{ "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" [ [ 0.509556 0.853725 0.404067 ] [ 0.490444 0.353725 0.095933 ] [ 0.490444 0.146275 0.595933 ] [ 0.509556 0.646275 0.904067 ] [ 0.073456 0.531969 0.272641 ] [ 0.926544 0.468031 0.727359 ] [ 0.926544 0.031969 0.227359 ] [ 0.073456 0.968031 0.772641 ] [ 0.201568 0.726147 0.603278 ] [ 0.160595 0.191889 0.426334 ] [ 0.839405 0.691889 0.073666 ] [ 0.060093 0.693609 0.944338 ] [ 0.201568 0.773853 0.103278 ] [ 0.60201 0.020033 0.808793 ] [ 0.939907 0.193609 0.555662 ] [ 0.39799 0.979967 0.191207 ] [ 0.535713 0.79255 0.681217 ] [ 0.839405 0.808111 0.573666 ] [ 0.939907 0.306391 0.055662 ] [ 0.798432 0.226147 0.896722 ] [ 0.798432 0.273853 0.396722 ] [ 0.39799 0.520033 0.691207 ] [ 0.060093 0.806391 0.444338 ] [ 0.60201 0.479967 0.308793 ] [ 0.535713 0.70745 0.181217 ] [ 0.464287 0.29255 0.818783 ] [ 0.464287 0.20745 0.318783 ] [ 0.160595 0.308111 0.926334 ] [ 0.124707 0.15956 0.517747 ] [ 0.244071 0.559814 0.629773 ] [ 0.557323 0.88006 0.206714 ] [ 0.009403 0.254724 0.866892 ] [ 0.990597 0.745276 0.133108 ] [ 0.348539 0.33047 0.900388 ] [ 0.875293 0.84044 0.482253 ] [ 0.083964 0.825731 0.35383 ] [ 0.669261 0.167793 0.341363 ] [ 0.755929 0.059814 0.870227 ] [ 0.790498 0.247138 0.996169 ] [ 0.348539 0.16953 0.400388 ] [ 0.244071 0.940186 0.129773 ] [ 0.009403 0.245276 0.366892 ] [ 0.381594 0.377874 0.735466 ] [ 0.330739 0.832207 0.658637 ] [ 0.990597 0.754724 0.633108 ] [ 0.651461 0.83047 0.599612 ] [ 0.916036 0.174269 0.64617 ] [ 0.209502 0.747138 0.503831 ] [ 0.557323 0.61994 0.706714 ] [ 0.442677 0.38006 0.293286 ] [ 0.618406 0.877874 0.764534 ] [ 0.083964 0.674269 0.85383 ] [ 0.669261 0.332207 0.841363 ] [ 0.209502 0.752862 0.003831 ] [ 0.618406 0.622126 0.264534 ] [ 0.124707 0.34044 0.017747 ] [ 0.755929 0.440186 0.370227 ] [ 0.790498 0.252862 0.496169 ] [ 0.875293 0.65956 0.982253 ] [ 0.651461 0.66953 0.099612 ] [ 0.381594 0.122126 0.235466 ] [ 0.330739 0.667793 0.158637 ] [ 0.916036 0.325731 0.14617 ] [ 0.442677 0.11994 0.793286 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ba" "Ba" "Ba" "Ba" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" 6.79400888156 "source-unit" "angstrom" } "b" { "source-value" 8.50327588 "source-unit" "angstrom" } "c" { "source-value" 14.5037110371 "source-unit" "angstrom" } "beta" { "source-value" 92.9948854537 "source-unit" "degree" } }