{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.12648 0.701854 0.5 ] [ 0.87352 0.298146 0.5 ] [ 0.701854 0.87352 0.5 ] [ 0.298146 0.12648 0.5 ] [ 0.833845 0.593217 0 ] [ 0 0 0 ] [ 0.593217 0.166155 0 ] [ 0.406783 0.833845 0 ] [ 0.166155 0.406783 0 ] [ 0.589802 0.151197 0.5 ] [ 0.26632 0.60519 0 ] [ 0.787406 0.05581 0 ] [ 0.212594 0.94419 0 ] [ 0.60519 0.73368 0 ] [ 0.05581 0.212594 0 ] [ 0.73368 0.39481 0 ] [ 0.848804 0.589802 0.5 ] [ 0.410198 0.848804 0.5 ] [ 0.151197 0.410198 0.5 ] [ 0.39481 0.26632 0 ] [ 0.94419 0.787406 0 ] ] } "species" { "source-value" [ "Ba" "La" "La" "La" "La" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 8.72658439534 "source-unit" "angstrom" } "c" { "source-value" 3.87367739 "source-unit" "angstrom" } }