187 CaC_6 & R(_3)-D_{3d}^5 #166 (ag) & hR7 & Emery et al. PRB 95, 087003 (2005) C -5.05521160 -1.25084047 -6.78664925 C -5.77738468 0.00000000 -6.78664925 C -2.88869234 2.50168097 -6.78664925 C -5.05521160 1.25084047 -6.78664925 C -3.61086544 1.25084047 -6.78664925 C -3.61086542 3.75252144 -6.78664925 C -5.05521160 1.25084049 -2.26221642 C -5.77738470 -0.00000001 -2.26221642 C -2.88869234 5.00336191 -6.78664925 C -1.44434618 5.00336191 -6.78664925 C -2.88869234 5.00336193 -2.26221642 C -3.61086544 3.75252143 -2.26221642 C -2.88869234 -5.00336191 -6.78664925 C -3.61086542 -3.75252144 -6.78664925 C -0.72217308 -1.25084047 -6.78664925 C -2.88869236 0.00000000 -6.78664925 C -2.88869234 -2.50168097 -6.78664925 C -1.44434618 -2.50168097 -6.78664925 C -1.44434616 0.00000000 -6.78664925 C -3.61086544 -1.25084047 -6.78664925 Ca -4.33303852 -2.50168096 -4.52443283 C -2.88869234 -2.50168095 -2.26221642 C -5.05521162 -1.25084048 -2.26221642 C -3.61086544 -3.75252145 -2.26221642 C -3.61086542 -1.25084048 -2.26221642 C 1.44434618 2.50168097 -6.78664925 C -0.72217310 3.75252144 -6.78664925 C -0.72217308 1.25084047 -6.78664925 C 0.72217308 1.25084047 -6.78664925 C 0.72217310 3.75252144 -6.78664925 C -1.44434618 2.50168097 -6.78664925 Ca -2.16651926 1.25084048 -4.52443283 C -0.72217308 1.25084049 -2.26221642 C -2.88869236 2.50168096 -2.26221642 C -2.88869234 -0.00000001 -2.26221642 C -1.44434618 -0.00000001 -2.26221642 C -1.44434616 2.50168096 -2.26221642 C -3.61086544 1.25084049 -2.26221642 Ca -4.33303852 0.00000000 0.00000000 C -2.88869234 0.00000001 2.26221642 C -5.05521162 1.25084048 2.26221642 C -5.05521160 -1.25084049 2.26221642 C -3.61086544 -1.25084049 2.26221642 C -3.61086542 1.25084048 2.26221642 C -5.77738470 0.00000001 2.26221642 C -5.05521160 -1.25084047 6.78664925 C -5.77738468 0.00000000 6.78664925 C 1.44434618 5.00336191 -6.78664925 C 2.88869234 5.00336191 -6.78664925 Ca 0.00000000 5.00336192 -4.52443283 C 1.44434618 5.00336193 -2.26221642 C -0.72217308 3.75252143 -2.26221642 C 0.72217308 3.75252143 -2.26221642 C -1.44434618 5.00336193 -2.26221642 Ca -2.16651926 3.75252144 0.00000000 C -0.72217308 3.75252145 2.26221642 C -2.88869236 5.00336192 2.26221642 C -2.88869234 2.50168095 2.26221642 C -1.44434618 2.50168095 2.26221642 C -1.44434616 5.00336192 2.26221642 C -3.61086544 3.75252145 2.26221642 Ca -4.33303852 2.50168096 4.52443283 C -2.88869234 2.50168097 6.78664925 C -5.05521160 1.25084047 6.78664925 C -3.61086544 1.25084047 6.78664925 C -3.61086542 3.75252144 6.78664925 C -2.88869234 5.00336191 6.78664925 C -1.44434618 5.00336191 6.78664925 C 1.44434618 -5.00336191 -6.78664925 C -0.72217310 -3.75252144 -6.78664925 C 0.72217310 -3.75252144 -6.78664925 C -1.44434618 -5.00336191 -6.78664925 C -2.88869236 -5.00336192 -2.26221642 C -1.44434616 -5.00336192 -2.26221642 C 3.61086544 -1.25084047 -6.78664925 C 1.44434616 0.00000000 -6.78664925 C 1.44434618 -2.50168097 -6.78664925 C 2.88869234 -2.50168097 -6.78664925 C 2.88869236 0.00000000 -6.78664925 C 0.72217308 -1.25084047 -6.78664925 Ca 0.00000000 -2.50168096 -4.52443283 C 1.44434618 -2.50168095 -2.26221642 C -0.72217310 -1.25084048 -2.26221642 C -0.72217308 -3.75252145 -2.26221642 C 0.72217308 -3.75252145 -2.26221642 C 0.72217310 -1.25084048 -2.26221642 C -1.44434618 -2.50168095 -2.26221642 Ca -2.16651926 -3.75252144 0.00000000 C -0.72217308 -3.75252143 2.26221642 C -2.88869236 -2.50168096 2.26221642 C -2.88869234 -5.00336193 2.26221642 C -1.44434618 -5.00336193 2.26221642 C -1.44434616 -2.50168096 2.26221642 C -3.61086544 -3.75252143 2.26221642 C -2.88869234 -5.00336191 6.78664925 C -3.61086542 -3.75252144 6.78664925 C 3.61086542 3.75252144 -6.78664925 C 3.61086544 1.25084047 -6.78664925 C 5.05521160 1.25084047 -6.78664925 C 2.88869234 2.50168097 -6.78664925 Ca 2.16651926 1.25084048 -4.52443283 C 3.61086544 1.25084049 -2.26221642 C 1.44434616 2.50168096 -2.26221642 C 1.44434618 -0.00000001 -2.26221642 C 2.88869234 -0.00000001 -2.26221642 C 2.88869236 2.50168096 -2.26221642 C 0.72217308 1.25084049 -2.26221642 Ca 0.00000000 0.00000000 0.00000000 C 1.44434618 0.00000001 2.26221642 C -0.72217310 1.25084048 2.26221642 C -0.72217308 -1.25084049 2.26221642 C 0.72217308 -1.25084049 2.26221642 C 0.72217310 1.25084048 2.26221642 C -1.44434618 0.00000001 2.26221642 Ca -2.16651926 -1.25084048 4.52443283 C -0.72217308 -1.25084047 6.78664925 C -2.88869236 0.00000000 6.78664925 C -2.88869234 -2.50168097 6.78664925 C -1.44434618 -2.50168097 6.78664925 C -1.44434616 0.00000000 6.78664925 C -3.61086544 -1.25084047 6.78664925 C 3.61086544 3.75252143 -2.26221642 C 2.88869234 5.00336193 -2.26221642 Ca 2.16651926 3.75252144 0.00000000 C 3.61086544 3.75252145 2.26221642 C 1.44434616 5.00336192 2.26221642 C 1.44434618 2.50168095 2.26221642 C 2.88869234 2.50168095 2.26221642 C 2.88869236 5.00336192 2.26221642 C 0.72217308 3.75252145 2.26221642 Ca 0.00000000 2.50168096 4.52443283 C 1.44434618 2.50168097 6.78664925 C -0.72217310 3.75252144 6.78664925 C -0.72217308 1.25084047 6.78664925 C 0.72217308 1.25084047 6.78664925 C 0.72217310 3.75252144 6.78664925 C -1.44434618 2.50168097 6.78664925 C 1.44434618 5.00336191 6.78664925 C 2.88869234 5.00336191 6.78664925 C 3.61086542 -3.75252144 -6.78664925 C 2.88869234 -5.00336191 -6.78664925 C 1.44434616 -5.00336192 -2.26221642 C 2.88869236 -5.00336192 -2.26221642 C 5.77738468 0.00000000 -6.78664925 C 5.05521160 -1.25084047 -6.78664925 Ca 4.33303852 -2.50168096 -4.52443283 C 3.61086542 -1.25084048 -2.26221642 C 3.61086544 -3.75252145 -2.26221642 C 5.05521162 -1.25084048 -2.26221642 C 2.88869234 -2.50168095 -2.26221642 Ca 2.16651926 -3.75252144 0.00000000 C 3.61086544 -3.75252143 2.26221642 C 1.44434616 -2.50168096 2.26221642 C 1.44434618 -5.00336193 2.26221642 C 2.88869234 -5.00336193 2.26221642 C 2.88869236 -2.50168096 2.26221642 C 0.72217308 -3.75252143 2.26221642 Ca 0.00000000 -5.00336192 4.52443283 C 1.44434618 -5.00336191 6.78664925 C -0.72217310 -3.75252144 6.78664925 C 0.72217310 -3.75252144 6.78664925 C -1.44434618 -5.00336191 6.78664925 C 5.77738470 -0.00000001 -2.26221642 C 5.05521160 1.25084049 -2.26221642 Ca 4.33303852 0.00000000 0.00000000 C 5.77738470 0.00000001 2.26221642 C 3.61086542 1.25084048 2.26221642 C 3.61086544 -1.25084049 2.26221642 C 5.05521160 -1.25084049 2.26221642 C 5.05521162 1.25084048 2.26221642 C 2.88869234 0.00000001 2.26221642 Ca 2.16651926 -1.25084048 4.52443283 C 3.61086544 -1.25084047 6.78664925 C 1.44434616 0.00000000 6.78664925 C 1.44434618 -2.50168097 6.78664925 C 2.88869234 -2.50168097 6.78664925 C 2.88869236 0.00000000 6.78664925 C 0.72217308 -1.25084047 6.78664925 Ca 4.33303852 2.50168096 4.52443283 C 3.61086542 3.75252144 6.78664925 C 3.61086544 1.25084047 6.78664925 C 5.05521160 1.25084047 6.78664925 C 2.88869234 2.50168097 6.78664925 C 3.61086542 -3.75252144 6.78664925 C 2.88869234 -5.00336191 6.78664925 C 5.77738468 0.00000000 6.78664925 C 5.05521160 -1.25084047 6.78664925 **************************************** Primitive vectors a(1) = 2.16651926 -1.25084048 4.52443283 a(2) = 0.00000000 2.50168096 4.52443283 a(3) = -2.16651926 -1.25084048 4.52443283 Volume = 73.56646318 Reciprocal vectors b(1) = 0.23078493 -0.13324374 0.07367406 b(2) = 0.00000000 0.26648748 0.07367406 b(3) = -0.23078493 -0.13324374 0.07367406 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.50000000 0.16666667 -0.16666667 1.44434618 0.00000001 2.26221642 C -0.16666667 0.50000000 0.16666667 -0.72217310 1.25084048 2.26221642 C 0.16666667 -0.16666667 0.50000000 -0.72217308 -1.25084049 2.26221642 C 0.50000000 -0.16666667 0.16666667 0.72217308 -1.25084049 2.26221642 C 0.16666667 0.50000000 -0.16666667 0.72217310 1.25084048 2.26221642 C -0.16666667 0.16666667 0.50000000 -1.44434618 0.00000001 2.26221642