{ "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" [ [ 0.44691 0.811952 0.566379 ] [ 0.05309 0.311952 0.433621 ] [ 0.55309 0.188048 0.433621 ] [ 0.94691 0.688048 0.566379 ] [ 0.009338 0.496548 0.741468 ] [ 0.490662 0.996548 0.258532 ] [ 0.990662 0.503452 0.258532 ] [ 0.509338 0.003452 0.741468 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.099668 0.865489 0.93344 ] [ 0.400332 0.365489 0.06656 ] [ 0.900332 0.134511 0.06656 ] [ 0.599668 0.634511 0.93344 ] [ 0.728426 0.823958 0.329766 ] [ 0.228426 0.676042 0.329766 ] [ 0.271574 0.176042 0.670234 ] [ 0.771574 0.323958 0.670234 ] [ 0.686739 0.722103 0.750575 ] [ 0.926838 0.943511 0.76932 ] [ 0.573162 0.443511 0.23068 ] [ 0.813261 0.222103 0.249425 ] [ 0.818198 0.558771 0.495059 ] [ 0.681802 0.058771 0.504941 ] [ 0.181802 0.441229 0.504941 ] [ 0.318198 0.941229 0.495059 ] [ 0.868315 0.572804 0.974419 ] [ 0.631685 0.072804 0.025581 ] [ 0.131685 0.427196 0.025581 ] [ 0.368315 0.927196 0.974419 ] [ 0.426838 0.556489 0.76932 ] [ 0.073162 0.056489 0.23068 ] [ 0.186739 0.777897 0.750575 ] [ 0.313261 0.277897 0.249425 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "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" "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" 5.68093300125 "source-unit" "angstrom" } "b" { "source-value" 13.91040175 "source-unit" "angstrom" } "c" { "source-value" 6.16116732229 "source-unit" "angstrom" } "beta" { "source-value" 95.108788789 "source-unit" "degree" } }