{ "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 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.5 0.5 0.789936 ] [ 0.775379 0.224621 0 ] [ 0.5 0.5 0.210064 ] [ 0.224621 0.224621 0 ] [ 0.224621 0.775379 0 ] [ 0.775379 0.775379 0 ] [ 0 0 0.289936 ] [ 0.275379 0.724621 0.5 ] [ 0 0 0.710064 ] [ 0.724621 0.724621 0.5 ] [ 0.724621 0.275379 0.5 ] [ 0.275379 0.275379 0.5 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Au" "Au" "Au" "Au" "Br" "Br" "Br" "Br" "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" 7.928497219 "source-unit" "angstrom" } "c" { "source-value" 11.7303531443 "source-unit" "angstrom" } }