{ "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 0 0 ] [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0.681741 0 0.5 ] [ 0.318259 0.318259 0.5 ] [ 0 0.681741 0.5 ] [ 0.318792 0 0 ] [ 0.681208 0.681208 0 ] [ 0 0.318792 0 ] [ 0.18025 0 0.5 ] [ 0.81975 0.81975 0.5 ] [ 0 0.18025 0.5 ] [ 0.442793 0 0.5 ] [ 0.557207 0.557207 0.5 ] [ 0 0.442793 0.5 ] [ 0.444492 0.24572 0 ] [ 0.801228 0.555508 0 ] [ 0.75428 0.198772 0 ] [ 0.198772 0.75428 0 ] [ 0.555508 0.801228 0 ] [ 0.24572 0.444492 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ir" "Ir" "Ir" "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" 9.59654147235 "source-unit" "angstrom" } "c" { "source-value" 3.26339389 "source-unit" "angstrom" } }