P LATTICE,NONEQUIV.ATOMS 19 114 P-421c MODE OF CALC=RELA unit=bohr 28.425261 28.425261 22.818443 90.000000 90.000000 90.000000 ATOM -1: X=0.34450000 Y=0.48150000 Z=0.36960000 MULT= 8 ISPLIT=15 -1: X=0.48150000 Y=0.65550000 Z=0.63040000 -1: X=0.84450000 Y=0.01850000 Z=0.13040000 -1: X=0.65550000 Y=0.51850000 Z=0.36960000 -1: X=0.01850000 Y=0.15550000 Z=0.86960000 -1: X=0.51850000 Y=0.34450000 Z=0.63040000 -1: X=0.15550000 Y=0.98150000 Z=0.13040000 -1: X=0.98150000 Y=0.84450000 Z=0.86960000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01290000 Y=0.09880000 Z=0.08990000 MULT= 8 ISPLIT=15 -2: X=0.09880000 Y=0.98710000 Z=0.91010000 -2: X=0.51290000 Y=0.40120000 Z=0.41010000 -2: X=0.98710000 Y=0.90120000 Z=0.08990000 -2: X=0.40120000 Y=0.48710000 Z=0.58990000 -2: X=0.90120000 Y=0.01290000 Z=0.91010000 -2: X=0.48710000 Y=0.59880000 Z=0.41010000 -2: X=0.59880000 Y=0.51290000 Z=0.58990000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20180000 Y=0.45640000 Z=0.23480000 MULT= 8 ISPLIT=15 -3: X=0.45640000 Y=0.79820000 Z=0.76520000 -3: X=0.70180000 Y=0.04360000 Z=0.26520000 -3: X=0.79820000 Y=0.54360000 Z=0.23480000 -3: X=0.04360000 Y=0.29820000 Z=0.73480000 -3: X=0.54360000 Y=0.20180000 Z=0.76520000 -3: X=0.29820000 Y=0.95640000 Z=0.26520000 -3: X=0.95640000 Y=0.70180000 Z=0.73480000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10680000 Y=0.42900000 Z=0.12630000 MULT= 8 ISPLIT=15 -4: X=0.42900000 Y=0.89320000 Z=0.87370000 -4: X=0.60680000 Y=0.07100000 Z=0.37370000 -4: X=0.89320000 Y=0.57100000 Z=0.12630000 -4: X=0.07100000 Y=0.39320000 Z=0.62630000 -4: X=0.57100000 Y=0.10680000 Z=0.87370000 -4: X=0.39320000 Y=0.92900000 Z=0.37370000 -4: X=0.92900000 Y=0.60680000 Z=0.62630000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04770000 Y=0.41270000 Z=0.06700000 MULT= 8 ISPLIT=15 -5: X=0.41270000 Y=0.95230000 Z=0.93300000 -5: X=0.54770000 Y=0.08730000 Z=0.43300000 -5: X=0.95230000 Y=0.58730000 Z=0.06700000 -5: X=0.08730000 Y=0.45230000 Z=0.56700000 -5: X=0.58730000 Y=0.04770000 Z=0.93300000 -5: X=0.45230000 Y=0.91270000 Z=0.43300000 -5: X=0.91270000 Y=0.54770000 Z=0.56700000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.25170000 Y=0.05290000 Z=0.35580000 MULT= 8 ISPLIT=15 -6: X=0.05290000 Y=0.74830000 Z=0.64420000 -6: X=0.75170000 Y=0.44710000 Z=0.14420000 -6: X=0.74830000 Y=0.94710000 Z=0.35580000 -6: X=0.44710000 Y=0.24830000 Z=0.85580000 -6: X=0.94710000 Y=0.25170000 Z=0.64420000 -6: X=0.24830000 Y=0.55290000 Z=0.14420000 -6: X=0.55290000 Y=0.75170000 Z=0.85580000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.23020000 Y=0.11220000 Z=0.41350000 MULT= 8 ISPLIT=15 -7: X=0.11220000 Y=0.76980000 Z=0.58650000 -7: X=0.73020000 Y=0.38780000 Z=0.08650000 -7: X=0.76980000 Y=0.88780000 Z=0.41350000 -7: X=0.38780000 Y=0.26980000 Z=0.91350000 -7: X=0.88780000 Y=0.23020000 Z=0.58650000 -7: X=0.26980000 Y=0.61220000 Z=0.08650000 -7: X=0.61220000 Y=0.73020000 Z=0.91350000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -8: X=0.36940000 Y=0.03980000 Z=0.17850000 MULT= 8 ISPLIT=15 -8: X=0.03980000 Y=0.63060000 Z=0.82150000 -8: X=0.86940000 Y=0.46020000 Z=0.32150000 -8: X=0.63060000 Y=0.96020000 Z=0.17850000 -8: X=0.46020000 Y=0.13060000 Z=0.67850000 -8: X=0.96020000 Y=0.36940000 Z=0.82150000 -8: X=0.13060000 Y=0.53980000 Z=0.32150000 -8: X=0.53980000 Y=0.86940000 Z=0.67850000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.40940000 Y=0.09170000 Z=0.12460000 MULT= 8 ISPLIT=15 -9: X=0.09170000 Y=0.59060000 Z=0.87540000 -9: X=0.90940000 Y=0.40830000 Z=0.37540000 -9: X=0.59060000 Y=0.90830000 Z=0.12460000 -9: X=0.40830000 Y=0.09060000 Z=0.62460000 -9: X=0.90830000 Y=0.40940000 Z=0.87540000 -9: X=0.09060000 Y=0.59170000 Z=0.37540000 -9: X=0.59170000 Y=0.90940000 Z=0.62460000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -10: X=0.15990000 Y=0.35940000 Z=0.32670000 MULT= 8 ISPLIT=15 -10: X=0.35940000 Y=0.84010000 Z=0.67330000 -10: X=0.65990000 Y=0.14060000 Z=0.17330000 -10: X=0.84010000 Y=0.64060000 Z=0.32670000 -10: X=0.14060000 Y=0.34010000 Z=0.82670000 -10: X=0.64060000 Y=0.15990000 Z=0.67330000 -10: X=0.34010000 Y=0.85940000 Z=0.17330000 -10: X=0.85940000 Y=0.65990000 Z=0.82670000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.14020000 Y=0.30430000 Z=0.38490000 MULT= 8 ISPLIT=15 -11: X=0.30430000 Y=0.85980000 Z=0.61510000 -11: X=0.64020000 Y=0.19570000 Z=0.11510000 -11: X=0.85980000 Y=0.69570000 Z=0.38490000 -11: X=0.19570000 Y=0.35980000 Z=0.88490000 -11: X=0.69570000 Y=0.14020000 Z=0.61510000 -11: X=0.35980000 Y=0.80430000 Z=0.11510000 -11: X=0.80430000 Y=0.64020000 Z=0.88490000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.28570000 Y=0.37490000 Z=0.16240000 MULT= 8 ISPLIT=15 -12: X=0.37490000 Y=0.71430000 Z=0.83760000 -12: X=0.78570000 Y=0.12510000 Z=0.33760000 -12: X=0.71430000 Y=0.62510000 Z=0.16240000 -12: X=0.12510000 Y=0.21430000 Z=0.66240000 -12: X=0.62510000 Y=0.28570000 Z=0.83760000 -12: X=0.21430000 Y=0.87490000 Z=0.33760000 -12: X=0.87490000 Y=0.78570000 Z=0.66240000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.33430000 Y=0.32680000 Z=0.12340000 MULT= 8 ISPLIT=15 -13: X=0.32680000 Y=0.66570000 Z=0.87660000 -13: X=0.83430000 Y=0.17320000 Z=0.37660000 -13: X=0.66570000 Y=0.67320000 Z=0.12340000 -13: X=0.17320000 Y=0.16570000 Z=0.62340000 -13: X=0.67320000 Y=0.33430000 Z=0.87660000 -13: X=0.16570000 Y=0.82680000 Z=0.37660000 -13: X=0.82680000 Y=0.83430000 Z=0.62340000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.11310000 Y=0.17680000 Z=0.08710000 MULT= 8 ISPLIT=15 -14: X=0.17680000 Y=0.88690000 Z=0.91290000 -14: X=0.61310000 Y=0.32320000 Z=0.41290000 -14: X=0.88690000 Y=0.82320000 Z=0.08710000 -14: X=0.32320000 Y=0.38690000 Z=0.58710000 -14: X=0.82320000 Y=0.11310000 Z=0.91290000 -14: X=0.38690000 Y=0.67680000 Z=0.41290000 -14: X=0.67680000 Y=0.61310000 Z=0.58710000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.17350000 Y=0.22390000 Z=0.09500000 MULT= 8 ISPLIT=15 -15: X=0.22390000 Y=0.82650000 Z=0.90500000 -15: X=0.67350000 Y=0.27610000 Z=0.40500000 -15: X=0.82650000 Y=0.77610000 Z=0.09500000 -15: X=0.27610000 Y=0.32650000 Z=0.59500000 -15: X=0.77610000 Y=0.17350000 Z=0.90500000 -15: X=0.32650000 Y=0.72390000 Z=0.40500000 -15: X=0.72390000 Y=0.67350000 Z=0.59500000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.43420000 Y=0.29970000 Z=0.40090000 MULT= 8 ISPLIT=15 -16: X=0.29970000 Y=0.56580000 Z=0.59910000 -16: X=0.93420000 Y=0.20030000 Z=0.09910000 -16: X=0.56580000 Y=0.70030000 Z=0.40090000 -16: X=0.20030000 Y=0.06580000 Z=0.90090000 -16: X=0.70030000 Y=0.43420000 Z=0.59910000 -16: X=0.06580000 Y=0.79970000 Z=0.09910000 -16: X=0.79970000 Y=0.93420000 Z=0.90090000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.39180000 Y=0.23740000 Z=0.38760000 MULT= 8 ISPLIT=15 -17: X=0.23740000 Y=0.60820000 Z=0.61240000 -17: X=0.89180000 Y=0.26260000 Z=0.11240000 -17: X=0.60820000 Y=0.76260000 Z=0.38760000 -17: X=0.26260000 Y=0.10820000 Z=0.88760000 -17: X=0.76260000 Y=0.39180000 Z=0.61240000 -17: X=0.10820000 Y=0.73740000 Z=0.11240000 -17: X=0.73740000 Y=0.89180000 Z=0.88760000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.01710000 Y=0.09540000 Z=0.24790000 MULT= 8 ISPLIT=15 -18: X=0.09540000 Y=0.98290000 Z=0.75210000 -18: X=0.51710000 Y=0.40460000 Z=0.25210000 -18: X=0.98290000 Y=0.90460000 Z=0.24790000 -18: X=0.40460000 Y=0.48290000 Z=0.74790000 -18: X=0.90460000 Y=0.01710000 Z=0.75210000 -18: X=0.48290000 Y=0.59540000 Z=0.25210000 -18: X=0.59540000 Y=0.51710000 Z=0.74790000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.02080000 Y=0.10370000 Z=0.34310000 MULT= 8 ISPLIT=15 -19: X=0.10370000 Y=0.97920000 Z=0.65690000 -19: X=0.52080000 Y=0.39630000 Z=0.15690000 -19: X=0.97920000 Y=0.89630000 Z=0.34310000 -19: X=0.39630000 Y=0.47920000 Z=0.84310000 -19: X=0.89630000 Y=0.02080000 Z=0.65690000 -19: X=0.47920000 Y=0.60370000 Z=0.15690000 -19: X=0.60370000 Y=0.52080000 Z=0.84310000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000