425 ] [ 0 0.5 0.2575 ] [ 0.7575 0.5 0.5 ] [ 0.2425 0.5 0.5 ] [ 0 0.7425 0.5 ] [ 0.5 0.7575 0.5 ] [ 0.5 0 0.7425 ] [ 0.5 0 0.2575 ] [ 0.2575 0 0.5 ] [ 0.7425 0 0.5 ] [ 0.5 0.2425 0.5 ] [ 0.5 0.2575 0 ] [ 0.5 0.5 0.2425 ] [ 0.5 0.5 0.7575 ] [ 0.2575 0.5 0 ] [ 0.7425 0.5 0 ] [ 0.5 0.7425 0 ] ] } "species" { "source-value" [ "Sn" "Sn" "Sn" "Sn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "fcc" ] } "a" { "source-value" 10.198057934 "source-unit" "angstrom" } }