{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0 0 0.646941 ] [ 0 0 0.353059 ] [ 0.333333 0.666667 0.576042 ] [ 0.666667 0.333333 0.423958 ] [ 0.333333 0.666667 0.286539 ] [ 0.666667 0.333333 0.713461 ] [ 0.333333 0.666667 0.93209 ] [ 0.666667 0.333333 0.06791 ] ] } "species" { "source-value" [ "Li" "Ti" "Ti" "Ti" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.57712424 "source-unit" "angstrom" } "c" { "source-value" 22.61088539 "source-unit" "angstrom" } }