{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.012709 0.25 0.5 ] [ 0.987291 0.75 0 ] [ 0.987291 0.75 0.5 ] [ 0.012709 0.25 0 ] [ 0.607915 0.944077 0.75 ] [ 0.607915 0.555923 0.25 ] [ 0.392085 0.444077 0.75 ] [ 0.392085 0.055923 0.25 ] [ 0.113529 0.988084 0.383382 ] [ 0.113529 0.511916 0.616618 ] [ 0.886471 0.488084 0.116618 ] [ 0.886471 0.011916 0.883382 ] [ 0.886471 0.011916 0.616618 ] [ 0.886471 0.488084 0.383382 ] [ 0.113529 0.511916 0.883382 ] [ 0.113529 0.988084 0.116618 ] [ 0.101985 0.208084 0.25 ] [ 0.101985 0.291916 0.75 ] [ 0.898015 0.708084 0.25 ] [ 0.898015 0.791916 0.75 ] [ 0.469651 0.691897 0.114815 ] [ 0.469651 0.808103 0.885185 ] [ 0.530349 0.191897 0.385185 ] [ 0.530349 0.308103 0.614815 ] [ 0.530349 0.308103 0.885185 ] [ 0.530349 0.191897 0.114815 ] [ 0.469651 0.808103 0.614815 ] [ 0.469651 0.691897 0.385185 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.80271475 "source-unit" "angstrom" } "b" { "source-value" 9.51720106 "source-unit" "angstrom" } "c" { "source-value" 11.45778827 "source-unit" "angstrom" } }