{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.764485 0.704538 0 ] [ 0.295462 0.764485 0 ] [ 0.704538 0.235515 0 ] [ 0.235515 0.295462 0 ] [ 0.5 0.5 0.763756 ] [ 0.5 0.5 0.236244 ] [ 0.264485 0.204538 0.5 ] [ 0.795462 0.264485 0.5 ] [ 0.204538 0.735515 0.5 ] [ 0.735515 0.795462 0.5 ] [ 0 0 0.263756 ] [ 0 0 0.736244 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Gd" "Gd" "Nb" "Nb" "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" 6.067986211 "source-unit" "angstrom" } "c" { "source-value" 8.61160038278 "source-unit" "angstrom" } }