{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0 0.919121 0.451838 ] [ 0.75 0.163229 0.25 ] [ 0.75 0.836771 0.75 ] [ 0.25 0.836771 0.75 ] [ 0.5 0.919121 0.048162 ] [ 0.25 0.163229 0.25 ] [ 0 0.080879 0.548162 ] [ 0.5 0.080879 0.951838 ] [ 0.5 0.419121 0.451838 ] [ 0.25 0.663229 0.25 ] [ 0.25 0.336771 0.75 ] [ 0.75 0.336771 0.75 ] [ 0 0.419121 0.048162 ] [ 0.75 0.663229 0.25 ] [ 0.5 0.580879 0.548162 ] [ 0 0.580879 0.951838 ] [ 0 0.775322 0.426942 ] [ 0 0.121956 0.925845 ] [ 0.5 0.775322 0.073058 ] [ 0.5 0.224678 0.926942 ] [ 0.75 0.979232 0.75 ] [ 0 0.878044 0.074155 ] [ 0.5 0.121956 0.574155 ] [ 0.75 0.020768 0.25 ] [ 0 0.224678 0.573058 ] [ 0.25 0.979232 0.75 ] [ 0.25 0.020768 0.25 ] [ 0.5 0.878044 0.425845 ] [ 0.5 0.275322 0.426942 ] [ 0.5 0.621956 0.925845 ] [ 0 0.275322 0.073058 ] [ 0 0.724678 0.926942 ] [ 0.25 0.479232 0.75 ] [ 0.5 0.378044 0.074155 ] [ 0 0.621956 0.574155 ] [ 0.25 0.520768 0.25 ] [ 0.5 0.724678 0.573058 ] [ 0.75 0.479232 0.75 ] [ 0.75 0.520768 0.25 ] [ 0 0.378044 0.425845 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.99211973569 "source-unit" "angstrom" } "b" { "source-value" 20.1016739136 "source-unit" "angstrom" } "c" { "source-value" 7.05845956948 "source-unit" "angstrom" } }