{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.855906 0.244565 0.5325 ] [ 0.144094 0.744565 0.9675 ] [ 0.144094 0.755435 0.4675 ] [ 0.855906 0.255435 0.0325 ] [ 0.58248 0.726724 0.610307 ] [ 0.41752 0.226724 0.889693 ] [ 0.41752 0.273276 0.389693 ] [ 0.58248 0.773276 0.110307 ] [ 0.973233 0.179818 0.812317 ] [ 0.026767 0.679818 0.687683 ] [ 0.026767 0.820182 0.187683 ] [ 0.973233 0.320182 0.312317 ] [ 0.723853 0.179704 0.777043 ] [ 0.276147 0.679704 0.722957 ] [ 0.276147 0.820296 0.222957 ] [ 0.723853 0.320296 0.277043 ] [ 0.648981 0.686421 0.889112 ] [ 0.351019 0.186421 0.610888 ] [ 0.351019 0.313579 0.110888 ] [ 0.648981 0.813579 0.389112 ] [ 0.002325 0.850914 0.785632 ] [ 0.997675 0.350914 0.714368 ] [ 0.997675 0.149086 0.214368 ] [ 0.002325 0.649086 0.285632 ] [ 0.034113 0.264048 0.910443 ] [ 0.965887 0.764048 0.589557 ] [ 0.965887 0.735952 0.089557 ] [ 0.034113 0.235952 0.410443 ] [ 0.844912 0.200758 0.827485 ] [ 0.155088 0.700758 0.672515 ] [ 0.155088 0.799242 0.172515 ] [ 0.844912 0.299242 0.327485 ] [ 0.713795 0.26272 0.667527 ] [ 0.286205 0.76272 0.832473 ] [ 0.286205 0.73728 0.332473 ] [ 0.713795 0.23728 0.167527 ] [ 0.680779 0.853981 0.79017 ] [ 0.319221 0.353981 0.70983 ] [ 0.319221 0.146019 0.20983 ] [ 0.680779 0.646019 0.29017 ] [ 0.528607 0.751587 0.415765 ] [ 0.471393 0.251587 0.084235 ] [ 0.471393 0.248413 0.584235 ] [ 0.528607 0.748413 0.915765 ] [ 0.733242 0.768172 0.478264 ] [ 0.266758 0.268172 0.021736 ] [ 0.266758 0.231828 0.521736 ] [ 0.733242 0.731828 0.978264 ] [ 0.648455 0.146422 0.349076 ] [ 0.351545 0.646422 0.150924 ] [ 0.351545 0.853578 0.650924 ] [ 0.648455 0.353578 0.849076 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.6648624304 "source-unit" "angstrom" } "b" { "source-value" 4.7558127 "source-unit" "angstrom" } "c" { "source-value" 14.1490035012 "source-unit" "angstrom" } "beta" { "source-value" 93.4723827366 "source-unit" "degree" } }