{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.996985 0 0.992601 ] [ 0.990981 0 0.203916 ] [ 0.508587 0 0.203047 ] [ 0.996533 0 0.801973 ] [ 0.506562 0 0.985771 ] [ 0.997897 0 0.602056 ] [ 0.502126 0 0.602021 ] [ 0.98445 0 0.403897 ] [ 0.503284 0 0.802302 ] [ 0.515556 0 0.403913 ] [ 0.753306 0.5 0.899052 ] [ 0.749702 0.5 0.700617 ] [ 0.248278 0.5 0.896098 ] [ 0.750028 0.5 0.501901 ] [ 0.250318 0.5 0.69954 ] [ 0.749836 0.5 0.302737 ] [ 0.250001 0.5 0.502192 ] [ 0.749442 0.5 0.101958 ] [ 0.250254 0.5 0.301089 ] [ 0.250035 0.5 0.09671 ] [ 0.741146 0 0.895898 ] [ 0.258513 0 0.89627 ] [ 0.750307 0 0.698651 ] [ 0.249681 0 0.699137 ] [ 0.750004 0 0.499382 ] [ 0.24999 0 0.501206 ] [ 0.742073 0 0.096512 ] [ 0.249834 0 0.30635 ] [ 0.257109 0 0.097876 ] [ 0.999627 0.5 0.893514 ] [ 0.737064 0.5 0.997038 ] [ 0.99977 0.5 0.699161 ] [ 0.747645 0.5 0.798535 ] [ 0.499879 0.5 0.897775 ] [ 0.260878 0.5 0.996848 ] [ 0.999224 0.5 0.500246 ] [ 0.750096 0.5 0.59988 ] [ 0.500201 0.5 0.698484 ] [ 0.252308 0.5 0.798597 ] [ 0.997692 0.5 0.306675 ] [ 0.750026 0.5 0.4023 ] [ 0.500778 0.5 0.500274 ] [ 0.249881 0.5 0.600354 ] [ 0.999217 0.5 0.098185 ] [ 0.74869 0.5 0.201613 ] [ 0.502337 0.5 0.307069 ] [ 0.250015 0.5 0.402982 ] [ 0.50027 0.5 0.097117 ] [ 0.251404 0.5 0.200848 ] [ 0.750175 0 0.307834 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.86796521 "source-unit" "angstrom" } "b" { "source-value" 3.93422161 "source-unit" "angstrom" } "c" { "source-value" 19.63077812 "source-unit" "angstrom" } "beta" { "source-value" 90.02239058 "source-unit" "degree" } }