{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.481664 0.25 ] [ 0.5 0.518336 0.75 ] [ 0 0.117868 0.640933 ] [ 0.213757 0 0 ] [ 0.786243 0 0 ] [ 0 0.117868 0.859067 ] [ 0 0.882132 0.359067 ] [ 0.786243 0 0.5 ] [ 0.213757 0 0.5 ] [ 0 0.882132 0.140933 ] [ 0.5 0.870278 0.917271 ] [ 0.750809 0.302848 0.922947 ] [ 0.230234 0.987565 0.75 ] [ 0 0.20134 0.085845 ] [ 0 0.79866 0.914155 ] [ 0.5 0.129722 0.082729 ] [ 0.230234 0.012435 0.25 ] [ 0 0.20134 0.414155 ] [ 0.249191 0.302848 0.922947 ] [ 0 0.389734 0.75 ] [ 0 0.79866 0.585845 ] [ 0 0.610266 0.25 ] [ 0.769766 0.012435 0.25 ] [ 0.249191 0.302848 0.577053 ] [ 0.249191 0.697152 0.422947 ] [ 0.750809 0.697152 0.077053 ] [ 0.249191 0.697152 0.077053 ] [ 0.750809 0.302848 0.577053 ] [ 0.5 0.870278 0.582729 ] [ 0.750809 0.697152 0.422947 ] [ 0.769766 0.987565 0.75 ] [ 0.5 0.129722 0.417271 ] ] } "species" { "source-value" [ "Cs" "Cs" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.05454566 "source-unit" "angstrom" } "b" { "source-value" 7.16342913 "source-unit" "angstrom" } "c" { "source-value" 16.29615204 "source-unit" "angstrom" } }