{ "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 0.854761 ] [ 0.5 0.5 0.145239 ] [ 0 0 0.354761 ] [ 0 0 0.645239 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0 0.154727 ] [ 0 0 0.845273 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.654727 ] [ 0.5 0.5 0.345273 ] [ 0.5 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ir" "Ir" "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" 4.06299534 "source-unit" "angstrom" } "c" { "source-value" 13.49097152 "source-unit" "angstrom" } }