{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pncm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.127506 0.085776 0.688156 ] [ 0.127506 0.414224 0.811844 ] [ 0.872494 0.914224 0.311844 ] [ 0.872494 0.585776 0.188156 ] [ 0.127506 0.414224 0.188156 ] [ 0.872494 0.914224 0.688156 ] [ 0.872494 0.585776 0.811844 ] [ 0.127506 0.085776 0.311844 ] [ 0.648823 0.74646 0.5 ] [ 0.351177 0.24646 0 ] [ 0.351177 0.25354 0.5 ] [ 0.648823 0.75354 0 ] [ 0 0 0.758829 ] [ 0 0.5 0.258829 ] [ 0 0.5 0.741171 ] [ 0 0 0.241171 ] ] } "species" { "source-value" [ "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 3.89677282 "source-unit" "angstrom" } "b" { "source-value" 7.45907716 "source-unit" "angstrom" } "c" { "source-value" 8.06117197 "source-unit" "angstrom" } }