{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.75 ] [ 0.5 0 0.870692 ] [ 0.5 0 0.129308 ] [ 0 0.5 0.129308 ] [ 0 0.5 0.870692 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0 0.5 0.370692 ] [ 0 0.5 0.629308 ] [ 0.5 0 0.629308 ] [ 0.5 0 0.370692 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.91903 ] [ 0 0 0.194467 ] [ 0 0 0.805533 ] [ 0.5 0.5 0.08097 ] [ 0 0 0.41903 ] [ 0.5 0.5 0.694467 ] [ 0.5 0.5 0.305533 ] [ 0 0 0.58097 ] ] } "species" { "source-value" [ "Tl" "Tl" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 3.92580059332 "source-unit" "angstrom" } "c" { "source-value" 24.1132448106 "source-unit" "angstrom" } }