{ "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" [ [ 0.25 0.75 0.5 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.5 ] [ 0.75 0.25 0.5 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.5 ] [ 0 0.5 0 ] [ 0.75 0.25 0 ] [ 0.25 0.25 0 ] [ 0.5 0 0 ] [ 0.25 0.75 0 ] [ 0.75 0.75 0 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.233139 0.5 0.215344 ] [ 0.009036 0.263598 0.785872 ] [ 0.009036 0.736402 0.785872 ] [ 0.759952 0 0.776532 ] [ 0.240048 0 0.223468 ] [ 0.990964 0.263598 0.214128 ] [ 0.990964 0.736402 0.214128 ] [ 0.766861 0.5 0.784656 ] [ 0.733139 0 0.215344 ] [ 0.509036 0.763598 0.785872 ] [ 0.509036 0.236402 0.785872 ] [ 0.259952 0.5 0.776532 ] [ 0.740048 0.5 0.223468 ] [ 0.490964 0.763598 0.214128 ] [ 0.490964 0.236402 0.214128 ] [ 0.266861 0 0.784656 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" 10.28563033 "source-unit" "angstrom" } "b" { "source-value" 5.93258251 "source-unit" "angstrom" } "c" { "source-value" 5.96188262 "source-unit" "angstrom" } "beta" { "source-value" 124.85353449 "source-unit" "degree" } }