{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.894219 0.214506 0.418494 ] [ 0.894219 0.785494 0.918494 ] [ 0.105781 0.214506 0.081506 ] [ 0.105781 0.785494 0.581506 ] [ 0.394219 0.714506 0.418494 ] [ 0.394219 0.285494 0.918494 ] [ 0.605781 0.714506 0.081506 ] [ 0.605781 0.285494 0.581506 ] [ 0 0.961219 0.25 ] [ 0 0.038781 0.75 ] [ 0.5 0.461219 0.25 ] [ 0.5 0.538781 0.75 ] [ 0.92149 0.3829 0.060429 ] [ 0.92149 0.6171 0.560429 ] [ 0.785696 0.93351 0.177172 ] [ 0.785696 0.06649 0.677172 ] [ 0.214304 0.93351 0.322828 ] [ 0.214304 0.06649 0.822828 ] [ 0.07851 0.3829 0.439571 ] [ 0.07851 0.6171 0.939571 ] [ 0.42149 0.8829 0.060429 ] [ 0.42149 0.1171 0.560429 ] [ 0.285696 0.43351 0.177172 ] [ 0.285696 0.56649 0.677172 ] [ 0.714304 0.43351 0.322828 ] [ 0.714304 0.56649 0.822828 ] [ 0.57851 0.8829 0.439571 ] [ 0.57851 0.1171 0.939571 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.03126778 "source-unit" "angstrom" } "b" { "source-value" 5.66670978 "source-unit" "angstrom" } "c" { "source-value" 5.83137679 "source-unit" "angstrom" } "beta" { "source-value" 102.14005029 "source-unit" "degree" } }