P LATTICE,NONEQUIV.ATOMS 25 81 P-4 MODE OF CALC=RELA unit=bohr 28.209832 28.209832 8.876989 90.000000 90.000000 90.000000 ATOM -1: X=0.14627000 Y=0.10637000 Z=0.51025000 MULT= 4 ISPLIT= 8 -1: X=0.10637000 Y=0.85373000 Z=0.48975000 -1: X=0.85373000 Y=0.89363000 Z=0.51025000 -1: X=0.89363000 Y=0.14627000 Z=0.48975000 Cd NPT= 781 R0=.000010000 RMT= 2.27 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36167000 Y=0.24611000 Z=0.50277000 MULT= 4 ISPLIT= 8 -2: X=0.24611000 Y=0.63833000 Z=0.49723000 -2: X=0.63833000 Y=0.75389000 Z=0.50277000 -2: X=0.75389000 Y=0.36167000 Z=0.49723000 Cd NPT= 781 R0=.000010000 RMT= 2.27 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.01081000 Y=0.32531000 Z=0.48384000 MULT= 4 ISPLIT= 8 -3: X=0.32531000 Y=0.98919000 Z=0.51616000 -3: X=0.98919000 Y=0.67469000 Z=0.48384000 -3: X=0.67469000 Y=0.01081000 Z=0.51616000 Cd NPT= 781 R0=.000010000 RMT= 2.27 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Ge NPT= 781 R0=.000050000 RMT= 1.71 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 -5: X=0.48642000 Y=0.10450000 Z=0.00012000 MULT= 4 ISPLIT= 8 -5: X=0.10450000 Y=0.51358000 Z=0.99988000 -5: X=0.51358000 Y=0.89550000 Z=0.00012000 -5: X=0.89550000 Y=0.48642000 Z=0.99988000 Ge NPT= 781 R0=.000050000 RMT= 1.71 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 -6: X=0.19197000 Y=0.28270000 Z=0.00092000 MULT= 4 ISPLIT= 8 -6: X=0.28270000 Y=0.80803000 Z=0.99908000 -6: X=0.80803000 Y=0.71730000 Z=0.00092000 -6: X=0.71730000 Y=0.19197000 Z=0.99908000 Ge NPT= 781 R0=.000050000 RMT= 1.71 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 -7: X=0.53757000 Y=0.35527000 Z=0.00727000 MULT= 4 ISPLIT= 8 -7: X=0.35527000 Y=0.46243000 Z=0.99273000 -7: X=0.46243000 Y=0.64473000 Z=0.00727000 -7: X=0.64473000 Y=0.53757000 Z=0.99273000 Ge NPT= 781 R0=.000050000 RMT= 1.71 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 -8: X=0.21675000 Y=0.42229000 Z=0.49807000 MULT= 4 ISPLIT= 8 -8: X=0.42229000 Y=0.78325000 Z=0.50193000 -8: X=0.78325000 Y=0.57771000 Z=0.49807000 -8: X=0.57771000 Y=0.21675000 Z=0.50193000 Ge NPT= 781 R0=.000050000 RMT= 1.71 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 -9: X=0.29260000 Y=0.11800000 Z=0.02640000 MULT= 4 ISPLIT= 8 -9: X=0.11800000 Y=0.70740000 Z=0.97360000 -9: X=0.70740000 Y=0.88200000 Z=0.02640000 -9: X=0.88200000 Y=0.29260000 Z=0.97360000 B NPT= 781 R0=.000100000 RMT= 1.21 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.81510000 Y=0.02760000 Z=0.03740000 MULT= 4 ISPLIT= 8 -10: X=0.02760000 Y=0.18490000 Z=0.96260000 -10: X=0.18490000 Y=0.97240000 Z=0.03740000 -10: X=0.97240000 Y=0.81510000 Z=0.96260000 B NPT= 781 R0=.000100000 RMT= 1.21 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.23446000 Y=0.04952000 Z=0.15260000 MULT= 4 ISPLIT= 8 -11: X=0.04952000 Y=0.76554000 Z=0.84740000 -11: X=0.76554000 Y=0.95048000 Z=0.15260000 -11: X=0.95048000 Y=0.23446000 Z=0.84740000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.03415000 Y=0.17839000 Z=0.25750000 MULT= 4 ISPLIT= 8 -12: X=0.17839000 Y=0.96585000 Z=0.74250000 -12: X=0.96585000 Y=0.82161000 Z=0.25750000 -12: X=0.82161000 Y=0.03415000 Z=0.74250000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.49689000 Y=0.28135000 Z=0.27350000 MULT= 4 ISPLIT= 8 -13: X=0.28135000 Y=0.50311000 Z=0.72650000 -13: X=0.50311000 Y=0.71865000 Z=0.27350000 -13: X=0.71865000 Y=0.49689000 Z=0.72650000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.14316000 Y=0.34906000 Z=0.26650000 MULT= 4 ISPLIT= 8 -14: X=0.34906000 Y=0.85684000 Z=0.73350000 -14: X=0.85684000 Y=0.65094000 Z=0.26650000 -14: X=0.65094000 Y=0.14316000 Z=0.73350000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.18615000 Y=0.51927000 Z=0.26970000 MULT= 4 ISPLIT= 8 -15: X=0.51927000 Y=0.81385000 Z=0.73030000 -15: X=0.81385000 Y=0.48073000 Z=0.26970000 -15: X=0.48073000 Y=0.18615000 Z=0.73030000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.67118000 Y=0.25695000 Z=0.27290000 MULT= 4 ISPLIT= 8 -16: X=0.25695000 Y=0.32882000 Z=0.72710000 -16: X=0.32882000 Y=0.74305000 Z=0.27290000 -16: X=0.74305000 Y=0.67118000 Z=0.72710000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.77331000 Y=0.10745000 Z=0.18490000 MULT= 4 ISPLIT= 8 -17: X=0.10745000 Y=0.22669000 Z=0.81510000 -17: X=0.22669000 Y=0.89255000 Z=0.18490000 -17: X=0.89255000 Y=0.77331000 Z=0.81510000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.50000000 Z=0.17670000 MULT= 2 ISPLIT= 8 -18: X=0.50000000 Y=0.00000000 Z=0.82330000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.38284000 Y=0.10238000 Z=0.17050000 MULT= 4 ISPLIT= 8 -19: X=0.10238000 Y=0.61716000 Z=0.82950000 -19: X=0.61716000 Y=0.89762000 Z=0.17050000 -19: X=0.89762000 Y=0.38284000 Z=0.82950000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.02132000 Y=0.09484000 Z=0.79830000 MULT= 4 ISPLIT= 8 -20: X=0.09484000 Y=0.97868000 Z=0.20170000 -20: X=0.97868000 Y=0.90516000 Z=0.79830000 -20: X=0.90516000 Y=0.02132000 Z=0.20170000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.12129000 Y=0.70596000 Z=0.27410000 MULT= 4 ISPLIT= 8 -21: X=0.70596000 Y=0.87871000 Z=0.72590000 -21: X=0.87871000 Y=0.29404000 Z=0.27410000 -21: X=0.29404000 Y=0.12129000 Z=0.72590000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.39880000 Y=0.55836000 Z=0.16220000 MULT= 4 ISPLIT= 8 -22: X=0.55836000 Y=0.60120000 Z=0.83780000 -22: X=0.60120000 Y=0.44164000 Z=0.16220000 -22: X=0.44164000 Y=0.39880000 Z=0.83780000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.31279000 Y=0.39402000 Z=0.26340000 MULT= 4 ISPLIT= 8 -23: X=0.39402000 Y=0.68721000 Z=0.73660000 -23: X=0.68721000 Y=0.60598000 Z=0.26340000 -23: X=0.60598000 Y=0.31279000 Z=0.73660000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.26269000 Y=0.20515000 Z=0.16540000 MULT= 4 ISPLIT= 8 -24: X=0.20515000 Y=0.73731000 Z=0.83460000 -24: X=0.73731000 Y=0.79485000 Z=0.16540000 -24: X=0.79485000 Y=0.26269000 Z=0.83460000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.56742000 Y=0.11321000 Z=0.27030000 MULT= 4 ISPLIT= 8 -25: X=0.11321000 Y=0.43258000 Z=0.72970000 -25: X=0.43258000 Y=0.88679000 Z=0.27030000 -25: X=0.88679000 Y=0.56742000 Z=0.72970000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000