{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcca" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.650312 ] [ 0 0.25 0.849688 ] [ 0 0.25 0.349688 ] [ 0 0.75 0.150312 ] [ 0.468733 0 0.75 ] [ 0.531267 0.5 0.75 ] [ 0.531267 0 0.25 ] [ 0.468733 0.5 0.25 ] [ 0.695815 0.975334 0.948148 ] [ 0.304185 0.524666 0.948148 ] [ 0.304185 0.475334 0.551852 ] [ 0.695815 0.024666 0.551852 ] [ 0.304185 0.024666 0.051852 ] [ 0.695815 0.475334 0.051852 ] [ 0.695815 0.524666 0.448148 ] [ 0.304185 0.975334 0.448148 ] [ 0.701585 0.817592 0.884758 ] [ 0.298415 0.682408 0.884758 ] [ 0.298415 0.317592 0.615242 ] [ 0.701585 0.182408 0.615242 ] [ 0.298415 0.182408 0.115242 ] [ 0.701585 0.317592 0.115242 ] [ 0.701585 0.682408 0.384758 ] [ 0.298415 0.817592 0.384758 ] [ 0.5 0.75 0.649785 ] [ 0.5 0.25 0.850215 ] [ 0.5 0.25 0.350215 ] [ 0.5 0.75 0.149785 ] [ 0.208177 0.913193 0.888655 ] [ 0.791823 0.586807 0.888655 ] [ 0.791823 0.413193 0.611345 ] [ 0.208177 0.086807 0.611345 ] [ 0.791823 0.086807 0.111345 ] [ 0.208177 0.413193 0.111345 ] [ 0.208177 0.586807 0.388655 ] [ 0.791823 0.913193 0.388655 ] [ 0.681696 0.925737 0.87141 ] [ 0.318304 0.574263 0.87141 ] [ 0.318304 0.425737 0.62859 ] [ 0.681696 0.074263 0.62859 ] [ 0.318304 0.074263 0.12859 ] [ 0.681696 0.425737 0.12859 ] [ 0.681696 0.574263 0.37141 ] [ 0.318304 0.925737 0.37141 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Fe" "Fe" "Fe" "Fe" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.04036322 "source-unit" "angstrom" } "b" { "source-value" 8.98861353 "source-unit" "angstrom" } "c" { "source-value" 11.4369148 "source-unit" "angstrom" } }