{ "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 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0.899064 ] [ 0.5 0.5 0.100936 ] [ 0 0 0.399064 ] [ 0 0 0.600936 ] [ 0 0 0.81054 ] [ 0 0 0.18946 ] [ 0.5 0.5 0.31054 ] [ 0.5 0.5 0.68946 ] [ 0.5 0 0.055751 ] [ 0 0.5 0.944249 ] [ 0 0.5 0.055751 ] [ 0.5 0 0.944249 ] [ 0 0.5 0.555751 ] [ 0.5 0 0.444249 ] [ 0.5 0 0.555751 ] [ 0 0.5 0.444249 ] ] } "species" { "source-value" [ "Y" "Y" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Se" "Se" "Se" "Se" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.90326664722 "source-unit" "angstrom" } "c" { "source-value" 24.9749670376 "source-unit" "angstrom" } }