{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.869583 0.5 ] [ 0.5 0.130417 0.5 ] [ 0 0.369583 0.5 ] [ 0 0.630417 0.5 ] [ 0 0.942778 0 ] [ 0 0.057222 0 ] [ 0 0.787805 0 ] [ 0 0.212195 0 ] [ 0.5 0.442778 0 ] [ 0.5 0.557222 0 ] [ 0.5 0.287805 0 ] [ 0.5 0.712195 0 ] [ 0.5 0.779947 0 ] [ 0.5 0.220053 0 ] [ 0.5 0.947053 0 ] [ 0.5 0.052947 0 ] [ 0 0.946453 0.5 ] [ 0 0.053547 0.5 ] [ 0 0.853265 0 ] [ 0 0.146735 0 ] [ 0 0.279947 0 ] [ 0 0.720053 0 ] [ 0 0.447053 0 ] [ 0 0.552947 0 ] [ 0.5 0.446453 0.5 ] [ 0.5 0.553547 0.5 ] [ 0.5 0.353265 0 ] [ 0.5 0.646735 0 ] ] } "species" { "source-value" [ "Yb" "Yb" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 3.83237023769 "source-unit" "angstrom" } "b" { "source-value" 27.89398015 "source-unit" "angstrom" } "c" { "source-value" 3.86422677 "source-unit" "angstrom" } }