{ "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" [ [ 0.144729 0.796711 0.438642 ] [ 0.144729 0.203289 0.938642 ] [ 0.855271 0.203289 0.561358 ] [ 0.855271 0.796711 0.061358 ] [ 0 0.704775 0.75 ] [ 0 0.295225 0.25 ] [ 0.644729 0.296711 0.438642 ] [ 0.644729 0.703289 0.938642 ] [ 0.355271 0.703289 0.561358 ] [ 0.355271 0.296711 0.061358 ] [ 0.5 0.204775 0.75 ] [ 0.5 0.795225 0.25 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0 ] [ 0.93371 0.566296 0.007067 ] [ 0.06629 0.566296 0.492933 ] [ 0.06629 0.433704 0.992933 ] [ 0.93371 0.433704 0.507067 ] [ 0.910089 0.958787 0.397541 ] [ 0.089911 0.041213 0.602459 ] [ 0.089911 0.958787 0.102459 ] [ 0.910089 0.041213 0.897541 ] [ 0.43371 0.066296 0.007067 ] [ 0.56629 0.066296 0.492933 ] [ 0.56629 0.933704 0.992933 ] [ 0.43371 0.933704 0.507067 ] [ 0.410089 0.458787 0.397541 ] [ 0.589911 0.541213 0.602459 ] [ 0.589911 0.458787 0.102459 ] [ 0.410089 0.541213 0.897541 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Cl" "Cl" "Cl" "Cl" "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" 19.6056309488 "source-unit" "angstrom" } "b" { "source-value" 5.79809572247 "source-unit" "angstrom" } "c" { "source-value" 5.79233320821 "source-unit" "angstrom" } "beta" { "source-value" 106.766116213 "source-unit" "degree" } }