{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4mm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.621276 ] [ 0 0.5 0.873745 ] [ 0 0.5 0.621276 ] [ 0.5 0 0.873745 ] [ 0.5 0 0.122956 ] [ 0 0.5 0.370595 ] [ 0 0.5 0.122956 ] [ 0.5 0 0.370595 ] [ 0 0 0.252153 ] [ 0.5 0.5 0.481267 ] [ 0 0 0.7341 ] [ 0.5 0.5 0.003553 ] [ 0.5 0.5 0.246967 ] [ 0 0 0.495602 ] [ 0.5 0.5 0.761794 ] [ 0 0 0.010767 ] [ 0.5 0.5 0.125382 ] [ 0.247345 0.752655 0.252743 ] [ 0.247345 0.247345 0.252743 ] [ 0 0 0.37249 ] [ 0 0 0.135794 ] [ 0.752655 0.752655 0.252743 ] [ 0.752655 0.247345 0.252743 ] [ 0.741364 0.258636 0.490212 ] [ 0.741364 0.741364 0.490212 ] [ 0.5 0.5 0.365935 ] [ 0.258636 0.258636 0.490212 ] [ 0.258636 0.741364 0.490212 ] [ 0.246747 0.753253 0.752021 ] [ 0.246747 0.246747 0.752021 ] [ 0 0 0.617835 ] [ 0.753253 0.753253 0.752021 ] [ 0.753253 0.246747 0.752021 ] [ 0.754652 0.245348 0.01323 ] [ 0.754652 0.754652 0.01323 ] [ 0.5 0.5 0.887047 ] [ 0.245348 0.245348 0.01323 ] [ 0.245348 0.754652 0.01323 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Fe" "Fe" "Fe" "Fe" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.60291237 "source-unit" "angstrom" } "c" { "source-value" 16.00790726 "source-unit" "angstrom" } }