{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.668262 0.75 ] [ 0 0.831738 0.25 ] [ 0 0.168262 0.75 ] [ 0.5 0.331738 0.25 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.821805 0.75 ] [ 0.5 0.678195 0.25 ] [ 0.5 0.321805 0.75 ] [ 0 0.178195 0.25 ] [ 0.679292 0.440164 0.921716 ] [ 0.820708 0.940164 0.578284 ] [ 0.613017 0.784941 0.119652 ] [ 0.386983 0.784941 0.380348 ] [ 0.886983 0.715059 0.880348 ] [ 0.113017 0.715059 0.619652 ] [ 0.820708 0.059836 0.078284 ] [ 0.679292 0.559836 0.421716 ] [ 0.179292 0.940164 0.921716 ] [ 0.320708 0.440164 0.578284 ] [ 0.113017 0.284941 0.119652 ] [ 0.886983 0.284941 0.380348 ] [ 0.386983 0.215059 0.880348 ] [ 0.613017 0.215059 0.619652 ] [ 0.320708 0.559836 0.078284 ] [ 0.179292 0.059836 0.421716 ] [ 0.5 0.918289 0.75 ] [ 0 0.581711 0.25 ] [ 0 0.418289 0.75 ] [ 0.5 0.081711 0.25 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mg" "Mg" "Mg" "Mg" "As" "As" "As" "As" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.80703201 "source-unit" "angstrom" } "b" { "source-value" 9.05795141 "source-unit" "angstrom" } "c" { "source-value" 7.20614294 "source-unit" "angstrom" } "beta" { "source-value" 113.55987531 "source-unit" "degree" } }