{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc2m" } "basis-atom-coordinates" { "source-value" [ [ 0.949575 0 0.5 ] [ 0.949575 0 0 ] [ 0.449575 0.5 0.5 ] [ 0.449575 0.5 0 ] [ 0.963604 0.711853 0.75 ] [ 0.963604 0.288147 0.25 ] [ 0.463604 0.211853 0.75 ] [ 0.463604 0.788147 0.25 ] [ 0.001854 0.3286 0.75 ] [ 0.001854 0.6714 0.25 ] [ 0.501854 0.8286 0.75 ] [ 0.501854 0.1714 0.25 ] [ 0.234484 0.234824 0.581748 ] [ 0.234484 0.765176 0.418252 ] [ 0.700745 0.05217 0.75 ] [ 0.700745 0.94783 0.25 ] [ 0.234484 0.234824 0.918252 ] [ 0.234484 0.765176 0.081748 ] [ 0.155654 0.901667 0.75 ] [ 0.155654 0.098333 0.25 ] [ 0.734484 0.734824 0.581748 ] [ 0.734484 0.265176 0.418252 ] [ 0.200745 0.55217 0.75 ] [ 0.200745 0.44783 0.25 ] [ 0.734484 0.734824 0.918252 ] [ 0.734484 0.265176 0.081748 ] [ 0.655654 0.401667 0.75 ] [ 0.655654 0.598333 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sn" "Sn" "Sn" "Sn" "Hg" "Hg" "Hg" "Hg" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.74250434 "source-unit" "angstrom" } "b" { "source-value" 11.04342761 "source-unit" "angstrom" } "c" { "source-value" 11.0906698 "source-unit" "angstrom" } }