{ "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" [ [ 0.02152 0.783057 0.983555 ] [ 0.02152 0.716943 0.483555 ] [ 0.124261 0.664962 0.86988 ] [ 0.142846 0.90193 0.879411 ] [ 0.124261 0.835038 0.36988 ] [ 0.142846 0.59807 0.379411 ] [ 0.159234 0.916953 0.639305 ] [ 0.159234 0.583047 0.139305 ] [ 0.286702 0.050327 0.545396 ] [ 0.286702 0.449673 0.045396 ] [ 0.392667 0.945813 0.670298 ] [ 0.392667 0.554187 0.170298 ] [ 0.607333 0.445813 0.829702 ] [ 0.607333 0.054187 0.329702 ] [ 0.713298 0.550327 0.954604 ] [ 0.713298 0.949673 0.454604 ] [ 0.840766 0.416953 0.860695 ] [ 0.840766 0.083047 0.360695 ] [ 0.857154 0.40193 0.620589 ] [ 0.875739 0.164962 0.63012 ] [ 0.857154 0.09807 0.120589 ] [ 0.875739 0.335038 0.13012 ] [ 0.97848 0.283057 0.516445 ] [ 0.97848 0.216943 0.016445 ] [ 0.134255 0.77892 0.928777 ] [ 0.134255 0.72108 0.428777 ] [ 0.287459 0.933907 0.602246 ] [ 0.287459 0.566093 0.102246 ] [ 0.712541 0.433907 0.897754 ] [ 0.712541 0.066093 0.397754 ] [ 0.865745 0.27892 0.571223 ] [ 0.865745 0.22108 0.071223 ] [ 0.335293 0.742501 0.517215 ] [ 0.335293 0.757499 0.017215 ] [ 0.664707 0.242501 0.982785 ] [ 0.664707 0.257499 0.482785 ] [ 0.223803 0.278995 0.820577 ] [ 0.223803 0.221005 0.320577 ] [ 0.292143 0.514338 0.658471 ] [ 0.292143 0.985662 0.158471 ] [ 0.707857 0.014338 0.841529 ] [ 0.707857 0.485662 0.341529 ] [ 0.776197 0.778995 0.679423 ] [ 0.776197 0.721005 0.179423 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.62442068 "source-unit" "angstrom" } "b" { "source-value" 7.55247375 "source-unit" "angstrom" } "c" { "source-value" 11.61265256 "source-unit" "angstrom" } "beta" { "source-value" 93.38853339 "source-unit" "degree" } }