{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ibmm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.762554 0 ] [ 0.25 0.737446 0.5 ] [ 0.75 0.262554 0.5 ] [ 0.75 0.237446 0 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0.5 0 0.203127 ] [ 0.75 0.663667 0 ] [ 0 0 0.203127 ] [ 0.5 0 0.796873 ] [ 0.5 0.5 0.296873 ] [ 0.75 0.836333 0.5 ] [ 0 0.5 0.703127 ] [ 0.25 0.163667 0.5 ] [ 0.5 0.5 0.703127 ] [ 0 0.5 0.296873 ] [ 0 0 0.796873 ] [ 0.25 0.336333 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "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" 5.47597249 "source-unit" "angstrom" } "b" { "source-value" 5.47654609 "source-unit" "angstrom" } "c" { "source-value" 7.67108164 "source-unit" "angstrom" } }