{ "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" [ [ 0.5 0.5 0.169249 ] [ 0.5 0.5 0.830751 ] [ 0 0 0.669249 ] [ 0 0 0.330751 ] [ 0 0 0.059869 ] [ 0 0 0.940131 ] [ 0.5 0.5 0.559869 ] [ 0.5 0.5 0.440131 ] [ 0 0 0.816733 ] [ 0 0 0.183267 ] [ 0.5 0.5 0.316733 ] [ 0.5 0.5 0.683267 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Br" "Br" "Br" "Br" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.39929326628 "source-unit" "angstrom" } "c" { "source-value" 20.1585322911 "source-unit" "angstrom" } }