{ "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" [ [ 0.274338 0 0.437249 ] [ 0.725662 0 0.562751 ] [ 0.774338 0.5 0.437249 ] [ 0.225662 0.5 0.562751 ] [ 0.105737 0 0.903078 ] [ 0.894263 0 0.096922 ] [ 0.721632 0.5 0.771137 ] [ 0.278368 0.5 0.228863 ] [ 0.605737 0.5 0.903078 ] [ 0.394263 0.5 0.096922 ] [ 0.221632 0 0.771137 ] [ 0.778368 0 0.228863 ] [ 0.18262 0 0.221701 ] [ 0.321664 0 0.143592 ] [ 0.866495 0.5 0.651754 ] [ 0.073669 0.5 0.977193 ] [ 0.926331 0.5 0.022807 ] [ 0.678336 0 0.856408 ] [ 0.81738 0 0.778299 ] [ 0.133505 0.5 0.348246 ] [ 0.68262 0.5 0.221701 ] [ 0.821664 0.5 0.143592 ] [ 0.366495 0 0.651754 ] [ 0.573669 0 0.977193 ] [ 0.426331 0 0.022807 ] [ 0.178336 0.5 0.856408 ] [ 0.31738 0.5 0.778299 ] [ 0.633505 0 0.348246 ] [ 0.927746 0 0.529834 ] [ 0.072254 0 0.470166 ] [ 0.427746 0.5 0.529834 ] [ 0.572254 0.5 0.470166 ] ] } "species" { "source-value" [ "In" "In" "In" "In" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 21.2588105687 "source-unit" "angstrom" } "b" { "source-value" 4.17206328544 "source-unit" "angstrom" } "c" { "source-value" 18.6939321735 "source-unit" "angstrom" } "beta" { "source-value" 144.72635174 "source-unit" "degree" } }