{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.113964 0.306698 0.5 ] [ 0.306698 0.886036 0.5 ] [ 0.693302 0.113964 0.5 ] [ 0.886036 0.693302 0.5 ] [ 0.613964 0.806698 0 ] [ 0.806698 0.386036 0 ] [ 0.193302 0.613964 0 ] [ 0.386036 0.193302 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "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" 7.65093748972 "source-unit" "angstrom" } "c" { "source-value" 5.08585764839 "source-unit" "angstrom" } }