{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnan" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.592965 0.5 ] [ 0.25 0.907035 0 ] [ 0.75 0.407035 0.5 ] [ 0.75 0.092965 0 ] [ 0.391975 0.588275 0.845474 ] [ 0.391975 0.911725 0.654526 ] [ 0.108025 0.588275 0.154526 ] [ 0.108025 0.911725 0.345474 ] [ 0.608025 0.411725 0.154526 ] [ 0.608025 0.088275 0.345474 ] [ 0.891975 0.411725 0.845474 ] [ 0.891975 0.088275 0.654526 ] [ 0.835858 0.75 0.75 ] [ 0.664142 0.75 0.25 ] [ 0.164142 0.25 0.25 ] [ 0.335858 0.25 0.75 ] [ 0.25 0.230502 0 ] [ 0.75 0.730502 0.5 ] [ 0.75 0.769498 0 ] [ 0.25 0.269498 0.5 ] [ 0.478698 0.1713 0.596996 ] [ 0.478698 0.3287 0.903004 ] [ 0.021302 0.1713 0.403004 ] [ 0.021302 0.3287 0.096996 ] [ 0.521302 0.8287 0.403004 ] [ 0.521302 0.6713 0.096996 ] [ 0.978698 0.8287 0.596996 ] [ 0.978698 0.6713 0.903004 ] [ 0.137706 0.370208 0.646126 ] [ 0.137706 0.129792 0.853874 ] [ 0.362294 0.370208 0.353874 ] [ 0.362294 0.129792 0.146126 ] [ 0.862294 0.870208 0.146126 ] [ 0.637706 0.629792 0.646126 ] [ 0.637706 0.870208 0.853874 ] [ 0.862294 0.629792 0.353874 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.28477866 "source-unit" "angstrom" } "b" { "source-value" 10.19874485 "source-unit" "angstrom" } "c" { "source-value" 10.64545892 "source-unit" "angstrom" } }