{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.138501 0.761312 ] [ 0.75 0.861499 0.238688 ] [ 0.25 0.638501 0.738688 ] [ 0.75 0.361499 0.261312 ] [ 0.25 0.375787 0.882715 ] [ 0.75 0.624213 0.117285 ] [ 0.25 0.875787 0.617285 ] [ 0.75 0.124213 0.382715 ] [ 0.25 0.879959 0.040448 ] [ 0.75 0.120041 0.959552 ] [ 0.25 0.379959 0.459552 ] [ 0.75 0.620041 0.540448 ] [ 0.25 0.115692 0.170025 ] [ 0.75 0.884308 0.829975 ] [ 0.25 0.615692 0.329975 ] [ 0.75 0.384308 0.670025 ] [ 0.25 0.361189 0.086208 ] [ 0.75 0.638811 0.913792 ] [ 0.25 0.861189 0.413792 ] [ 0.75 0.138811 0.586208 ] [ 0.25 0.454166 0.132015 ] [ 0.75 0.545834 0.867985 ] [ 0.25 0.954166 0.367985 ] [ 0.75 0.045834 0.632015 ] [ 0.25 0.26876 0.039969 ] [ 0.75 0.73124 0.960031 ] [ 0.25 0.76876 0.460031 ] [ 0.75 0.23124 0.539969 ] [ 0.25 0.999151 0.884095 ] [ 0.75 0.000849 0.115905 ] [ 0.25 0.499151 0.615905 ] [ 0.75 0.500849 0.384095 ] [ 0.75 0.766066 0.685867 ] [ 0.25 0.233934 0.314133 ] [ 0.75 0.266066 0.814133 ] [ 0.25 0.733934 0.185867 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.5745556 "source-unit" "angstrom" } "b" { "source-value" 11.4625535 "source-unit" "angstrom" } "c" { "source-value" 14.0506085 "source-unit" "angstrom" } }