{ "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 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.750628 0.457631 0.000105 ] [ 0.249372 0.957631 0.499895 ] [ 0.750628 0.042369 0.500105 ] [ 0.249372 0.542369 0.999895 ] [ 0.051003 0.295702 0.019203 ] [ 0.051003 0.204298 0.519203 ] [ 0.747768 0.396338 0.495881 ] [ 0.747768 0.103662 0.995881 ] [ 0.452681 0.296856 0.99071 ] [ 0.948997 0.704298 0.980797 ] [ 0.452681 0.203144 0.49071 ] [ 0.102754 0.972729 0.227924 ] [ 0.612431 0.485692 0.728337 ] [ 0.897246 0.027271 0.772076 ] [ 0.547319 0.796856 0.50929 ] [ 0.252232 0.603662 0.504119 ] [ 0.102754 0.527271 0.727924 ] [ 0.897246 0.472729 0.272076 ] [ 0.387569 0.514308 0.271663 ] [ 0.948997 0.795702 0.480797 ] [ 0.252232 0.896338 0.004119 ] [ 0.612431 0.014308 0.228337 ] [ 0.547319 0.703144 0.00929 ] [ 0.387569 0.985692 0.771663 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Cd" "Cd" "Cd" "Cd" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.0372194321 "source-unit" "angstrom" } "b" { "source-value" 6.41324963 "source-unit" "angstrom" } "c" { "source-value" 9.05999565128 "source-unit" "angstrom" } "beta" { "source-value" 115.888013989 "source-unit" "degree" } }