{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.474284 0.745755 0.04817 ] [ 0.025716 0.745755 0.95183 ] [ 0.525716 0.254245 0.95183 ] [ 0.974284 0.254245 0.04817 ] [ 0.305401 0.4048 0.168767 ] [ 0.194599 0.4048 0.831233 ] [ 0.694599 0.5952 0.831233 ] [ 0.805401 0.5952 0.168767 ] [ 0.427572 0.83887 0.573079 ] [ 0.072428 0.83887 0.426921 ] [ 0.572428 0.16113 0.426921 ] [ 0.927572 0.16113 0.573079 ] [ 0.602446 0.638489 0.381835 ] [ 0.897554 0.638489 0.618165 ] [ 0.397554 0.361511 0.618165 ] [ 0.102446 0.361511 0.381835 ] [ 0.269723 0.923109 0.224176 ] [ 0.230277 0.923109 0.775824 ] [ 0.730277 0.076891 0.775824 ] [ 0.769723 0.076891 0.224176 ] [ 0.38738 0.420863 0.014767 ] [ 0.11262 0.420863 0.985233 ] [ 0.61262 0.579137 0.985233 ] [ 0.88738 0.579137 0.014767 ] [ 0.636376 0.67344 0.237839 ] [ 0.863624 0.67344 0.762161 ] [ 0.363624 0.32656 0.762161 ] [ 0.136376 0.32656 0.237839 ] [ 0.38996 0.976467 0.90045 ] [ 0.11004 0.976467 0.09955 ] [ 0.61004 0.023533 0.09955 ] [ 0.88996 0.023533 0.90045 ] [ 0.326328 0.722041 0.154493 ] [ 0.173672 0.722041 0.845507 ] [ 0.673672 0.277959 0.845507 ] [ 0.826328 0.277959 0.154493 ] [ 0.75 0.529463 0.5 ] [ 0.25 0.470537 0.5 ] [ 0.750915 0.143683 0.372885 ] [ 0.749085 0.143683 0.627115 ] [ 0.950075 0.845264 0.555601 ] [ 0.549925 0.845264 0.444399 ] [ 0.049925 0.154736 0.444399 ] [ 0.450075 0.154736 0.555601 ] [ 0.887047 0.886349 0.243648 ] [ 0.612953 0.886349 0.756352 ] [ 0.112953 0.113651 0.756352 ] [ 0.387047 0.113651 0.243648 ] [ 0.986382 0.554821 0.352824 ] [ 0.513618 0.554821 0.647176 ] [ 0.013618 0.445179 0.647176 ] [ 0.486382 0.445179 0.352824 ] [ 0.250915 0.856317 0.372885 ] [ 0.249085 0.856317 0.627115 ] ] } "species" { "source-value" [ "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.5562096545 "source-unit" "angstrom" } "b" { "source-value" 6.89778951 "source-unit" "angstrom" } "c" { "source-value" 10.960011638 "source-unit" "angstrom" } "beta" { "source-value" 111.589972417 "source-unit" "degree" } }