{ "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" [ [ 0.502605 0 0.99549 ] [ 0.501651 0 0.801512 ] [ 0.501434 0 0.600487 ] [ 0.998273 0 0.801205 ] [ 0.998556 0 0.600498 ] [ 0.50552 0 0.400349 ] [ 0.994487 0 0.40033 ] [ 0.998012 0 0.996344 ] [ 0.505201 0 0.201509 ] [ 0.994614 0 0.201701 ] [ 0.757742 0.5 0.902721 ] [ 0.249884 0.5 0.701394 ] [ 0.750085 0.5 0.701211 ] [ 0.243751 0.5 0.899751 ] [ 0.750025 0.5 0.499939 ] [ 0.750058 0.5 0.296754 ] [ 0.24998 0.5 0.502411 ] [ 0.249976 0.5 0.296686 ] [ 0.752709 0.5 0.103306 ] [ 0.245722 0.5 0.098775 ] [ 0.751706 0 0.900482 ] [ 0.75006 0 0.699933 ] [ 0.248269 0 0.900826 ] [ 0.249929 0 0.699907 ] [ 0.750744 0 0.100354 ] [ 0.249485 0 0.10101 ] [ 0.749942 0.5 0.000203 ] [ 0.751117 0.5 0.799538 ] [ 0.499041 0.5 0.901027 ] [ 0.249625 0.5 0.000838 ] [ 0.498886 0.5 0.699935 ] [ 0.499739 0.5 0.499891 ] [ 0.999123 0.5 0.298947 ] [ 0.248902 0.5 0.800201 ] [ 0.249977 0.5 0.599031 ] [ 0.00056 0.5 0.90016 ] [ 0.001117 0.5 0.699866 ] [ 0.750029 0.5 0.599816 ] [ 0.749975 0.5 0.400184 ] [ 0.500912 0.5 0.298854 ] [ 0.500284 0.5 0.100307 ] [ 0.250011 0.5 0.398673 ] [ 0.249325 0.5 0.199188 ] [ 0.000251 0.5 0.49989 ] [ 0.750943 0.5 0.199818 ] [ 0.99978 0.5 0.10111 ] [ 0.750001 0 0.500085 ] [ 0.749978 0 0.298909 ] [ 0.249993 0 0.499739 ] [ 0.250013 0 0.298906 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Na" "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" 8.05673516 "source-unit" "angstrom" } "b" { "source-value" 4.02851346 "source-unit" "angstrom" } "c" { "source-value" 20.17327144 "source-unit" "angstrom" } "beta" { "source-value" 90.02761251 "source-unit" "degree" } }