{ "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" [ [ 0.249321 0.983552 0.247961 ] [ 0.016448 0.265769 0.247961 ] [ 0.333333 0.666667 0.995073 ] [ 0.333333 0.666667 0.503524 ] [ 0.265769 0.249321 0.747961 ] [ 0.734231 0.750679 0.247961 ] [ 0.666667 0.333333 0.495073 ] [ 0.666667 0.333333 0.003524 ] [ 0.983552 0.734231 0.747961 ] [ 0.750679 0.016448 0.747961 ] [ 0.032099 0.622728 0.251698 ] [ 0.590629 0.967901 0.251698 ] [ 0.377272 0.409371 0.251698 ] [ 0.622728 0.590629 0.751698 ] [ 0.409371 0.032099 0.751698 ] [ 0.967901 0.377272 0.751698 ] [ 0 0 0.431888 ] [ 0 0 0.931888 ] [ 0.08123 0.734063 0.069412 ] [ 0.088302 0.7288 0.438807 ] [ 0.130302 0.53665 0.245139 ] [ 0.146076 0.496825 0.753321 ] [ 0.350749 0.853924 0.753321 ] [ 0.406349 0.869698 0.245139 ] [ 0.2712 0.359502 0.438807 ] [ 0.265937 0.347167 0.069412 ] [ 0.46335 0.593651 0.245139 ] [ 0.503175 0.649251 0.753321 ] [ 0.640498 0.911698 0.438807 ] [ 0.652833 0.91877 0.069412 ] [ 0.359502 0.088302 0.938807 ] [ 0.347167 0.08123 0.569412 ] [ 0.496825 0.350749 0.253321 ] [ 0.53665 0.406349 0.745139 ] [ 0.7288 0.640498 0.938807 ] [ 0.734063 0.652833 0.569412 ] [ 0.593651 0.130302 0.745139 ] [ 0.649251 0.146076 0.253321 ] [ 0.853924 0.503175 0.253321 ] [ 0.869698 0.46335 0.745139 ] [ 0.91877 0.265937 0.569412 ] [ 0.911698 0.2712 0.938807 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "P" "P" "Cl" "Cl" "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" 9.82756391774 "source-unit" "angstrom" } "c" { "source-value" 6.76295874 "source-unit" "angstrom" } }