{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.45286 0.25 0.182162 ] [ 0.04714 0.25 0.682162 ] [ 0.54714 0.75 0.817838 ] [ 0.95286 0.75 0.317838 ] [ 0.734842 0.25 0.627426 ] [ 0.804373 0.95783 0.372732 ] [ 0.580834 0.75 0.624558 ] [ 0.304373 0.04217 0.127268 ] [ 0.695627 0.54217 0.872732 ] [ 0.919166 0.75 0.124558 ] [ 0.419166 0.25 0.375442 ] [ 0.695627 0.95783 0.872732 ] [ 0.265158 0.75 0.372574 ] [ 0.804373 0.54217 0.372732 ] [ 0.765158 0.25 0.127426 ] [ 0.080834 0.25 0.875442 ] [ 0.304373 0.45783 0.127268 ] [ 0.234842 0.75 0.872574 ] [ 0.195627 0.04217 0.627268 ] [ 0.195627 0.45783 0.627268 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "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" 5.07844403 "source-unit" "angstrom" } "b" { "source-value" 6.81355254 "source-unit" "angstrom" } "c" { "source-value" 8.96245305 "source-unit" "angstrom" } }