{ "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 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0 ] [ 0.25 0.25 0 ] [ 0 0.5 0 ] [ 0.75 0.25 0.5 ] [ 0.25 0.25 0.5 ] [ 0 0.5 0.5 ] [ 0.25 0.75 0.5 ] [ 0.75 0.75 0.5 ] [ 0.5 0 0.5 ] [ 0.257291 0 0.273949 ] [ 0.749895 0.5 0.719408 ] [ 0.985544 0.730877 0.714755 ] [ 0.014456 0.730877 0.285245 ] [ 0.014456 0.269123 0.285245 ] [ 0.485544 0.769123 0.714755 ] [ 0.750105 0 0.280592 ] [ 0.742709 0 0.726051 ] [ 0.757291 0.5 0.273949 ] [ 0.249895 0 0.719408 ] [ 0.485544 0.230877 0.714755 ] [ 0.514456 0.230877 0.285245 ] [ 0.514456 0.769123 0.285245 ] [ 0.985544 0.269123 0.714755 ] [ 0.250105 0.5 0.280592 ] [ 0.242709 0.5 0.726051 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 10.19645166 "source-unit" "angstrom" } "b" { "source-value" 5.95908852 "source-unit" "angstrom" } "c" { "source-value" 6.00757989 "source-unit" "angstrom" } "beta" { "source-value" 125.87977735 "source-unit" "degree" } }