{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.008273 0.586268 ] [ 0.25 0.508273 0.413732 ] [ 0.75 0.991727 0.413732 ] [ 0.75 0.491727 0.586268 ] [ 0.25 0.022531 0.893393 ] [ 0.25 0.522531 0.106607 ] [ 0.75 0.977469 0.106607 ] [ 0.75 0.477469 0.893393 ] [ 0.25 0.008189 0.265201 ] [ 0.25 0.508189 0.734799 ] [ 0.75 0.991811 0.734799 ] [ 0.75 0.491811 0.265201 ] [ 0 0.25 0.215479 ] [ 0.5 0.75 0.784521 ] [ 0 0.75 0.784521 ] [ 0.5 0.25 0.215479 ] [ 0 0.25 0.75635 ] [ 0.5 0.75 0.24365 ] [ 0 0.75 0.24365 ] [ 0.5 0.25 0.75635 ] [ 0.25 0.935079 0.065249 ] [ 0.25 0.435079 0.934751 ] [ 0.75 0.064921 0.934751 ] [ 0.75 0.564921 0.065249 ] [ 0.25 0.041564 0.403437 ] [ 0.25 0.541564 0.596563 ] [ 0.75 0.958436 0.596563 ] [ 0.75 0.458436 0.403437 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Gd" "Gd" "Gd" "Gd" "Ti" "Ti" "Ti" "Ti" "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" 5.31102573 "source-unit" "angstrom" } "b" { "source-value" 5.42328535 "source-unit" "angstrom" } "c" { "source-value" 12.65408687 "source-unit" "angstrom" } }