{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm2_1b" } "basis-atom-coordinates" { "source-value" [ [ 0 0.003376 0.101598 ] [ 0 0.679231 0.390414 ] [ 0 0.503376 0.898402 ] [ 0 0.179231 0.609586 ] [ 0.5 0.665451 0.647535 ] [ 0.5 0.165451 0.352465 ] [ 0.5 0.999902 0.859224 ] [ 0.5 0.499902 0.140776 ] [ 0.5 0.388582 0.468719 ] [ 0.5 0.888582 0.531281 ] [ 0 0.891821 0.778444 ] [ 0 0.391821 0.221556 ] [ 0.5 0.399074 0.736762 ] [ 0.5 0.728964 0.015757 ] [ 0.5 0.228964 0.984243 ] [ 0.5 0.899074 0.263238 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Hg" "Hg" "Hg" "Hg" "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" 4.2890562 "source-unit" "angstrom" } "b" { "source-value" 7.45999918 "source-unit" "angstrom" } "c" { "source-value" 14.62630395 "source-unit" "angstrom" } }