{ "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" [ [ 0.431276 0 0.178161 ] [ 0 0 0 ] [ 0.568724 0 0.821839 ] [ 0.931276 0.5 0.178161 ] [ 0.5 0.5 0 ] [ 0.068724 0.5 0.821839 ] [ 0.832935 0 0.260394 ] [ 0.167065 0 0.739606 ] [ 0.332935 0.5 0.260394 ] [ 0.667065 0.5 0.739606 ] [ 0.707941 0 0.631947 ] [ 0.292059 0 0.368053 ] [ 0.207941 0.5 0.631947 ] [ 0.792059 0.5 0.368053 ] [ 0.078321 0.190254 0.850644 ] [ 0.921679 0.809746 0.149356 ] [ 0.646004 0 0.13007 ] [ 0.353996 0 0.86993 ] [ 0.921679 0.190254 0.149356 ] [ 0.078321 0.809746 0.850644 ] [ 0.578321 0.690254 0.850644 ] [ 0.421679 0.309746 0.149356 ] [ 0.146004 0.5 0.13007 ] [ 0.853996 0.5 0.86993 ] [ 0.421679 0.690254 0.149356 ] [ 0.578321 0.309746 0.850644 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "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" 9.06337788661 "source-unit" "angstrom" } "b" { "source-value" 6.24780939266 "source-unit" "angstrom" } "c" { "source-value" 7.81397635355 "source-unit" "angstrom" } "beta" { "source-value" 107.471509302 "source-unit" "degree" } }