{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.000408 0.75 0.469754 ] [ 0.999592 0.25 0.530246 ] [ 0.502653 0.75 0.975468 ] [ 0.497347 0.25 0.024532 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.064738 0.75 0.038058 ] [ 0.935262 0.25 0.961942 ] [ 0.431038 0.75 0.496657 ] [ 0.568962 0.25 0.503343 ] [ 0.300241 0.476783 0.799222 ] [ 0.699759 0.523217 0.200778 ] [ 0.699759 0.976783 0.200778 ] [ 0.300241 0.023217 0.799222 ] [ 0.79761 0.54242 0.702724 ] [ 0.20239 0.45758 0.297276 ] [ 0.20239 0.04242 0.297276 ] [ 0.79761 0.95758 0.702724 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ca" "Ca" "Ca" "Ca" "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" 6.2247427964 "source-unit" "angstrom" } "b" { "source-value" 8.87409947 "source-unit" "angstrom" } "c" { "source-value" 6.27264579348 "source-unit" "angstrom" } "beta" { "source-value" 90.3921900471 "source-unit" "degree" } }