{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.017953 0.25 0.047403 ] [ 0.494027 0.25 0.566309 ] [ 0.505973 0.75 0.433691 ] [ 0.982047 0.75 0.952597 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0.798094 0.54835 0.202838 ] [ 0.280834 0.45147 0.314847 ] [ 0.201906 0.45165 0.797162 ] [ 0.719166 0.95147 0.685153 ] [ 0.097715 0.75 0.527997 ] [ 0.719166 0.54853 0.685153 ] [ 0.280834 0.04853 0.314847 ] [ 0.798094 0.95165 0.202838 ] [ 0.595108 0.25 0.972075 ] [ 0.201906 0.04835 0.797162 ] [ 0.404892 0.75 0.027925 ] [ 0.902285 0.25 0.472003 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ta" "Ta" "Mn" "Mn" "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" 5.52133040527 "source-unit" "angstrom" } "b" { "source-value" 7.70880442 "source-unit" "angstrom" } "c" { "source-value" 5.74148199805 "source-unit" "angstrom" } "beta" { "source-value" 93.8862995831 "source-unit" "degree" } }