{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.111487 0.25 ] [ 0 0.888513 0.75 ] [ 0.5 0.611487 0.25 ] [ 0.5 0.388513 0.75 ] [ 0.5 0.867451 0.426169 ] [ 0.5 0.867451 0.073831 ] [ 0.5 0.132549 0.573831 ] [ 0.5 0.132549 0.926169 ] [ 0 0.367451 0.426169 ] [ 0 0.367451 0.073831 ] [ 0 0.632549 0.573831 ] [ 0 0.632549 0.926169 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.963759 0.25 ] [ 0.5 0.765219 0.612039 ] [ 0.5 0.765219 0.887961 ] [ 0.5 0.036241 0.75 ] [ 0.5 0.234781 0.387961 ] [ 0.5 0.234781 0.112039 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.463759 0.25 ] [ 0 0.265219 0.612039 ] [ 0 0.265219 0.887961 ] [ 0 0.536241 0.75 ] [ 0 0.734781 0.387961 ] [ 0 0.734781 0.112039 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "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" 3.27534501 "source-unit" "angstrom" } "b" { "source-value" 10.89400864 "source-unit" "angstrom" } "c" { "source-value" 10.84274933 "source-unit" "angstrom" } }