{ "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" [ [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0.820484 0.820484 0.871931 ] [ 0.179516 0 0.871931 ] [ 0.820484 0 0.128069 ] [ 0.179516 0.179516 0.128069 ] [ 0 0.179516 0.871931 ] [ 0 0.820484 0.128069 ] [ 0.390178 0 0.695958 ] [ 0.609822 0.609822 0.695958 ] [ 0.417586 0.208793 0 ] [ 0.791207 0.582414 0 ] [ 0.208793 0.791207 0 ] [ 0.582414 0.791207 0 ] [ 0.797614 0 0.686737 ] [ 0.202386 0 0.313263 ] [ 0 0.609822 0.304042 ] [ 0.609822 0 0.304042 ] [ 0 0.390178 0.695958 ] [ 0.390178 0.390178 0.304042 ] [ 0 0.797614 0.686737 ] [ 0.208793 0.417586 0 ] [ 0.791207 0.208793 0 ] [ 0.202386 0.202386 0.686737 ] [ 0 0.202386 0.313263 ] [ 0.797614 0.797614 0.313263 ] ] } "species" { "source-value" [ "K" "K" "W" "W" "W" "W" "W" "W" "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" 9.53789555419 "source-unit" "angstrom" } "c" { "source-value" 8.55695492 "source-unit" "angstrom" } }