{ "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" [ [ 0.5 0.021272 0.75 ] [ 0.5 0.978728 0.25 ] [ 0 0.521272 0.75 ] [ 0 0.478728 0.25 ] [ 0 0 0.5 ] [ 0.5 0.767978 0.890585 ] [ 0.5 0.232022 0.109415 ] [ 0 0 0 ] [ 0.5 0.232022 0.390585 ] [ 0.5 0.767978 0.609415 ] [ 0.5 0.5 0.5 ] [ 0 0.267978 0.890585 ] [ 0 0.732022 0.109415 ] [ 0.5 0.5 0 ] [ 0 0.732022 0.390585 ] [ 0 0.267978 0.609415 ] [ 0 0.900615 0.637183 ] [ 0 0.099385 0.362817 ] [ 0 0.099385 0.137183 ] [ 0 0.900615 0.862817 ] [ 0.5 0.151195 0.949185 ] [ 0.5 0.848805 0.050815 ] [ 0.5 0.848805 0.449185 ] [ 0.5 0.151195 0.550815 ] [ 0 0.188854 0.75 ] [ 0 0.811146 0.25 ] [ 0.5 0.400615 0.637183 ] [ 0.5 0.599385 0.362817 ] [ 0.5 0.599385 0.137183 ] [ 0.5 0.400615 0.862817 ] [ 0 0.651195 0.949185 ] [ 0 0.348805 0.050815 ] [ 0 0.348805 0.449185 ] [ 0 0.651195 0.550815 ] [ 0.5 0.688854 0.75 ] [ 0.5 0.311146 0.25 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "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" 3.05341439 "source-unit" "angstrom" } "b" { "source-value" 10.29232938 "source-unit" "angstrom" } "c" { "source-value" 12.74636714 "source-unit" "angstrom" } }