{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.146194 0.291651 0.75 ] [ 0.853806 0.708349 0.25 ] [ 0.646194 0.208349 0.25 ] [ 0.353806 0.791651 0.75 ] [ 0.988441 0.281665 0.015478 ] [ 0.990644 0.163044 0.75 ] [ 0.009356 0.836956 0.25 ] [ 0.988441 0.281665 0.484522 ] [ 0.488441 0.218335 0.984522 ] [ 0.511559 0.781665 0.484522 ] [ 0.011559 0.718335 0.984522 ] [ 0.488441 0.218335 0.515478 ] [ 0.511559 0.781665 0.015478 ] [ 0.011559 0.718335 0.515478 ] [ 0.490644 0.336956 0.25 ] [ 0.509356 0.663044 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "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" 3.63301703 "source-unit" "angstrom" } "b" { "source-value" 7.7682796 "source-unit" "angstrom" } "c" { "source-value" 10.85871461 "source-unit" "angstrom" } }