{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0.5 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0.5 0 ] [ 0.25 0.75 0.5 ] [ 0.75 0.75 0.5 ] [ 0.5 0 0 ] [ 0.75 0.25 0.5 ] [ 0.25 0.25 0.5 ] [ 0.750064 0.5 0.726648 ] [ 0.761204 0 0.753877 ] [ 0.006667 0.233362 0.242784 ] [ 0.249936 0.5 0.273352 ] [ 0.006667 0.766638 0.242784 ] [ 0.238796 0 0.246123 ] [ 0.993333 0.766638 0.757216 ] [ 0.993333 0.233362 0.757216 ] [ 0.250064 0 0.726648 ] [ 0.261204 0.5 0.753877 ] [ 0.506667 0.733362 0.242784 ] [ 0.749936 0 0.273352 ] [ 0.506667 0.266638 0.242784 ] [ 0.738796 0.5 0.246123 ] [ 0.493333 0.266638 0.757216 ] [ 0.493333 0.733362 0.757216 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 10.41596542 "source-unit" "angstrom" } "b" { "source-value" 5.97980055 "source-unit" "angstrom" } "c" { "source-value" 5.9712271 "source-unit" "angstrom" } "beta" { "source-value" 125.02085795 "source-unit" "degree" } }