P LATTICE,NONEQUIV.ATOMS 4 130 P4/ncc MODE OF CALC=RELA unit=bohr 14.603804 14.603804 28.017080 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.24990000 MULT= 4 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.75010000 -1: X=0.25000000 Y=0.25000000 Z=0.74990000 -1: X=0.75000000 Y=0.75000000 Z=0.25010000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.00000000 -2: X=0.25000000 Y=0.25000000 Z=0.50000000 -2: X=0.75000000 Y=0.75000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 2.43 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36820000 Y=0.63180000 Z=0.25000000 MULT= 8 ISPLIT= 8 -3: X=0.63180000 Y=0.36820000 Z=0.75000000 -3: X=0.86820000 Y=0.36820000 Z=0.25000000 -3: X=0.13180000 Y=0.63180000 Z=0.75000000 -3: X=0.13180000 Y=0.86820000 Z=0.25000000 -3: X=0.86820000 Y=0.13180000 Z=0.75000000 -3: X=0.63180000 Y=0.13180000 Z=0.25000000 -3: X=0.36820000 Y=0.86820000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.43 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.07190000 Y=0.57200000 Z=0.10990000 MULT=16 ISPLIT= 8 -4: X=0.92810000 Y=0.42800000 Z=0.89010000 -4: X=0.92800000 Y=0.07190000 Z=0.10990000 -4: X=0.07200000 Y=0.92810000 Z=0.89010000 -4: X=0.42810000 Y=0.57200000 Z=0.60990000 -4: X=0.57190000 Y=0.42800000 Z=0.39010000 -4: X=0.42810000 Y=0.92800000 Z=0.10990000 -4: X=0.57190000 Y=0.07200000 Z=0.89010000 -4: X=0.92800000 Y=0.42810000 Z=0.60990000 -4: X=0.07200000 Y=0.57190000 Z=0.39010000 -4: X=0.57200000 Y=0.42810000 Z=0.10990000 -4: X=0.42800000 Y=0.57190000 Z=0.89010000 -4: X=0.07190000 Y=0.92800000 Z=0.60990000 -4: X=0.92810000 Y=0.07200000 Z=0.39010000 -4: X=0.57200000 Y=0.07190000 Z=0.60990000 -4: X=0.42800000 Y=0.92810000 Z=0.39010000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000