{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.892492 0.5 0.707999 ] [ 0.107508 0.5 0.292001 ] [ 0.392492 0 0.707999 ] [ 0.607508 0 0.292001 ] [ 0.860831 0 0.998028 ] [ 0.139169 0 0.001972 ] [ 0.360831 0.5 0.998028 ] [ 0.639169 0.5 0.001972 ] [ 0.165484 0.5 0.623003 ] [ 0.834516 0.5 0.376997 ] [ 0.665484 0 0.623003 ] [ 0.334516 0 0.376997 ] [ 0.81481 0.5 0.942306 ] [ 0.975888 0 0.838212 ] [ 0.024112 0 0.161788 ] [ 0.18519 0.5 0.057694 ] [ 0.31481 0 0.942306 ] [ 0.475888 0.5 0.838212 ] [ 0.524112 0.5 0.161788 ] [ 0.68519 0 0.057694 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "Cl" "Cl" "Cl" "Cl" "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" 10.1868413885 "source-unit" "angstrom" } "b" { "source-value" 3.87917040072 "source-unit" "angstrom" } "c" { "source-value" 8.83219113552 "source-unit" "angstrom" } "beta" { "source-value" 104.210286015 "source-unit" "degree" } }