{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.243528 0.792278 0.25 ] [ 0.451249 0.243528 0.75 ] [ 0.548751 0.792278 0.75 ] [ 0.792278 0.548751 0.75 ] [ 0.756472 0.548751 0.25 ] [ 0.243528 0.451249 0.75 ] [ 0.792278 0.243528 0.25 ] [ 0.756472 0.207722 0.75 ] [ 0.207722 0.451249 0.25 ] [ 0.207722 0.756472 0.75 ] [ 0.548751 0.756472 0.25 ] [ 0.451249 0.207722 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.807669 0 0.25 ] [ 0.807669 0.807669 0.75 ] [ 0 0.807669 0.25 ] [ 0.192331 0 0.75 ] [ 0.192331 0.192331 0.25 ] [ 0 0.192331 0.75 ] [ 0.171941 0 0.25 ] [ 0.333333 0.666667 0 ] [ 0 0.318133 0.526073 ] [ 0.828059 0 0.75 ] [ 0.681867 0.681867 0.973927 ] [ 0.318133 0 0.973927 ] [ 0 0.171941 0.25 ] [ 0 0.681867 0.473927 ] [ 0 0.681867 0.026073 ] [ 0 0.467623 0.75 ] [ 0.318133 0.318133 0.026073 ] [ 0.828059 0.828059 0.25 ] [ 0.467623 0 0.75 ] [ 0.681867 0 0.026073 ] [ 0.666667 0.333333 0.5 ] [ 0.666667 0.333333 0 ] [ 0.681867 0 0.473927 ] [ 0.532377 0.532377 0.75 ] [ 0.467623 0.467623 0.25 ] [ 0.318133 0 0.526073 ] [ 0.681867 0.681867 0.526073 ] [ 0 0.318133 0.973927 ] [ 0.333333 0.666667 0.5 ] [ 0.318133 0.318133 0.473927 ] [ 0 0.532377 0.25 ] [ 0.532377 0 0.25 ] [ 0 0.828059 0.75 ] [ 0.171941 0.171941 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.3284136981 "source-unit" "angstrom" } "c" { "source-value" 9.13561628 "source-unit" "angstrom" } }