{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.852113 0.240683 0.940442 ] [ 0.852113 0.759317 0.940442 ] [ 0.884543 0 0.545254 ] [ 0.883971 0.5 0.550516 ] [ 0.115457 0 0.454746 ] [ 0.116029 0.5 0.449484 ] [ 0.147887 0.759317 0.059558 ] [ 0.147887 0.240683 0.059558 ] [ 0.352113 0.740683 0.940442 ] [ 0.352113 0.259317 0.940442 ] [ 0.384543 0.5 0.545254 ] [ 0.383971 0 0.550516 ] [ 0.615457 0.5 0.454746 ] [ 0.616029 0 0.449484 ] [ 0.647887 0.259317 0.059558 ] [ 0.647887 0.740683 0.059558 ] [ 0.991421 0.5 0.882183 ] [ 0.9815 0 0.878543 ] [ 0.135734 0 0.831883 ] [ 0.140415 0.5 0.832449 ] [ 0.76515 0.5 0.754578 ] [ 0.985211 0.250131 0.737992 ] [ 0.985211 0.749869 0.737992 ] [ 0.620244 0.242432 0.672949 ] [ 0.620244 0.757568 0.672949 ] [ 0.761689 0.236595 0.623139 ] [ 0.761689 0.763405 0.623139 ] [ 0.238311 0.763405 0.376861 ] [ 0.238311 0.236595 0.376861 ] [ 0.379756 0.757568 0.327051 ] [ 0.379756 0.242432 0.327051 ] [ 0.014789 0.749869 0.262008 ] [ 0.014789 0.250131 0.262008 ] [ 0.23485 0.5 0.245422 ] [ 0.864266 0 0.168117 ] [ 0.859585 0.5 0.167551 ] [ 0.008579 0.5 0.117817 ] [ 0.0185 0 0.121457 ] [ 0.491421 0 0.882183 ] [ 0.4815 0.5 0.878543 ] [ 0.635734 0.5 0.831883 ] [ 0.640415 0 0.832449 ] [ 0.26515 0 0.754578 ] [ 0.485211 0.750131 0.737992 ] [ 0.485211 0.249869 0.737992 ] [ 0.120244 0.742432 0.672949 ] [ 0.120244 0.257568 0.672949 ] [ 0.261689 0.736595 0.623139 ] [ 0.261689 0.263405 0.623139 ] [ 0.738311 0.263405 0.376861 ] [ 0.738311 0.736595 0.376861 ] [ 0.879756 0.257568 0.327051 ] [ 0.879756 0.742432 0.327051 ] [ 0.514789 0.249869 0.262008 ] [ 0.514789 0.750131 0.262008 ] [ 0.73485 0 0.245422 ] [ 0.364266 0.5 0.168117 ] [ 0.359585 0 0.167551 ] [ 0.508579 0 0.117817 ] [ 0.5185 0.5 0.121457 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.105863 0.5 0.92546 ] [ 0.118058 0 0.929048 ] [ 0.744168 0.5 0.866216 ] [ 0.741731 0 0.894049 ] [ 0.879913 0 0.841205 ] [ 0.87195 0.5 0.829866 ] [ 0.989666 0.253343 0.861149 ] [ 0.989666 0.746657 0.861149 ] [ 0.114849 0.750232 0.799667 ] [ 0.114849 0.249768 0.799667 ] [ 0.744222 0.259967 0.731873 ] [ 0.744222 0.740033 0.731873 ] [ 0.995725 0.5 0.75629 ] [ 0.001942 0 0.761381 ] [ 0.634988 0.5 0.699774 ] [ 0.626567 0 0.700506 ] [ 0.763961 0.5 0.633088 ] [ 0.760313 0 0.615571 ] [ 0.877777 0.245266 0.669197 ] [ 0.877777 0.754734 0.669197 ] [ 0.007407 0.244811 0.633588 ] [ 0.007407 0.755189 0.633588 ] [ 0.636932 0.244368 0.57137 ] [ 0.636932 0.755632 0.57137 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0.5 ] [ 0.363068 0.755632 0.42863 ] [ 0.363068 0.244368 0.42863 ] [ 0.992593 0.755189 0.366412 ] [ 0.992593 0.244811 0.366412 ] [ 0.122223 0.754734 0.330803 ] [ 0.122223 0.245266 0.330803 ] [ 0.236039 0.5 0.366912 ] [ 0.239687 0 0.384429 ] [ 0.365012 0.5 0.300226 ] [ 0.373433 0 0.299494 ] [ 0.998058 0 0.238619 ] [ 0.004275 0.5 0.24371 ] [ 0.255778 0.740033 0.268127 ] [ 0.255778 0.259967 0.268127 ] [ 0.885151 0.750232 0.200333 ] [ 0.885151 0.249768 0.200333 ] [ 0.010334 0.746657 0.138851 ] [ 0.010334 0.253343 0.138851 ] [ 0.120087 0 0.158795 ] [ 0.12805 0.5 0.170134 ] [ 0.255832 0.5 0.133784 ] [ 0.258269 0 0.105951 ] [ 0.881942 0 0.070952 ] [ 0.894137 0.5 0.07454 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0.605863 0 0.92546 ] [ 0.618058 0.5 0.929048 ] [ 0.244168 0 0.866216 ] [ 0.241731 0.5 0.894049 ] [ 0.379913 0.5 0.841205 ] [ 0.37195 0 0.829866 ] [ 0.489666 0.753343 0.861149 ] [ 0.489666 0.246657 0.861149 ] [ 0.614849 0.250232 0.799667 ] [ 0.614849 0.749768 0.799667 ] [ 0.244222 0.759967 0.731873 ] [ 0.244222 0.240033 0.731873 ] [ 0.495725 0 0.75629 ] [ 0.501942 0.5 0.761381 ] [ 0.134988 0 0.699774 ] [ 0.126567 0.5 0.700506 ] [ 0.263961 0 0.633088 ] [ 0.260313 0.5 0.615571 ] [ 0.377777 0.745266 0.669197 ] [ 0.377777 0.254734 0.669197 ] [ 0.507407 0.744811 0.633588 ] [ 0.507407 0.255189 0.633588 ] [ 0.136932 0.744368 0.57137 ] [ 0.136932 0.255632 0.57137 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.863068 0.255632 0.42863 ] [ 0.863068 0.744368 0.42863 ] [ 0.492593 0.255189 0.366412 ] [ 0.492593 0.744811 0.366412 ] [ 0.622223 0.254734 0.330803 ] [ 0.622223 0.745266 0.330803 ] [ 0.736039 0 0.366912 ] [ 0.739687 0.5 0.384429 ] [ 0.865012 0 0.300226 ] [ 0.873433 0.5 0.299494 ] [ 0.498058 0.5 0.238619 ] [ 0.504275 0 0.24371 ] [ 0.755778 0.240033 0.268127 ] [ 0.755778 0.759967 0.268127 ] [ 0.385151 0.250232 0.200333 ] [ 0.385151 0.749768 0.200333 ] [ 0.510334 0.246657 0.138851 ] [ 0.510334 0.753343 0.138851 ] [ 0.620087 0.5 0.158795 ] [ 0.62805 0 0.170134 ] [ 0.755832 0 0.133784 ] [ 0.758269 0.5 0.105951 ] [ 0.381942 0.5 0.070952 ] [ 0.394137 0 0.07454 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" "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" 18.44948727 "source-unit" "angstrom" } "b" { "source-value" 7.86553311 "source-unit" "angstrom" } "c" { "source-value" 16.62102515 "source-unit" "angstrom" } "beta" { "source-value" 114.28817671 "source-unit" "degree" } }