{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.243299 0.04522 0.130826 ] [ 0.256701 0.54522 0.630826 ] [ 0.243299 0.45478 0.130826 ] [ 0.743299 0.04522 0.369174 ] [ 0.756701 0.95478 0.869174 ] [ 0.743299 0.45478 0.369174 ] [ 0.756701 0.54522 0.869174 ] [ 0.256701 0.95478 0.630826 ] [ 0.273272 0.25 0.872007 ] [ 0.773272 0.25 0.627993 ] [ 0.726728 0.75 0.127993 ] [ 0.226728 0.75 0.372007 ] [ 0.660318 0.75 0.545437 ] [ 0.339682 0.25 0.454563 ] [ 0.160318 0.75 0.954563 ] [ 0.839682 0.25 0.045437 ] [ 0.272917 0.25 0.633313 ] [ 0.772917 0.25 0.866687 ] [ 0.727083 0.75 0.366687 ] [ 0.227083 0.75 0.133313 ] [ 0.73658 0.443942 0.117355 ] [ 0.23658 0.443942 0.382645 ] [ 0.26342 0.943942 0.882645 ] [ 0.76342 0.556058 0.617355 ] [ 0.26342 0.556058 0.882645 ] [ 0.76342 0.943942 0.617355 ] [ 0.73658 0.056058 0.117355 ] [ 0.23658 0.056058 0.382645 ] [ 0.118555 0.25 0.05338 ] [ 0.618555 0.25 0.44662 ] [ 0.881445 0.75 0.94662 ] [ 0.381445 0.75 0.55338 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Nb" "Nb" "Nb" "Nb" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "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" 6.8203625 "source-unit" "angstrom" } "b" { "source-value" 11.25460668 "source-unit" "angstrom" } "c" { "source-value" 13.67749544 "source-unit" "angstrom" } }