{ "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 0.180923 ] [ 0 0 0.819077 ] [ 0 0 0 ] [ 0.5 0.5 0.680923 ] [ 0.5 0.5 0.319077 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.899676 ] [ 0.5 0.5 0.100324 ] [ 0 0 0.399676 ] [ 0 0 0.600324 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.801779 ] [ 0.5 0.5 0.198221 ] [ 0 0.5 0.903754 ] [ 0.5 0 0.903754 ] [ 0.5 0 0.096246 ] [ 0 0.5 0.096246 ] [ 0 0 0.5 ] [ 0 0 0.301779 ] [ 0 0 0.698221 ] [ 0.5 0 0.403754 ] [ 0 0.5 0.403754 ] [ 0 0.5 0.596246 ] [ 0.5 0 0.596246 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Zr" "Zr" "Zr" "Zr" "S" "S" "S" "S" "S" "S" "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" 5.04089258 "source-unit" "angstrom" } "c" { "source-value" 25.84897945 "source-unit" "angstrom" } }