{ "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 0.149272 ] [ 0.5 0.5 0.850728 ] [ 0 0 0.649272 ] [ 0 0 0.350728 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.848455 ] [ 0 0 0.151545 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.348455 ] [ 0.5 0.5 0.651545 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Ca" "Ca" "F" "F" "F" "F" "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" 4.56249987117 "source-unit" "angstrom" } "c" { "source-value" 15.0696162959 "source-unit" "angstrom" } }