{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-62m" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0 0 0 ] [ 0.402779 0.402779 0 ] [ 0.749059 0.749059 0.5 ] [ 0.597221 0 0 ] [ 0 0.250941 0.5 ] [ 0.250941 0 0.5 ] [ 0 0.597221 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Sr" "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" 9.22981483 "source-unit" "angstrom" } "c" { "source-value" 5.07947011 "source-unit" "angstrom" } }