{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc" } "basis-atom-coordinates" { "source-value" [ [ 0.004499 0.225944 0.250038 ] [ 0.504499 0.774056 0.750038 ] [ 0.487036 0.705163 0.25 ] [ 0.987036 0.294837 0.75 ] [ 0.493199 0.244263 0.999464 ] [ 0.993199 0.755737 0.499464 ] [ 0.492588 0.244409 0.496201 ] [ 0.992588 0.755591 0.996201 ] [ 0.07308 0.732313 0.752346 ] [ 0.224934 0.470612 0.462953 ] [ 0.221578 0.469589 0.038333 ] [ 0.293432 0.963694 0.457498 ] [ 0.291362 0.958338 0.043783 ] [ 0.418293 0.2337 0.749385 ] [ 0.57308 0.267687 0.252346 ] [ 0.724934 0.529388 0.962953 ] [ 0.721578 0.530411 0.538333 ] [ 0.793432 0.036306 0.957498 ] [ 0.791362 0.041662 0.543783 ] [ 0.918293 0.7663 0.249385 ] ] } "species" { "source-value" [ "Na" "Na" "Ca" "Ca" "Ta" "Ta" "Ti" "Ti" "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" 5.46368146587 "source-unit" "angstrom" } "b" { "source-value" 5.55790893 "source-unit" "angstrom" } "c" { "source-value" 7.75556700523 "source-unit" "angstrom" } "beta" { "source-value" 90.0697054278 "source-unit" "degree" } }