{ "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" [ [ 0.136261 0.465257 0.25 ] [ 0.622318 0.25 0 ] [ 0.377682 0.75 0 ] [ 0.622318 0.25 0.5 ] [ 0.136261 0.034743 0.75 ] [ 0.863739 0.965257 0.25 ] [ 0.863739 0.534743 0.75 ] [ 0.377682 0.75 0.5 ] [ 0.875352 0.75 0.5 ] [ 0.124648 0.25 0 ] [ 0.875352 0.75 0 ] [ 0.124648 0.25 0.5 ] [ 0.516859 0.823139 0.75 ] [ 0.483141 0.323139 0.75 ] [ 0.516859 0.676861 0.25 ] [ 0.483141 0.176861 0.25 ] [ 0.033949 0.730874 0.381618 ] [ 0.966051 0.269126 0.618382 ] [ 0.284137 0.07672 0.967833 ] [ 0.966051 0.230874 0.118382 ] [ 0.715863 0.57672 0.967833 ] [ 0.715863 0.92328 0.032167 ] [ 0.033949 0.769126 0.618382 ] [ 0.966051 0.230874 0.381618 ] [ 0.715863 0.92328 0.467833 ] [ 0.966051 0.269126 0.881618 ] [ 0.284137 0.42328 0.032167 ] [ 0.715863 0.57672 0.532167 ] [ 0.284137 0.42328 0.467833 ] [ 0.033949 0.730874 0.118382 ] [ 0.284137 0.07672 0.532167 ] [ 0.033949 0.769126 0.881618 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Cr" "Cr" "Cr" "Cr" "Cl" "Cl" "Cl" "Cl" "O" "O" "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" 6.61654272 "source-unit" "angstrom" } "b" { "source-value" 7.56652448 "source-unit" "angstrom" } "c" { "source-value" 11.58551524 "source-unit" "angstrom" } }