{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.182745 0.75 ] [ 0 0.817255 0.25 ] [ 0.5 0.682745 0.75 ] [ 0.5 0.317255 0.25 ] [ 0 0.140764 0.444368 ] [ 0 0.859236 0.555632 ] [ 0 0.140764 0.055632 ] [ 0 0.859236 0.944368 ] [ 0.5 0.640764 0.444368 ] [ 0.5 0.359236 0.555632 ] [ 0.5 0.640764 0.055632 ] [ 0.5 0.359236 0.944368 ] [ 0.5 0.811919 0.566516 ] [ 0.5 0.188081 0.433484 ] [ 0.5 0.188081 0.066516 ] [ 0.5 0.811919 0.933484 ] [ 0 0.043985 0.616987 ] [ 0 0.956015 0.383013 ] [ 0 0.763445 0.75 ] [ 0 0.236555 0.25 ] [ 0 0.043985 0.883013 ] [ 0 0.956015 0.116987 ] [ 0 0.311919 0.566516 ] [ 0 0.688081 0.433484 ] [ 0 0.688081 0.066516 ] [ 0 0.311919 0.933484 ] [ 0.5 0.543985 0.616987 ] [ 0.5 0.456015 0.383013 ] [ 0.5 0.263445 0.75 ] [ 0.5 0.736555 0.25 ] [ 0.5 0.543985 0.883013 ] [ 0.5 0.456015 0.116987 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" 3.6194444 "source-unit" "angstrom" } "b" { "source-value" 9.45518926 "source-unit" "angstrom" } "c" { "source-value" 9.77663716 "source-unit" "angstrom" } }