{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.320547 0.820547 0.5 ] [ 0.820547 0.679453 0.5 ] [ 0.179453 0.320547 0.5 ] [ 0.679453 0.179453 0.5 ] [ 0.133135 0.633135 0 ] [ 0.633135 0.866865 0 ] [ 0.366865 0.133135 0 ] [ 0.866865 0.366865 0 ] [ 0.29176 0.79176 0 ] [ 0.79176 0.70824 0 ] [ 0.20824 0.29176 0 ] [ 0.70824 0.20824 0 ] [ 0.555382 0.726357 0.257404 ] [ 0.444618 0.273643 0.257404 ] [ 0.273643 0.555382 0.257404 ] [ 0.726357 0.444618 0.257404 ] [ 0.226357 0.055382 0.742596 ] [ 0.055382 0.773643 0.742596 ] [ 0.5 0 0.778163 ] [ 0 0.5 0.778163 ] [ 0 0.5 0.221837 ] [ 0.5 0 0.221837 ] [ 0.226357 0.055382 0.257404 ] [ 0.055382 0.773643 0.257404 ] [ 0.944618 0.226357 0.257404 ] [ 0.773643 0.944618 0.257404 ] [ 0.273643 0.555382 0.742596 ] [ 0.726357 0.444618 0.742596 ] [ 0.555382 0.726357 0.742596 ] [ 0.444618 0.273643 0.742596 ] [ 0.773643 0.944618 0.742596 ] [ 0.944618 0.226357 0.742596 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "In" "In" "F" "F" "F" "F" "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" 9.73056016 "source-unit" "angstrom" } "c" { "source-value" 5.72380232 "source-unit" "angstrom" } }