{ "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" [ [ 0.014558 0.940175 0.749881 ] [ 0.485442 0.440175 0.750119 ] [ 0.514558 0.559825 0.249881 ] [ 0.985442 0.059825 0.250119 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.10041 0.465929 0.257331 ] [ 0.206763 0.192143 0.949 ] [ 0.186753 0.208575 0.552911 ] [ 0.313247 0.708575 0.947089 ] [ 0.293237 0.692143 0.551 ] [ 0.39959 0.965929 0.242669 ] [ 0.60041 0.034071 0.757331 ] [ 0.706763 0.307857 0.449 ] [ 0.686753 0.291425 0.052911 ] [ 0.793237 0.807857 0.051 ] [ 0.813247 0.791425 0.447089 ] [ 0.89959 0.534071 0.742669 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.45367099138 "source-unit" "angstrom" } "b" { "source-value" 5.66596367 "source-unit" "angstrom" } "c" { "source-value" 7.74829072195 "source-unit" "angstrom" } "beta" { "source-value" 90.1991291071 "source-unit" "degree" } }