{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.750081 0.568502 0.229158 ] [ 0.249919 0.068502 0.770842 ] [ 0.22786 0.223694 0.346529 ] [ 0.77214 0.723694 0.653471 ] [ 0.263516 0.729999 0.450911 ] [ 0.736484 0.229999 0.549089 ] [ 0.28166 0.264066 0.10273 ] [ 0.71834 0.764066 0.89727 ] [ 0.694199 0.795971 0.018699 ] [ 0.073233 0.250593 0.16634 ] [ 0.457294 0.241148 0.195584 ] [ 0.227041 0.924031 0.358801 ] [ 0.227432 0.539186 0.358314 ] [ 0.919654 0.234121 0.435087 ] [ 0.517942 0.730837 0.513703 ] [ 0.482058 0.230837 0.486297 ] [ 0.080346 0.734121 0.564913 ] [ 0.772568 0.039186 0.641686 ] [ 0.772959 0.424031 0.641199 ] [ 0.542706 0.741148 0.804416 ] [ 0.926767 0.750593 0.83366 ] [ 0.305801 0.295971 0.981301 ] ] } "species" { "source-value" [ "K" "K" "Ti" "Ti" "P" "P" "C" "C" "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" 5.6345383 "source-unit" "angstrom" } "b" { "source-value" 6.41377642 "source-unit" "angstrom" } "c" { "source-value" 9.85624544 "source-unit" "angstrom" } "beta" { "source-value" 91.2797799 "source-unit" "degree" } }