{ "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" [ [ 0.333333 0.666667 0.418286 ] [ 0.333333 0.666667 0.081714 ] [ 0.333333 0.666667 0.827867 ] [ 0.666667 0.333333 0.581714 ] [ 0.666667 0.333333 0.918286 ] [ 0.666667 0.333333 0.327867 ] [ 0.666667 0.333333 0.172133 ] [ 0.333333 0.666667 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.672133 ] [ 0 0 0.810411 ] [ 0 0 0.310411 ] [ 0 0 0.189589 ] [ 0 0 0.689589 ] [ 0.333333 0.666667 0.546711 ] [ 0.333333 0.666667 0.953289 ] [ 0.666667 0.333333 0.046711 ] [ 0.666667 0.333333 0.453289 ] [ 0.161921 0.323842 0.155033 ] [ 0.704336 0.852168 0.75 ] [ 0.838079 0.676158 0.655033 ] [ 0.852168 0.147832 0.25 ] [ 0.161921 0.838079 0.344967 ] [ 0.161921 0.838079 0.155033 ] [ 0.838079 0.161921 0.655033 ] [ 0.323842 0.161921 0.655033 ] [ 0.838079 0.161921 0.844967 ] [ 0.852168 0.704336 0.25 ] [ 0.295664 0.147832 0.25 ] [ 0.323842 0.161921 0.844967 ] [ 0.147832 0.295664 0.75 ] [ 0.838079 0.676158 0.844967 ] [ 0.161921 0.323842 0.344967 ] [ 0.676158 0.838079 0.155033 ] [ 0.147832 0.852168 0.75 ] [ 0.676158 0.838079 0.344967 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ta" "Ta" "Ta" "Ta" "Cl" "Cl" "Cl" "Cl" "O" "O" "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" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 6.0453709318 "source-unit" "angstrom" } "c" { "source-value" 25.09960989 "source-unit" "angstrom" } }