{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-31m" } "basis-atom-coordinates" { "source-value" [ [ 0.827864 0.655728 0 ] [ 0.172136 0.827864 0 ] [ 0.172136 0.344272 0 ] [ 0.827864 0.172136 0 ] [ 0.344272 0.172136 0 ] [ 0.655728 0.827864 0 ] [ 0.171204 0.479177 0.767154 ] [ 0 0.673908 0.790094 ] [ 0.828796 0.307973 0.767154 ] [ 0.172037 0 0.804415 ] [ 0.828796 0.520823 0.232846 ] [ 0.673908 0.673908 0.209906 ] [ 0 0.827963 0.195585 ] [ 0 0.172037 0.804415 ] [ 0.479177 0.171204 0.767154 ] [ 0.171204 0.692027 0.232846 ] [ 0.326092 0 0.209906 ] [ 0.326092 0.326092 0.790094 ] [ 0.692027 0.171204 0.232846 ] [ 0.307973 0.828796 0.767154 ] [ 0.172037 0.172037 0.195585 ] [ 0.307973 0.479177 0.232846 ] [ 0.673908 0 0.790094 ] [ 0.520823 0.692027 0.767154 ] [ 0.827963 0.827963 0.804415 ] [ 0.479177 0.307973 0.232846 ] [ 0.520823 0.828796 0.232846 ] [ 0.692027 0.520823 0.767154 ] [ 0.827963 0 0.195585 ] [ 0 0.326092 0.209906 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.6466827831 "source-unit" "angstrom" } "c" { "source-value" 6.38817188 "source-unit" "angstrom" } }