{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.023991 0.751476 ] [ 0 0.523991 0.748524 ] [ 0.5 0.5 0 ] [ 0.5 0.976009 0.248524 ] [ 0 0.476009 0.251476 ] [ 0 0 0.5 ] [ 0 0.779952 0.755046 ] [ 0 0.220048 0.244954 ] [ 0.5 0.720048 0.255046 ] [ 0.5 0.279952 0.744954 ] [ 0 0.737585 0.105166 ] [ 0.5 0.784462 0.906497 ] [ 0.5 0.237585 0.394834 ] [ 0.5 0.215538 0.093503 ] [ 0 0.715538 0.406497 ] [ 0 0.284462 0.593503 ] [ 0.5 0.762415 0.605166 ] [ 0.5 0.5 0.5 ] [ 0 0.262415 0.894834 ] [ 0 0 0 ] [ 0.5 0.404411 0.63673 ] [ 0 0.127829 0.350304 ] [ 0 0.329616 0.032642 ] [ 0 0.670384 0.967358 ] [ 0.5 0.880735 0.05503 ] [ 0.5 0.170384 0.532642 ] [ 0 0.872171 0.649696 ] [ 0 0.380735 0.44497 ] [ 0.5 0.829616 0.467358 ] [ 0.5 0.296154 0.22812 ] [ 0.5 0.372171 0.850304 ] [ 0 0.796154 0.27188 ] [ 0.5 0.627829 0.149696 ] [ 0.5 0.703846 0.77188 ] [ 0 0.203846 0.72812 ] [ 0 0.095589 0.13673 ] [ 0 0.619265 0.55503 ] [ 0.5 0.595589 0.36327 ] [ 0 0.904411 0.86327 ] [ 0.5 0.119265 0.94497 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "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" 4.08038676 "source-unit" "angstrom" } "b" { "source-value" 14.79201016 "source-unit" "angstrom" } "c" { "source-value" 18.02877844 "source-unit" "angstrom" } }