{ "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 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.230386 0.75 ] [ 0 0.769614 0.25 ] [ 0.5 0.730386 0.75 ] [ 0.5 0.269614 0.25 ] [ 0.789633 0.163116 0.038915 ] [ 0 0.393076 0.75 ] [ 0.210367 0.163116 0.461085 ] [ 0.210367 0.836884 0.961085 ] [ 0 0.606924 0.25 ] [ 0.789633 0.836884 0.538915 ] [ 0.289633 0.663116 0.038915 ] [ 0.5 0.893076 0.75 ] [ 0.710367 0.663116 0.461085 ] [ 0.710367 0.336884 0.961085 ] [ 0.5 0.106924 0.25 ] [ 0.289633 0.336884 0.538915 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "N" "N" "N" "N" "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" 7.45569068 "source-unit" "angstrom" } "b" { "source-value" 7.06389076 "source-unit" "angstrom" } "c" { "source-value" 3.95015441 "source-unit" "angstrom" } "beta" { "source-value" 117.49008079 "source-unit" "degree" } }