{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I422" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.832872 0.667128 0.25 ] [ 0.832872 0.332872 0.75 ] [ 0.667128 0.167128 0.25 ] [ 0.667128 0.832872 0.75 ] [ 0.332872 0.167128 0.75 ] [ 0.332872 0.832872 0.25 ] [ 0.167128 0.667128 0.75 ] [ 0.167128 0.332872 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Al" "Al" "Al" "Al" "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" 8.69506650565 "source-unit" "angstrom" } "c" { "source-value" 6.73534867909 "source-unit" "angstrom" } }