{ "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" [ [ 0.012057 0.544963 0.259462 ] [ 0.487943 0.044963 0.240538 ] [ 0.987943 0.455037 0.740538 ] [ 0.512057 0.955037 0.759462 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.667086 0.221992 0.583006 ] [ 0.832914 0.721992 0.916994 ] [ 0.332914 0.778008 0.416994 ] [ 0.167086 0.278008 0.083006 ] [ 0.211095 0.322844 0.449916 ] [ 0.288905 0.822844 0.050084 ] [ 0.788905 0.677156 0.550084 ] [ 0.711095 0.177156 0.949916 ] [ 0.120179 0.075555 0.77962 ] [ 0.379821 0.575555 0.72038 ] [ 0.879821 0.924445 0.22038 ] [ 0.620179 0.424445 0.27962 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Te" "Te" "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" 5.59132426452 "source-unit" "angstrom" } "b" { "source-value" 5.73240452 "source-unit" "angstrom" } "c" { "source-value" 8.22130877868 "source-unit" "angstrom" } "beta" { "source-value" 90.1521813478 "source-unit" "degree" } }