{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Immm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.647197 ] [ 0.5 0 0.352803 ] [ 0.5 0.238287 0.149083 ] [ 0.5 0.761713 0.149083 ] [ 0.5 0.238287 0.850917 ] [ 0.5 0.761713 0.850917 ] [ 0 0.5 0.147197 ] [ 0 0.5 0.852803 ] [ 0 0.738287 0.649083 ] [ 0 0.261713 0.649083 ] [ 0 0.738287 0.350917 ] [ 0 0.261713 0.350917 ] [ 0.252643 0 0 ] [ 0 0.268524 0 ] [ 0.747357 0 0 ] [ 0 0.731476 0 ] [ 0 0 0.220548 ] [ 0 0 0.779452 ] [ 0 0 0.5 ] [ 0.752643 0.5 0.5 ] [ 0.5 0.768524 0.5 ] [ 0.247357 0.5 0.5 ] [ 0.5 0.231476 0.5 ] [ 0.5 0.5 0.720548 ] [ 0.5 0.5 0.279452 ] [ 0.5 0.5 0 ] [ 0.768277 0.886522 0.242218 ] [ 0.768277 0.113478 0.757782 ] [ 0.231723 0.886522 0.757782 ] [ 0.231723 0.113478 0.242218 ] [ 0.231723 0.113478 0.757782 ] [ 0.231723 0.886522 0.242218 ] [ 0.768277 0.113478 0.242218 ] [ 0.768277 0.886522 0.757782 ] [ 0.749197 0.61186 0 ] [ 0.749197 0.38814 0 ] [ 0.250803 0.61186 0 ] [ 0.250803 0.38814 0 ] [ 0.744263 0.836552 0 ] [ 0.744263 0.163448 0 ] [ 0.255737 0.836552 0 ] [ 0.255737 0.163448 0 ] [ 0 0 0.910927 ] [ 0 0 0.089073 ] [ 0 0 0.629451 ] [ 0.5 0 0.912503 ] [ 0 0.717964 0.125945 ] [ 0 0.282036 0.874055 ] [ 0 0.717964 0.874055 ] [ 0 0.282036 0.125945 ] [ 0.5 0 0.087497 ] [ 0 0 0.370549 ] [ 0.268277 0.386522 0.742218 ] [ 0.268277 0.613478 0.257782 ] [ 0.731723 0.386522 0.257782 ] [ 0.731723 0.613478 0.742218 ] [ 0.731723 0.613478 0.257782 ] [ 0.731723 0.386522 0.742218 ] [ 0.268277 0.613478 0.742218 ] [ 0.268277 0.386522 0.257782 ] [ 0.249197 0.11186 0.5 ] [ 0.249197 0.88814 0.5 ] [ 0.750803 0.11186 0.5 ] [ 0.750803 0.88814 0.5 ] [ 0.244263 0.336552 0.5 ] [ 0.244263 0.663448 0.5 ] [ 0.755737 0.336552 0.5 ] [ 0.755737 0.663448 0.5 ] [ 0.5 0.5 0.410927 ] [ 0.5 0.5 0.589073 ] [ 0.5 0.5 0.129451 ] [ 0 0.5 0.412503 ] [ 0.5 0.217964 0.625945 ] [ 0.5 0.782036 0.374055 ] [ 0.5 0.217964 0.374055 ] [ 0.5 0.782036 0.625945 ] [ 0 0.5 0.587497 ] [ 0.5 0.5 0.870549 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 5.92148971171 "source-unit" "angstrom" } "b" { "source-value" 12.3146176879 "source-unit" "angstrom" } "c" { "source-value" 15.3857478937 "source-unit" "angstrom" } }