{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.836457 0.54662 0.564607 ] [ 0.163543 0.54662 0.935393 ] [ 0.163543 0.45338 0.435393 ] [ 0.836457 0.45338 0.064607 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.336457 0.04662 0.564607 ] [ 0.663543 0.04662 0.935393 ] [ 0.663543 0.95338 0.435393 ] [ 0.336457 0.95338 0.064607 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.762635 0.614669 0.820393 ] [ 0.237365 0.614669 0.679607 ] [ 0.237365 0.385331 0.179607 ] [ 0.762635 0.385331 0.320393 ] [ 0.89768 0.584356 0.84957 ] [ 0.10232 0.584356 0.65043 ] [ 0.10232 0.415644 0.15043 ] [ 0.89768 0.415644 0.34957 ] [ 0.933381 0.102004 0.729266 ] [ 0.066619 0.102004 0.770734 ] [ 0.066619 0.897996 0.270734 ] [ 0.933381 0.897996 0.229266 ] [ 0.262635 0.114669 0.820393 ] [ 0.737365 0.114669 0.679607 ] [ 0.737365 0.885331 0.179607 ] [ 0.262635 0.885331 0.320393 ] [ 0.39768 0.084356 0.84957 ] [ 0.60232 0.084356 0.65043 ] [ 0.60232 0.915644 0.15043 ] [ 0.39768 0.915644 0.34957 ] [ 0.433381 0.602004 0.729266 ] [ 0.566619 0.602004 0.770734 ] [ 0.566619 0.397996 0.270734 ] [ 0.433381 0.397996 0.229266 ] [ 0.762224 0.42623 0.719431 ] [ 0.237776 0.42623 0.780569 ] [ 0.237776 0.57377 0.280569 ] [ 0.762224 0.57377 0.219431 ] [ 0.228944 0.003554 0.905963 ] [ 0.771056 0.003554 0.594037 ] [ 0.771056 0.996446 0.094037 ] [ 0.228944 0.996446 0.405963 ] [ 0.83084 0.662121 0.864742 ] [ 0.16916 0.662121 0.635258 ] [ 0.16916 0.337879 0.135258 ] [ 0.83084 0.337879 0.364742 ] [ 0.929838 0.467266 0.950041 ] [ 0.070162 0.467266 0.549959 ] [ 0.070162 0.532734 0.049959 ] [ 0.929838 0.532734 0.450041 ] [ 0.928874 0.878644 0.820107 ] [ 0.071126 0.878644 0.679893 ] [ 0 0.782503 0.25 ] [ 0 0.217497 0.75 ] [ 0.91361 0.009906 0.121614 ] [ 0.08639 0.009906 0.378386 ] [ 0.08639 0.990094 0.878386 ] [ 0.91361 0.990094 0.621614 ] [ 0.893522 0.621045 0.251923 ] [ 0.106478 0.621045 0.248077 ] [ 0.106478 0.378955 0.748077 ] [ 0.893522 0.378955 0.751923 ] [ 0.928874 0.121356 0.320107 ] [ 0.071126 0.121356 0.179893 ] [ 0.262224 0.92623 0.719431 ] [ 0.737776 0.92623 0.780569 ] [ 0.737776 0.07377 0.280569 ] [ 0.262224 0.07377 0.219431 ] [ 0.728944 0.503554 0.905963 ] [ 0.271056 0.503554 0.594037 ] [ 0.271056 0.496446 0.094037 ] [ 0.728944 0.496446 0.405963 ] [ 0.33084 0.162121 0.864742 ] [ 0.66916 0.162121 0.635258 ] [ 0.66916 0.837879 0.135258 ] [ 0.33084 0.837879 0.364742 ] [ 0.429838 0.967266 0.950041 ] [ 0.570162 0.967266 0.549959 ] [ 0.570162 0.032734 0.049959 ] [ 0.429838 0.032734 0.450041 ] [ 0.428874 0.378644 0.820107 ] [ 0.571126 0.378644 0.679893 ] [ 0.5 0.282503 0.25 ] [ 0.5 0.717497 0.75 ] [ 0.41361 0.509906 0.121614 ] [ 0.58639 0.509906 0.378386 ] [ 0.58639 0.490094 0.878386 ] [ 0.41361 0.490094 0.621614 ] [ 0.393522 0.121045 0.251923 ] [ 0.606478 0.121045 0.248077 ] [ 0.606478 0.878955 0.748077 ] [ 0.393522 0.878955 0.751923 ] [ 0.428874 0.621356 0.320107 ] [ 0.571126 0.621356 0.179893 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" 23.5160916756 "source-unit" "angstrom" } "b" { "source-value" 4.73088805 "source-unit" "angstrom" } "c" { "source-value" 13.8216865917 "source-unit" "angstrom" } "beta" { "source-value" 97.3626016075 "source-unit" "degree" } }