{ "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 ] [ 0 0 0.5 ] [ 0 0 0.083693 ] [ 0 0 0.916307 ] [ 0 0 0.78625 ] [ 0 0 0.21375 ] [ 0.5 0.5 0.583693 ] [ 0.5 0.5 0.416307 ] [ 0.5 0.5 0.28625 ] [ 0.5 0.5 0.71375 ] [ 0.5 0.5 0.833141 ] [ 0.5 0.5 0.166859 ] [ 0 0 0.333141 ] [ 0 0 0.666859 ] [ 0 0.5 0.944324 ] [ 0 0.5 0.055676 ] [ 0.5 0 0.055676 ] [ 0.5 0 0.944324 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0 0.444324 ] [ 0.5 0 0.555676 ] [ 0 0.5 0.555676 ] [ 0 0.5 0.444324 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Br" "Br" "Br" "Br" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.02776646868 "source-unit" "angstrom" } "c" { "source-value" 33.7420636694 "source-unit" "angstrom" } }