{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.070842 ] [ 0.666667 0.333333 0.570842 ] [ 0.666667 0.333333 0.929158 ] [ 0.333333 0.666667 0.429158 ] [ 0.333333 0.666667 0.826472 ] [ 0.666667 0.333333 0.326472 ] [ 0.666667 0.333333 0.173528 ] [ 0.333333 0.666667 0.673528 ] [ 0.508944 0.017887 0.25 ] [ 0.491056 0.508944 0.75 ] [ 0.017887 0.508944 0.75 ] [ 0.982113 0.491056 0.25 ] [ 0.508944 0.491056 0.25 ] [ 0.491056 0.982113 0.75 ] [ 0.817898 0.635795 0.097448 ] [ 0.182102 0.817898 0.597448 ] [ 0.635795 0.817898 0.597448 ] [ 0.364205 0.182102 0.097448 ] [ 0.817898 0.182102 0.097448 ] [ 0.182102 0.364205 0.902552 ] [ 0.182102 0.817898 0.902552 ] [ 0.182102 0.364205 0.597448 ] [ 0.635795 0.817898 0.902552 ] [ 0.364205 0.182102 0.402552 ] [ 0.817898 0.635795 0.402552 ] [ 0.817898 0.182102 0.402552 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Mo" "Mo" "Mo" "Mo" "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" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 7.56708829448 "source-unit" "angstrom" } "c" { "source-value" 18.25843047 "source-unit" "angstrom" } }