{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.780324 ] [ 0 0 0.773725 ] [ 0 0 0.273725 ] [ 0.333333 0.666667 0.279047 ] [ 0.666667 0.333333 0.280324 ] [ 0.666667 0.333333 0.779047 ] [ 0.004121 0.332772 0.978657 ] [ 0.328651 0.995879 0.978657 ] [ 0.667228 0.671349 0.978657 ] [ 0.332772 0.328651 0.478657 ] [ 0.671349 0.004121 0.478657 ] [ 0.995879 0.667228 0.478657 ] [ 0.004383 0.336585 0.572868 ] [ 0.663415 0.667798 0.572868 ] [ 0.332202 0.995617 0.572868 ] [ 0.667798 0.004383 0.072868 ] [ 0.336585 0.332202 0.072868 ] [ 0.995617 0.663415 0.072868 ] [ 0.126095 0.216863 0.019045 ] [ 0.011916 0.338826 0.764469 ] [ 0.213223 0.448649 0.514532 ] [ 0.114182 0.57109 0.02161 ] [ 0.42891 0.543092 0.02161 ] [ 0.090767 0.873905 0.019045 ] [ 0.235425 0.786777 0.514532 ] [ 0.32691 0.988084 0.764469 ] [ 0.661174 0.67309 0.764469 ] [ 0.216863 0.090767 0.519045 ] [ 0.551351 0.764575 0.514532 ] [ 0.456908 0.885818 0.02161 ] [ 0.543092 0.114182 0.52161 ] [ 0.448649 0.235425 0.014532 ] [ 0.783137 0.909233 0.019045 ] [ 0.338826 0.32691 0.264469 ] [ 0.67309 0.011916 0.264469 ] [ 0.764575 0.213223 0.014532 ] [ 0.909233 0.126095 0.519045 ] [ 0.57109 0.456908 0.52161 ] [ 0.885818 0.42891 0.52161 ] [ 0.786777 0.551351 0.014532 ] [ 0.988084 0.661174 0.264469 ] [ 0.873905 0.783137 0.519045 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "O" "O" "O" "O" "O" "O" "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" } "a" { "source-value" 9.33654687 "source-unit" "angstrom" } "c" { "source-value" 9.21648875 "source-unit" "angstrom" } }