{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.011653 0.018401 0.174648 ] [ 0.501493 0.342116 0.362294 ] [ 0.498507 0.842116 0.637706 ] [ 0.988347 0.518401 0.825352 ] [ 0.00621 0.626722 0.380079 ] [ 0.500966 0.210458 0.900545 ] [ 0.499034 0.710458 0.099455 ] [ 0.99379 0.126722 0.619921 ] [ 0.991325 0.76804 0.577844 ] [ 0.219384 0.553438 0.162591 ] [ 0.16423 0.285111 0.769868 ] [ 0.239295 0.513151 0.535344 ] [ 0.26702 0.22083 0.10741 ] [ 0.252085 0.038894 0.45985 ] [ 0.269804 0.711662 0.883054 ] [ 0.343332 0.748128 0.34877 ] [ 0.278607 0.043151 0.792033 ] [ 0.435327 0.918397 0.089177 ] [ 0.564673 0.418397 0.910823 ] [ 0.721393 0.543151 0.207967 ] [ 0.656668 0.248128 0.65123 ] [ 0.730196 0.211662 0.116946 ] [ 0.747915 0.538894 0.54015 ] [ 0.73298 0.72083 0.89259 ] [ 0.760705 0.013151 0.464656 ] [ 0.83577 0.785111 0.230132 ] [ 0.780616 0.053438 0.837409 ] [ 0.008675 0.26804 0.422156 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.73670022 "source-unit" "angstrom" } "b" { "source-value" 10.29858515 "source-unit" "angstrom" } "c" { "source-value" 8.18318501 "source-unit" "angstrom" } "beta" { "source-value" 91.11514427 "source-unit" "degree" } }