{ "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 0.75 ] [ 0 0 0.5 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0 ] [ 0 0.5 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.701107 0 0 ] [ 0 0.298893 0 ] [ 0 0.701107 0 ] [ 0.298893 0 0 ] [ 0 0 0.779054 ] [ 0 0 0.220946 ] [ 0.201107 0.5 0.5 ] [ 0.5 0.798893 0.5 ] [ 0.5 0.201107 0.5 ] [ 0.798893 0.5 0.5 ] [ 0.5 0.5 0.279054 ] [ 0.5 0.5 0.720946 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Y" "Y" "F" "F" "F" "F" "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" 7.30464294 "source-unit" "angstrom" } "c" { "source-value" 10.12368041 "source-unit" "angstrom" } }