{ "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 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.339796 ] [ 0 0 0.660204 ] [ 0.5 0.5 0.839796 ] [ 0.5 0.5 0.160204 ] [ 0.205713 0.205713 0 ] [ 0.205713 0.794287 0 ] [ 0.794287 0.794287 0 ] [ 0.794287 0.205713 0 ] [ 0.705713 0.705713 0.5 ] [ 0.705713 0.294287 0.5 ] [ 0.294287 0.294287 0.5 ] [ 0.294287 0.705713 0.5 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Pd" "Pd" "I" "I" "I" "I" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.53098194204 "source-unit" "angstrom" } "c" { "source-value" 9.01909029197 "source-unit" "angstrom" } }