{ "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" [ [ 0.861252 0 0.941393 ] [ 0.138748 0 0.058607 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0.361252 0.5 0.941393 ] [ 0.638748 0.5 0.058607 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0.781932 0.5 0.877877 ] [ 0.218068 0.5 0.122123 ] [ 0.281932 0 0.877877 ] [ 0.718068 0 0.122123 ] [ 0.762234 0.808381 0.279261 ] [ 0.737766 0.308381 0.720739 ] [ 0.237766 0.191619 0.720739 ] [ 0.262234 0.691619 0.279261 ] [ 0.131728 0 0.281158 ] [ 0.868272 0 0.718842 ] [ 0.030141 0.5 0.830077 ] [ 0.969859 0.5 0.169923 ] [ 0.154664 0 0.849191 ] [ 0.845336 0 0.150809 ] [ 0.262234 0.308381 0.279261 ] [ 0.237766 0.808381 0.720739 ] [ 0.737766 0.691619 0.720739 ] [ 0.762234 0.191619 0.279261 ] [ 0.631728 0.5 0.281158 ] [ 0.368272 0.5 0.718842 ] [ 0.530141 0 0.830077 ] [ 0.469859 0 0.169923 ] [ 0.654664 0.5 0.849191 ] [ 0.345336 0.5 0.150809 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "O" "O" "O" "O" "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" 13.1232889856 "source-unit" "angstrom" } "b" { "source-value" 6.41627275224 "source-unit" "angstrom" } "c" { "source-value" 8.33195549622 "source-unit" "angstrom" } "beta" { "source-value" 145.340916101 "source-unit" "degree" } }