{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3cm" } "basis-atom-coordinates" { "source-value" [ [ 0.621053 0 0.330056 ] [ 0.621053 0.621053 0.830056 ] [ 0 0.378947 0.830056 ] [ 0 0.621053 0.330056 ] [ 0.378947 0.378947 0.330056 ] [ 0.378947 0 0.830056 ] [ 0 0 0.595299 ] [ 0 0 0.095299 ] [ 0 0.207875 0.34507 ] [ 0.792125 0 0.84507 ] [ 0.207875 0.207875 0.84507 ] [ 0.792125 0.792125 0.34507 ] [ 0.207875 0 0.34507 ] [ 0 0.792125 0.84507 ] [ 0.333333 0.666667 0.080161 ] [ 0.666667 0.333333 0.580161 ] [ 0.666667 0.333333 0.080161 ] [ 0.333333 0.666667 0.580161 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cr" "Cr" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.29419473889 "source-unit" "angstrom" } "c" { "source-value" 6.16636839 "source-unit" "angstrom" } }