{ "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" [ [ 0.25 0.25 0 ] [ 0.75 0.25 0.5 ] [ 0 0.461137 0.75 ] [ 0 0.538863 0.25 ] [ 0.75 0.75 0 ] [ 0.25 0.75 0.5 ] [ 0.5 0.961137 0.75 ] [ 0.5 0.038863 0.25 ] [ 0.877799 0.5126 0.348992 ] [ 0.122201 0.5126 0.151008 ] [ 0.122201 0.4874 0.651008 ] [ 0.877799 0.4874 0.848992 ] [ 0.813582 0.848936 0.538998 ] [ 0.186418 0.848936 0.961002 ] [ 0.186418 0.151064 0.461002 ] [ 0.813582 0.151064 0.038998 ] [ 0.377799 0.0126 0.348992 ] [ 0.622201 0.0126 0.151008 ] [ 0.622201 0.9874 0.651008 ] [ 0.377799 0.9874 0.848992 ] [ 0.313582 0.348936 0.538998 ] [ 0.686418 0.348936 0.961002 ] [ 0.686418 0.651064 0.461002 ] [ 0.313582 0.651064 0.038998 ] [ 0.137408 0.962131 0.735024 ] [ 0.862592 0.962131 0.764976 ] [ 0.862592 0.037869 0.264976 ] [ 0.137408 0.037869 0.235024 ] [ 0.637408 0.462131 0.735024 ] [ 0.362592 0.462131 0.764976 ] [ 0.362592 0.537869 0.264976 ] [ 0.637408 0.537869 0.235024 ] [ 0.215145 0.952274 0.914137 ] [ 0.784855 0.952274 0.585863 ] [ 0.784855 0.047726 0.085863 ] [ 0.215145 0.047726 0.414137 ] [ 0.191081 0.866346 0.637572 ] [ 0.808919 0.866346 0.862428 ] [ 0.808919 0.133654 0.362428 ] [ 0.191081 0.133654 0.137572 ] [ 0.041872 0.231246 0.629119 ] [ 0.958128 0.231246 0.870881 ] [ 0.958128 0.768754 0.370881 ] [ 0.041872 0.768754 0.129119 ] [ 0.086828 0.71499 0.757746 ] [ 0.913172 0.71499 0.742254 ] [ 0.913172 0.28501 0.242254 ] [ 0.086828 0.28501 0.257746 ] [ 0.888645 0.345219 0.903772 ] [ 0.111355 0.345219 0.596228 ] [ 0.111355 0.654781 0.096228 ] [ 0.888645 0.654781 0.403772 ] [ 0.715145 0.452274 0.914137 ] [ 0.284855 0.452274 0.585863 ] [ 0.284855 0.547726 0.085863 ] [ 0.715145 0.547726 0.414137 ] [ 0.691081 0.366346 0.637572 ] [ 0.308919 0.366346 0.862428 ] [ 0.308919 0.633654 0.362428 ] [ 0.691081 0.633654 0.137572 ] [ 0.541872 0.731246 0.629119 ] [ 0.458128 0.731246 0.870881 ] [ 0.458128 0.268754 0.370881 ] [ 0.541872 0.268754 0.129119 ] [ 0.586828 0.21499 0.757746 ] [ 0.413172 0.21499 0.742254 ] [ 0.413172 0.78501 0.242254 ] [ 0.586828 0.78501 0.257746 ] [ 0.388645 0.845219 0.903772 ] [ 0.611355 0.845219 0.596228 ] [ 0.611355 0.154781 0.096228 ] [ 0.388645 0.154781 0.403772 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" "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" 16.78248402 "source-unit" "angstrom" } "b" { "source-value" 5.58080974 "source-unit" "angstrom" } "c" { "source-value" 11.03745195 "source-unit" "angstrom" } "beta" { "source-value" 104.55943427 "source-unit" "degree" } }