{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P321" } "basis-atom-coordinates" { "source-value" [ [ 0.357257 0 0 ] [ 0.689825 0 0.5 ] [ 0 0.357257 0 ] [ 0.310175 0.310175 0.5 ] [ 0 0.689825 0.5 ] [ 0.642743 0.642743 0 ] [ 0.666667 0.333333 0.495735 ] [ 0 0 0 ] [ 0.333333 0.666667 0.504265 ] [ 0.215529 0.090157 0.762158 ] [ 0.452923 0.227858 0.252856 ] [ 0.581153 0.121647 0.742258 ] [ 0.540493 0.418847 0.742258 ] [ 0.772142 0.225065 0.252856 ] [ 0.909843 0.125371 0.762158 ] [ 0.774935 0.547077 0.252856 ] [ 0.090157 0.215529 0.237842 ] [ 0.878353 0.459507 0.742258 ] [ 0.874629 0.784471 0.762158 ] [ 0.227858 0.452923 0.747144 ] [ 0.121647 0.581153 0.257742 ] [ 0.418847 0.540493 0.257742 ] [ 0.225065 0.772142 0.747144 ] [ 0.125371 0.909843 0.237842 ] [ 0.547077 0.774935 0.747144 ] [ 0.459507 0.878353 0.257742 ] [ 0.784471 0.874629 0.237842 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.88185401 "source-unit" "angstrom" } "c" { "source-value" 7.48515927 "source-unit" "angstrom" } }