272 Si(46) Clathrate & Pm(-3)n-O_h^3 #223 & cP46 & Adams et al. PRB 49, 8048 (1994) Si -8.45278650 -8.45278650 -8.45278650 Si -3.27528650 -3.27528650 -3.27528650 Si -5.17750000 -1.99126650 -3.96389400 Si -3.96389400 -5.17750000 -1.99126650 Si -1.99126650 -3.96389400 -5.17750000 Si -7.76625000 -5.17750000 .00000000 Si -2.58875000 -5.17750000 .00000000 Si -8.45278650 -8.45278650 1.90221350 Si -8.45278650 -8.45278650 -1.90221350 Si -3.27528650 -3.27528650 7.07971350 Si -3.27528650 -3.27528650 -7.07971350 Si -5.17750000 -1.99126650 6.39110600 Si -5.17750000 -1.99126650 -6.39110600 Si -3.96389400 -5.17750000 8.36373350 Si -3.96389400 -5.17750000 -8.36373350 Si -1.99126650 -3.96389400 5.17750000 Si -8.45278650 -8.45278650 8.45278650 Si -3.27528650 -3.27528650 3.27528650 Si -5.17750000 -1.99126650 3.96389400 Si -3.96389400 -5.17750000 1.99126650 Si -5.17750000 .00000000 -7.76625000 Si -5.17750000 .00000000 -2.58875000 Si -8.45278650 1.90221350 -8.45278650 Si -8.45278650 -1.90221350 -8.45278650 Si -3.27528650 7.07971350 -3.27528650 Si -3.27528650 -7.07971350 -3.27528650 Si -5.17750000 8.36373350 -3.96389400 Si -5.17750000 -8.36373350 -3.96389400 Si -3.96389400 5.17750000 -1.99126650 Si -1.99126650 6.39110600 -5.17750000 Si -1.99126650 -6.39110600 -5.17750000 Si -7.76625000 5.17750000 .00000000 Si -5.17750000 .00000000 2.58875000 Si -2.58875000 5.17750000 .00000000 Si -5.17750000 .00000000 7.76625000 Si -8.45278650 1.90221350 1.90221350 Si -8.45278650 -1.90221350 -1.90221350 Si -8.45278650 -1.90221350 1.90221350 Si -8.45278650 1.90221350 -1.90221350 Si -3.27528650 7.07971350 7.07971350 Si -3.27528650 -7.07971350 -7.07971350 Si -3.27528650 -7.07971350 7.07971350 Si -3.27528650 7.07971350 -7.07971350 Si -7.16876650 .00000000 1.21360600 Si -7.16876650 .00000000 -1.21360600 Si -5.17750000 8.36373350 6.39110600 Si -5.17750000 -8.36373350 -6.39110600 Si -5.17750000 -8.36373350 6.39110600 Si -5.17750000 8.36373350 -6.39110600 Si -3.96389400 5.17750000 8.36373350 Si -3.96389400 5.17750000 -8.36373350 Si -1.99126650 6.39110600 5.17750000 Si -1.99126650 -6.39110600 5.17750000 Si -8.45278650 -1.90221350 8.45278650 Si -8.45278650 1.90221350 8.45278650 Si -3.27528650 -7.07971350 3.27528650 Si -3.27528650 7.07971350 3.27528650 Si -5.17750000 -8.36373350 3.96389400 Si -5.17750000 8.36373350 3.96389400 Si -3.96389400 5.17750000 1.99126650 Si -8.45278650 8.45278650 -8.45278650 Si -3.27528650 3.27528650 -3.27528650 Si -5.17750000 1.99126650 -3.96389400 Si -1.99126650 3.96389400 -5.17750000 Si -8.45278650 8.45278650 -1.90221350 Si -8.45278650 8.45278650 1.90221350 Si -3.27528650 3.27528650 -7.07971350 Si -3.27528650 3.27528650 7.07971350 Si -5.17750000 1.99126650 -6.39110600 Si -5.17750000 1.99126650 6.39110600 Si -1.99126650 3.96389400 5.17750000 Si -8.45278650 8.45278650 8.45278650 Si -3.27528650 3.27528650 3.27528650 Si -5.17750000 1.99126650 3.96389400 Si .00000000 -7.76625000 -5.17750000 Si .00000000 -2.58875000 -5.17750000 Si 1.90221350 -8.45278650 -8.45278650 Si -1.90221350 -8.45278650 -8.45278650 Si 7.07971350 -3.27528650 -3.27528650 Si -7.07971350 -3.27528650 -3.27528650 Si 5.17750000 -1.99126650 -3.96389400 Si 6.39110600 -5.17750000 -1.99126650 Si -6.39110600 -5.17750000 -1.99126650 Si 8.36373350 -3.96389400 -5.17750000 Si -8.36373350 -3.96389400 -5.17750000 Si 2.58875000 -5.17750000 .00000000 Si .00000000 -7.76625000 5.17750000 Si 7.76625000 -5.17750000 .00000000 Si .00000000 -2.58875000 5.17750000 Si 1.90221350 -8.45278650 1.90221350 Si -1.90221350 -8.45278650 -1.90221350 Si -1.90221350 -8.45278650 1.90221350 Si 1.90221350 -8.45278650 -1.90221350 Si 7.07971350 -3.27528650 7.07971350 Si -7.07971350 -3.27528650 -7.07971350 Si -7.07971350 -3.27528650 7.07971350 Si 7.07971350 -3.27528650 -7.07971350 Si 1.21360600 -7.16876650 .00000000 Si -1.21360600 -7.16876650 .00000000 Si 5.17750000 -1.99126650 6.39110600 Si 5.17750000 -1.99126650 -6.39110600 Si 6.39110600 -5.17750000 8.36373350 Si -6.39110600 -5.17750000 -8.36373350 Si 6.39110600 -5.17750000 -8.36373350 Si -6.39110600 -5.17750000 8.36373350 Si 8.36373350 -3.96389400 5.17750000 Si -8.36373350 -3.96389400 5.17750000 Si -1.90221350 -8.45278650 8.45278650 Si 1.90221350 -8.45278650 8.45278650 Si -7.07971350 -3.27528650 3.27528650 Si 7.07971350 -3.27528650 3.27528650 Si 5.17750000 -1.99126650 3.96389400 Si -6.39110600 -5.17750000 1.99126650 Si 6.39110600 -5.17750000 1.99126650 Si .00000000 2.58875000 -5.17750000 Si 5.17750000 .00000000 -7.76625000 Si .00000000 7.76625000 -5.17750000 Si 5.17750000 .00000000 -2.58875000 Si 1.90221350 1.90221350 -8.45278650 Si -1.90221350 -1.90221350 -8.45278650 Si -1.90221350 1.90221350 -8.45278650 Si 1.90221350 -1.90221350 -8.45278650 Si 7.07971350 7.07971350 -3.27528650 Si -7.07971350 -7.07971350 -3.27528650 Si -7.07971350 7.07971350 -3.27528650 Si 7.07971350 -7.07971350 -3.27528650 Si .00000000 1.21360600 -7.16876650 Si .00000000 -1.21360600 -7.16876650 Si 5.17750000 8.36373350 -3.96389400 Si 5.17750000 -8.36373350 -3.96389400 Si 6.39110600 5.17750000 -1.99126650 Si -6.39110600 5.17750000 -1.99126650 Si 8.36373350 6.39110600 -5.17750000 Si -8.36373350 -6.39110600 -5.17750000 Si -8.36373350 6.39110600 -5.17750000 Si 8.36373350 -6.39110600 -5.17750000 Si 2.58875000 5.17750000 .00000000 Si .00000000 2.58875000 5.17750000 Si 5.17750000 .00000000 2.58875000 Si 7.76625000 5.17750000 .00000000 Si .00000000 7.76625000 5.17750000 Si 5.17750000 .00000000 7.76625000 Si 1.90221350 1.90221350 1.90221350 Si -1.90221350 -1.90221350 -1.90221350 Si 1.90221350 -1.90221350 -1.90221350 Si -1.90221350 1.90221350 -1.90221350 Si -1.90221350 -1.90221350 1.90221350 Si -1.90221350 1.90221350 1.90221350 Si 1.90221350 -1.90221350 1.90221350 Si 1.90221350 1.90221350 -1.90221350 Si 7.07971350 7.07971350 7.07971350 Si -7.07971350 -7.07971350 -7.07971350 Si 7.07971350 -7.07971350 -7.07971350 Si -7.07971350 7.07971350 -7.07971350 Si -7.07971350 -7.07971350 7.07971350 Si -7.07971350 7.07971350 7.07971350 Si 7.07971350 -7.07971350 7.07971350 Si 7.07971350 7.07971350 -7.07971350 Si .00000000 1.21360600 3.18623350 Si .00000000 -1.21360600 -3.18623350 Si 3.18623350 .00000000 1.21360600 Si -3.18623350 .00000000 -1.21360600 Si 1.21360600 3.18623350 .00000000 Si -1.21360600 -3.18623350 .00000000 Si .00000000 1.21360600 -3.18623350 Si .00000000 -1.21360600 3.18623350 Si -3.18623350 .00000000 1.21360600 Si 3.18623350 .00000000 -1.21360600 Si 1.21360600 -3.18623350 .00000000 Si -1.21360600 3.18623350 .00000000 Si 5.17750000 8.36373350 6.39110600 Si 5.17750000 -8.36373350 -6.39110600 Si 5.17750000 -8.36373350 6.39110600 Si 5.17750000 8.36373350 -6.39110600 Si 6.39110600 5.17750000 8.36373350 Si -6.39110600 5.17750000 -8.36373350 Si 6.39110600 5.17750000 -8.36373350 Si -6.39110600 5.17750000 8.36373350 Si 8.36373350 6.39110600 5.17750000 Si -8.36373350 -6.39110600 5.17750000 Si -8.36373350 6.39110600 5.17750000 Si 8.36373350 -6.39110600 5.17750000 Si -1.90221350 -1.90221350 8.45278650 Si 1.90221350 -1.90221350 8.45278650 Si -1.90221350 1.90221350 8.45278650 Si 1.90221350 1.90221350 8.45278650 Si -7.07971350 -7.07971350 3.27528650 Si 7.07971350 -7.07971350 3.27528650 Si -7.07971350 7.07971350 3.27528650 Si 7.07971350 7.07971350 3.27528650 Si .00000000 -1.21360600 7.16876650 Si .00000000 1.21360600 7.16876650 Si 5.17750000 -8.36373350 3.96389400 Si 5.17750000 8.36373350 3.96389400 Si -6.39110600 5.17750000 1.99126650 Si 6.39110600 5.17750000 1.99126650 Si -1.90221350 8.45278650 -8.45278650 Si 1.90221350 8.45278650 -8.45278650 Si -7.07971350 3.27528650 -3.27528650 Si 7.07971350 3.27528650 -3.27528650 Si 5.17750000 1.99126650 -3.96389400 Si -8.36373350 3.96389400 -5.17750000 Si 8.36373350 3.96389400 -5.17750000 Si -1.90221350 8.45278650 -1.90221350 Si 1.90221350 8.45278650 -1.90221350 Si -1.90221350 8.45278650 1.90221350 Si 1.90221350 8.45278650 1.90221350 Si -7.07971350 3.27528650 -7.07971350 Si 7.07971350 3.27528650 -7.07971350 Si -7.07971350 3.27528650 7.07971350 Si 7.07971350 3.27528650 7.07971350 Si -1.21360600 7.16876650 .00000000 Si 1.21360600 7.16876650 .00000000 Si 5.17750000 1.99126650 -6.39110600 Si 5.17750000 1.99126650 6.39110600 Si -8.36373350 3.96389400 5.17750000 Si 8.36373350 3.96389400 5.17750000 Si -1.90221350 8.45278650 8.45278650 Si 1.90221350 8.45278650 8.45278650 Si -7.07971350 3.27528650 3.27528650 Si 7.07971350 3.27528650 3.27528650 Si 5.17750000 1.99126650 3.96389400 Si 8.45278650 -8.45278650 -8.45278650 Si 3.27528650 -3.27528650 -3.27528650 Si 3.96389400 -5.17750000 -1.99126650 Si 1.99126650 -3.96389400 -5.17750000 Si 8.45278650 -8.45278650 -1.90221350 Si 8.45278650 -8.45278650 1.90221350 Si 3.27528650 -3.27528650 -7.07971350 Si 3.27528650 -3.27528650 7.07971350 Si 3.96389400 -5.17750000 -8.36373350 Si 3.96389400 -5.17750000 8.36373350 Si 1.99126650 -3.96389400 5.17750000 Si 8.45278650 -8.45278650 8.45278650 Si 3.27528650 -3.27528650 3.27528650 Si 3.96389400 -5.17750000 1.99126650 Si 8.45278650 -1.90221350 -8.45278650 Si 8.45278650 1.90221350 -8.45278650 Si 3.27528650 -7.07971350 -3.27528650 Si 3.27528650 7.07971350 -3.27528650 Si 3.96389400 5.17750000 -1.99126650 Si 1.99126650 -6.39110600 -5.17750000 Si 1.99126650 6.39110600 -5.17750000 Si 8.45278650 -1.90221350 -1.90221350 Si 8.45278650 1.90221350 -1.90221350 Si 8.45278650 -1.90221350 1.90221350 Si 8.45278650 1.90221350 1.90221350 Si 3.27528650 -7.07971350 -7.07971350 Si 3.27528650 7.07971350 -7.07971350 Si 3.27528650 -7.07971350 7.07971350 Si 3.27528650 7.07971350 7.07971350 Si 7.16876650 .00000000 -1.21360600 Si 7.16876650 .00000000 1.21360600 Si 3.96389400 5.17750000 -8.36373350 Si 3.96389400 5.17750000 8.36373350 Si 1.99126650 -6.39110600 5.17750000 Si 1.99126650 6.39110600 5.17750000 Si 8.45278650 -1.90221350 8.45278650 Si 8.45278650 1.90221350 8.45278650 Si 3.27528650 -7.07971350 3.27528650 Si 3.27528650 7.07971350 3.27528650 Si 3.96389400 5.17750000 1.99126650 Si 8.45278650 8.45278650 -8.45278650 Si 3.27528650 3.27528650 -3.27528650 Si 1.99126650 3.96389400 -5.17750000 Si 8.45278650 8.45278650 -1.90221350 Si 8.45278650 8.45278650 1.90221350 Si 3.27528650 3.27528650 -7.07971350 Si 3.27528650 3.27528650 7.07971350 Si 1.99126650 3.96389400 5.17750000 Si 8.45278650 8.45278650 8.45278650 Si 3.27528650 3.27528650 3.27528650 **************************************** Primitive vectors a(1) = 10.35500000 .00000000 .00000000 a(2) = .00000000 10.35500000 .00000000 a(3) = .00000000 .00000000 10.35500000 Volume = ************ Reciprocal vectors b(1) = .09657170 .00000000 .00000000 b(2) = .00000000 .09657170 .00000000 b(3) = .00000000 .00000000 .09657170 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Si .25000000 .50000000 .00000000 2.58875000 5.17750000 .00000000 Si .00000000 .25000000 .50000000 .00000000 2.58875000 5.17750000 Si .50000000 .00000000 .25000000 5.17750000 .00000000 2.58875000 Si .75000000 .50000000 .00000000 7.76625000 5.17750000 .00000000 Si .00000000 .75000000 .50000000 .00000000 7.76625000 5.17750000 Si .50000000 .00000000 .75000000 5.17750000 .00000000 7.76625000 Si .18370000 .18370000 .18370000 1.90221350 1.90221350 1.90221350 Si -.18370000 -.18370000 -.18370000 -1.90221350 -1.90221350 -1.90221350 Si .18370000 -.18370000 -.18370000 1.90221350 -1.90221350 -1.90221350 Si -.18370000 .18370000 -.18370000 -1.90221350 1.90221350 -1.90221350 Si -.18370000 -.18370000 .18370000 -1.90221350 -1.90221350 1.90221350 Si -.18370000 .18370000 .18370000 -1.90221350 1.90221350 1.90221350 Si .18370000 -.18370000 .18370000 1.90221350 -1.90221350 1.90221350 Si .18370000 .18370000 -.18370000 1.90221350 1.90221350 -1.90221350 Si .68370000 .68370000 .68370000 7.07971350 7.07971350 7.07971350 Si -.68370000 -.68370000 -.68370000 -7.07971350 -7.07971350 -7.07971350 Si .68370000 -.68370000 -.68370000 7.07971350 -7.07971350 -7.07971350 Si -.68370000 .68370000 -.68370000 -7.07971350 7.07971350 -7.07971350 Si -.68370000 -.68370000 .68370000 -7.07971350 -7.07971350 7.07971350 Si -.68370000 .68370000 .68370000 -7.07971350 7.07971350 7.07971350 Si .68370000 -.68370000 .68370000 7.07971350 -7.07971350 7.07971350 Si .68370000 .68370000 -.68370000 7.07971350 7.07971350 -7.07971350 Si .00000000 .11720000 .30770000 .00000000 1.21360600 3.18623350 Si .00000000 -.11720000 -.30770000 .00000000 -1.21360600 -3.18623350 Si .30770000 .00000000 .11720000 3.18623350 .00000000 1.21360600 Si -.30770000 .00000000 -.11720000 -3.18623350 .00000000 -1.21360600 Si .11720000 .30770000 .00000000 1.21360600 3.18623350 .00000000 Si -.11720000 -.30770000 .00000000 -1.21360600 -3.18623350 .00000000 Si .00000000 .11720000 -.30770000 .00000000 1.21360600 -3.18623350 Si .00000000 -.11720000 .30770000 .00000000 -1.21360600 3.18623350 Si -.30770000 .00000000 .11720000 -3.18623350 .00000000 1.21360600 Si .30770000 .00000000 -.11720000 3.18623350 .00000000 -1.21360600 Si .11720000 -.30770000 .00000000 1.21360600 -3.18623350 .00000000 Si -.11720000 .30770000 .00000000 -1.21360600 3.18623350 .00000000 Si .50000000 .80770000 .61720000 5.17750000 8.36373350 6.39110600 Si .50000000 -.80770000 -.61720000 5.17750000 -8.36373350 -6.39110600 Si .50000000 -.80770000 .61720000 5.17750000 -8.36373350 6.39110600 Si .50000000 .80770000 -.61720000 5.17750000 8.36373350 -6.39110600 Si .61720000 .50000000 .80770000 6.39110600 5.17750000 8.36373350 Si -.61720000 .50000000 -.80770000 -6.39110600 5.17750000 -8.36373350 Si .61720000 .50000000 -.80770000 6.39110600 5.17750000 -8.36373350 Si -.61720000 .50000000 .80770000 -6.39110600 5.17750000 8.36373350 Si .80770000 .61720000 .50000000 8.36373350 6.39110600 5.17750000 Si -.80770000 -.61720000 .50000000 -8.36373350 -6.39110600 5.17750000 Si -.80770000 .61720000 .50000000 -8.36373350 6.39110600 5.17750000 Si .80770000 -.61720000 .50000000 8.36373350 -6.39110600 5.17750000