{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.144958 0.476389 0.764294 ] [ 0.644958 0.023611 0.264294 ] [ 0.855042 0.523611 0.235706 ] [ 0.355042 0.976389 0.735706 ] [ 0.954001 0.425693 0.665202 ] [ 0.454001 0.074307 0.165202 ] [ 0.045999 0.574307 0.334798 ] [ 0.545999 0.925693 0.834798 ] [ 0.977787 0.645078 0.735708 ] [ 0.477787 0.854922 0.235708 ] [ 0.022213 0.354922 0.264292 ] [ 0.522213 0.145078 0.764292 ] [ 0.923786 0.45223 0.831805 ] [ 0.423786 0.04777 0.331805 ] [ 0.076214 0.54777 0.168195 ] [ 0.576215 0.95223 0.668195 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.99982 0.499598 0.74944 ] [ 0.49982 0.000402 0.24944 ] [ 0.00018 0.500402 0.25056 ] [ 0.50018 0.999598 0.75056 ] [ 0.748833 0.27091 0.500209 ] [ 0.248833 0.22909 0.000209 ] [ 0.251167 0.72909 0.499791 ] [ 0.751167 0.77091 0.999791 ] [ 0.729041 0.748874 0.504005 ] [ 0.229041 0.751126 0.004005 ] [ 0.270959 0.251126 0.495995 ] [ 0.770959 0.248874 0.995995 ] [ 0.496254 0.494565 0.736792 ] [ 0.996254 0.005435 0.236792 ] [ 0.503746 0.505435 0.263208 ] [ 0.003746 0.994565 0.763208 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Pd" "Pd" "N" "N" "N" "N" "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" 6.97510789883 "source-unit" "angstrom" } "b" { "source-value" 6.97307056 "source-unit" "angstrom" } "c" { "source-value" 9.97330093779 "source-unit" "angstrom" } "beta" { "source-value" 90.0532232068 "source-unit" "degree" } }