{ "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" [ [ 0.804714 0 0.716238 ] [ 0.099929 0 0.710398 ] [ 0.195286 0 0.283762 ] [ 0.900071 0 0.289602 ] [ 0.304714 0.5 0.716238 ] [ 0.599929 0.5 0.710398 ] [ 0.695286 0.5 0.283762 ] [ 0.400071 0.5 0.289602 ] [ 0.058352 0 0.369979 ] [ 0.138068 0.5 0.706603 ] [ 0.132811 0 0.004709 ] [ 0.941648 0 0.630021 ] [ 0.236511 0.5 0.3475 ] [ 0.867189 0 0.995291 ] [ 0.763489 0.5 0.6525 ] [ 0.861932 0.5 0.293397 ] [ 0.558352 0.5 0.369979 ] [ 0.638068 0 0.706603 ] [ 0.632811 0.5 0.004709 ] [ 0.441648 0.5 0.630021 ] [ 0.736511 0 0.3475 ] [ 0.367189 0.5 0.995291 ] [ 0.263489 0 0.6525 ] [ 0.361932 0 0.293397 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 12.3071540065 "source-unit" "angstrom" } "b" { "source-value" 3.76693666 "source-unit" "angstrom" } "c" { "source-value" 6.61621258207 "source-unit" "angstrom" } "beta" { "source-value" 106.945065584 "source-unit" "degree" } }