{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0.692836 0.5 ] [ 0 0.307164 0.5 ] [ 0.5 0.192836 0.5 ] [ 0.5 0.807164 0.5 ] [ 0 0.701363 0 ] [ 0 0.298637 0 ] [ 0.189429 0.855046 0.5 ] [ 0.810571 0.144954 0.5 ] [ 0.189429 0.144954 0.5 ] [ 0.810571 0.855046 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.201363 0 ] [ 0.5 0.798637 0 ] [ 0.689429 0.355046 0.5 ] [ 0.310571 0.644954 0.5 ] [ 0.689429 0.644954 0.5 ] [ 0.310571 0.355046 0.5 ] [ 0 0.5 0.5 ] ] } "species" { "source-value" [ "K" "K" "Sc" "Sc" "Sc" "Sc" "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" 6.598308684 "source-unit" "angstrom" } "b" { "source-value" 10.7616138706 "source-unit" "angstrom" } "c" { "source-value" 4.08910811 "source-unit" "angstrom" } }