{ "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" [ [ 0.746588 0.296964 0.242117 ] [ 0.753412 0.796964 0.257883 ] [ 0.253412 0.703036 0.757883 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.246588 0.203036 0.742117 ] [ 0.764122 0.081173 0.599478 ] [ 0.235878 0.918827 0.400522 ] [ 0.735878 0.581173 0.900522 ] [ 0.264122 0.418827 0.099478 ] [ 0.052125 0.279213 0.101657 ] [ 0.947875 0.720787 0.898343 ] [ 0.811105 0.063919 0.398162 ] [ 0.253456 0.464596 0.59753 ] [ 0.41998 0.211661 0.158623 ] [ 0.08002 0.711661 0.341377 ] [ 0.753456 0.035404 0.09753 ] [ 0.552125 0.220787 0.601657 ] [ 0.188895 0.936081 0.601838 ] [ 0.246544 0.964596 0.90247 ] [ 0.447875 0.779213 0.398343 ] [ 0.91998 0.288339 0.658623 ] [ 0.688895 0.563919 0.101838 ] [ 0.58002 0.788339 0.841377 ] [ 0.311105 0.436081 0.898162 ] [ 0.746544 0.535404 0.40247 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "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" 7.12105596606 "source-unit" "angstrom" } "b" { "source-value" 6.02848685 "source-unit" "angstrom" } "c" { "source-value" 8.53941405058 "source-unit" "angstrom" } "beta" { "source-value" 92.1338063845 "source-unit" "degree" } }