{ "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" [ [ 0.965439 0.25 0.565807 ] [ 0.034561 0.75 0.434193 ] [ 0.526425 0.493313 0.301415 ] [ 0.526425 0.006687 0.301415 ] [ 0.473575 0.993313 0.698585 ] [ 0 0 0 ] [ 0.473575 0.506687 0.698585 ] [ 0 0.5 0 ] [ 0.682869 0.954861 0.877676 ] [ 0.317131 0.045139 0.122324 ] [ 0.155243 0.053647 0.787208 ] [ 0.35721 0.75 0.661676 ] [ 0.2663 0.036664 0.467083 ] [ 0.155243 0.446353 0.787208 ] [ 0.682869 0.545139 0.877676 ] [ 0.7337 0.536664 0.532917 ] [ 0.079245 0.75 0.98445 ] [ 0.844757 0.946353 0.212792 ] [ 0.444113 0.75 0.312327 ] [ 0.844757 0.553647 0.212792 ] [ 0.555887 0.25 0.687673 ] [ 0.317131 0.454861 0.122324 ] [ 0.7337 0.963336 0.532917 ] [ 0.2663 0.463336 0.467083 ] [ 0.64279 0.25 0.338324 ] [ 0.920755 0.25 0.01555 ] ] } "species" { "source-value" [ "Pr" "Pr" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "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" 5.47262973667 "source-unit" "angstrom" } "b" { "source-value" 7.63920798 "source-unit" "angstrom" } "c" { "source-value" 8.30222982473 "source-unit" "angstrom" } "beta" { "source-value" 92.4578377144 "source-unit" "degree" } }