{ "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 0.135277 0.432554 ] [ 0 0.864723 0.567446 ] [ 0 0.135277 0.067446 ] [ 0 0.864723 0.932554 ] [ 0.5 0.635277 0.432554 ] [ 0.5 0.364723 0.567446 ] [ 0.5 0.635277 0.067446 ] [ 0.5 0.364723 0.932554 ] [ 0 0.183984 0.75 ] [ 0 0.816016 0.25 ] [ 0.5 0.683984 0.75 ] [ 0.5 0.316016 0.25 ] [ 0.5 0.812713 0.59002 ] [ 0.5 0.187287 0.40998 ] [ 0.5 0.187287 0.09002 ] [ 0.5 0.812713 0.90998 ] [ 0 0.05501 0.61776 ] [ 0 0.94499 0.38224 ] [ 0.5 0.239796 0.75 ] [ 0.5 0.760204 0.25 ] [ 0 0.05501 0.88224 ] [ 0 0.94499 0.11776 ] [ 0 0.312713 0.59002 ] [ 0 0.687287 0.40998 ] [ 0 0.687287 0.09002 ] [ 0 0.312713 0.90998 ] [ 0.5 0.55501 0.61776 ] [ 0.5 0.44499 0.38224 ] [ 0 0.739796 0.75 ] [ 0 0.260204 0.25 ] [ 0.5 0.55501 0.88224 ] [ 0.5 0.44499 0.11776 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "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" 3.5665177 "source-unit" "angstrom" } "b" { "source-value" 9.28577206 "source-unit" "angstrom" } "c" { "source-value" 9.17111336 "source-unit" "angstrom" } }