{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.025115 0.5 0.810075 ] [ 0.939276 0.5 0.262674 ] [ 0.525115 0 0.810075 ] [ 0.439276 0 0.262674 ] [ 0.105115 0 0.087709 ] [ 0.15957 0 0.43017 ] [ 0.21934 0 0.755476 ] [ 0.75181 0 0.223659 ] [ 0.836049 0 0.56227 ] [ 0.870072 0 0.9232 ] [ 0.605115 0.5 0.087709 ] [ 0.65957 0.5 0.43017 ] [ 0.71934 0.5 0.755476 ] [ 0.25181 0.5 0.223659 ] [ 0.336049 0.5 0.56227 ] [ 0.370072 0.5 0.9232 ] [ 0.143071 0.5 0.097976 ] [ 0.991554 0 0.984256 ] [ 0.643071 0 0.097976 ] [ 0.491554 0.5 0.984256 ] [ 0.058921 0 0.285298 ] [ 0.118466 0 0.598022 ] [ 0.146846 0 0.885518 ] [ 0.19575 0.5 0.416975 ] [ 0.751506 0 0.749422 ] [ 0.745247 0.5 0.257019 ] [ 0.793058 0.5 0.567776 ] [ 0.847055 0.5 0.882532 ] [ 0.845312 0 0.112725 ] [ 0.881828 0 0.396891 ] [ 0.931239 0 0.704483 ] [ 0.558921 0.5 0.285298 ] [ 0.618466 0.5 0.598022 ] [ 0.646846 0.5 0.885518 ] [ 0.69575 0 0.416975 ] [ 0.251506 0.5 0.749422 ] [ 0.245247 0 0.257019 ] [ 0.293058 0 0.567776 ] [ 0.347055 0 0.882532 ] [ 0.345312 0.5 0.112725 ] [ 0.381828 0.5 0.396891 ] [ 0.431239 0.5 0.704483 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "N" "N" "N" "N" "O" "O" "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" 15.04024242 "source-unit" "angstrom" } "b" { "source-value" 3.75455845 "source-unit" "angstrom" } "c" { "source-value" 9.50175829 "source-unit" "angstrom" } "beta" { "source-value" 99.57401782 "source-unit" "degree" } }