{ "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" [ [ 0.01983 0.937534 0.655831 ] [ 0.48017 0.437534 0.344169 ] [ 0.98017 0.062466 0.344169 ] [ 0.51983 0.562466 0.655831 ] [ 0.340884 0.924049 0.497181 ] [ 0.159116 0.424049 0.502819 ] [ 0.659116 0.075951 0.502819 ] [ 0.840884 0.575951 0.497181 ] [ 0.009738 0.548067 0.196025 ] [ 0.490262 0.048067 0.803975 ] [ 0.990262 0.451933 0.803975 ] [ 0.509738 0.951933 0.196025 ] [ 0.152703 0.982434 0.008466 ] [ 0.347297 0.482434 0.991534 ] [ 0.847297 0.017566 0.991534 ] [ 0.652703 0.517566 0.008466 ] [ 0.244584 0.754757 0.776049 ] [ 0.255416 0.254757 0.223951 ] [ 0.755416 0.245243 0.223951 ] [ 0.744584 0.745243 0.776049 ] [ 0.233859 0.736382 0.248339 ] [ 0.266141 0.236382 0.751661 ] [ 0.766141 0.263618 0.751661 ] [ 0.733859 0.763618 0.248339 ] [ 0.340833 0.81393 0.289124 ] [ 0.159167 0.31393 0.710876 ] [ 0.659167 0.18607 0.710876 ] [ 0.840833 0.68607 0.289124 ] [ 0.220463 0.821809 0.661634 ] [ 0.279537 0.321809 0.338366 ] [ 0.147942 0.738143 0.853652 ] [ 0.779537 0.178191 0.338366 ] [ 0.891064 0.902626 0.501266 ] [ 0.608936 0.402626 0.498734 ] [ 0.108936 0.097374 0.498734 ] [ 0.391064 0.597374 0.501266 ] [ 0.505451 0.898881 0.614474 ] [ 0.994549 0.398881 0.385526 ] [ 0.494549 0.101119 0.385526 ] [ 0.005451 0.601119 0.614474 ] [ 0.717089 0.835084 0.13443 ] [ 0.782911 0.335084 0.86557 ] [ 0.282911 0.164916 0.86557 ] [ 0.217089 0.664916 0.13443 ] [ 0.986682 0.841407 0.079116 ] [ 0.513318 0.341407 0.920884 ] [ 0.013318 0.158593 0.920884 ] [ 0.486682 0.658593 0.079116 ] [ 0.859532 0.790301 0.812751 ] [ 0.640468 0.290301 0.187249 ] [ 0.140468 0.209699 0.187249 ] [ 0.359532 0.709699 0.812751 ] [ 0.633879 0.77111 0.322557 ] [ 0.866121 0.27111 0.677443 ] [ 0.366121 0.22889 0.677443 ] [ 0.133879 0.72889 0.322557 ] [ 0.647942 0.761857 0.853652 ] [ 0.852058 0.261857 0.146348 ] [ 0.352058 0.238143 0.146348 ] [ 0.720463 0.678191 0.661634 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" 11.2158417255 "source-unit" "angstrom" } "b" { "source-value" 6.65770561 "source-unit" "angstrom" } "c" { "source-value" 11.2756235922 "source-unit" "angstrom" } "beta" { "source-value" 90.3064786973 "source-unit" "degree" } }