P LATTICE,NONEQUIV.ATOMS 22 62 Pnma MODE OF CALC=RELA unit=bohr 16.165662 37.146914 27.042737 90.000000 90.000000 90.000000 ATOM -1: X=0.34140000 Y=0.25000000 Z=0.83630000 MULT= 4 ISPLIT= 8 -1: X=0.65860000 Y=0.75000000 Z=0.16370000 -1: X=0.84140000 Y=0.25000000 Z=0.66370000 -1: X=0.15860000 Y=0.75000000 Z=0.33630000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.38720000 Y=0.25000000 Z=0.63330000 MULT= 4 ISPLIT= 8 -2: X=0.61280000 Y=0.75000000 Z=0.36670000 -2: X=0.88720000 Y=0.25000000 Z=0.86670000 -2: X=0.11280000 Y=0.75000000 Z=0.13330000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.12380000 Y=0.16590000 Z=0.65960000 MULT= 8 ISPLIT= 8 -3: X=0.87620000 Y=0.83410000 Z=0.34040000 -3: X=0.62380000 Y=0.16590000 Z=0.84040000 -3: X=0.37620000 Y=0.83410000 Z=0.15960000 -3: X=0.37620000 Y=0.66590000 Z=0.15960000 -3: X=0.62380000 Y=0.33410000 Z=0.84040000 -3: X=0.87620000 Y=0.66590000 Z=0.34040000 -3: X=0.12380000 Y=0.33410000 Z=0.65960000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37020000 Y=0.02810000 Z=0.06530000 MULT= 8 ISPLIT= 8 -4: X=0.62980000 Y=0.97190000 Z=0.93470000 -4: X=0.87020000 Y=0.02810000 Z=0.43470000 -4: X=0.12980000 Y=0.97190000 Z=0.56530000 -4: X=0.12980000 Y=0.52810000 Z=0.56530000 -4: X=0.87020000 Y=0.47190000 Z=0.43470000 -4: X=0.62980000 Y=0.52810000 Z=0.93470000 -4: X=0.37020000 Y=0.47190000 Z=0.06530000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.36930000 Y=0.11250000 Z=0.26350000 MULT= 8 ISPLIT= 8 -5: X=0.63070000 Y=0.88750000 Z=0.73650000 -5: X=0.86930000 Y=0.11250000 Z=0.23650000 -5: X=0.13070000 Y=0.88750000 Z=0.76350000 -5: X=0.13070000 Y=0.61250000 Z=0.76350000 -5: X=0.86930000 Y=0.38750000 Z=0.23650000 -5: X=0.63070000 Y=0.61250000 Z=0.73650000 -5: X=0.36930000 Y=0.38750000 Z=0.26350000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36690000 Y=0.00410000 Z=0.43430000 MULT= 8 ISPLIT= 8 -6: X=0.63310000 Y=0.99590000 Z=0.56570000 -6: X=0.86690000 Y=0.00410000 Z=0.06570000 -6: X=0.13310000 Y=0.99590000 Z=0.93430000 -6: X=0.13310000 Y=0.50410000 Z=0.93430000 -6: X=0.86690000 Y=0.49590000 Z=0.06570000 -6: X=0.63310000 Y=0.50410000 Z=0.56570000 -6: X=0.36690000 Y=0.49590000 Z=0.43430000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.37170000 Y=0.64580000 Z=0.36210000 MULT= 8 ISPLIT= 8 -7: X=0.62830000 Y=0.35420000 Z=0.63790000 -7: X=0.87170000 Y=0.64580000 Z=0.13790000 -7: X=0.12830000 Y=0.35420000 Z=0.86210000 -7: X=0.12830000 Y=0.14580000 Z=0.86210000 -7: X=0.87170000 Y=0.85420000 Z=0.13790000 -7: X=0.62830000 Y=0.14580000 Z=0.63790000 -7: X=0.37170000 Y=0.85420000 Z=0.36210000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.37030000 Y=0.53190000 Z=0.24470000 MULT= 8 ISPLIT= 8 -8: X=0.62970000 Y=0.46810000 Z=0.75530000 -8: X=0.87030000 Y=0.53190000 Z=0.25530000 -8: X=0.12970000 Y=0.46810000 Z=0.74470000 -8: X=0.12970000 Y=0.03190000 Z=0.74470000 -8: X=0.87030000 Y=0.96810000 Z=0.25530000 -8: X=0.62970000 Y=0.03190000 Z=0.75530000 -8: X=0.37030000 Y=0.96810000 Z=0.24470000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.36150000 Y=0.17110000 Z=0.02100000 MULT= 8 ISPLIT= 8 -9: X=0.63850000 Y=0.82890000 Z=0.97900000 -9: X=0.86150000 Y=0.17110000 Z=0.47900000 -9: X=0.13850000 Y=0.82890000 Z=0.52100000 -9: X=0.13850000 Y=0.67110000 Z=0.52100000 -9: X=0.86150000 Y=0.32890000 Z=0.47900000 -9: X=0.63850000 Y=0.67110000 Z=0.97900000 -9: X=0.36150000 Y=0.32890000 Z=0.02100000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.13960000 Y=0.18830000 Z=0.16220000 MULT= 8 ISPLIT= 8 -10: X=0.86040000 Y=0.81170000 Z=0.83780000 -10: X=0.63960000 Y=0.18830000 Z=0.33780000 -10: X=0.36040000 Y=0.81170000 Z=0.66220000 -10: X=0.36040000 Y=0.68830000 Z=0.66220000 -10: X=0.63960000 Y=0.31170000 Z=0.33780000 -10: X=0.86040000 Y=0.68830000 Z=0.83780000 -10: X=0.13960000 Y=0.31170000 Z=0.16220000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.10680000 Y=0.18660000 Z=0.34340000 MULT= 8 ISPLIT= 8 -11: X=0.89320000 Y=0.81340000 Z=0.65660000 -11: X=0.60680000 Y=0.18660000 Z=0.15660000 -11: X=0.39320000 Y=0.81340000 Z=0.84340000 -11: X=0.39320000 Y=0.68660000 Z=0.84340000 -11: X=0.60680000 Y=0.31340000 Z=0.15660000 -11: X=0.89320000 Y=0.68660000 Z=0.65660000 -11: X=0.10680000 Y=0.31340000 Z=0.34340000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.15690000 Y=0.11140000 Z=0.49530000 MULT= 8 ISPLIT= 8 -12: X=0.84310000 Y=0.88860000 Z=0.50470000 -12: X=0.65690000 Y=0.11140000 Z=0.00470000 -12: X=0.34310000 Y=0.88860000 Z=0.99530000 -12: X=0.34310000 Y=0.61140000 Z=0.99530000 -12: X=0.65690000 Y=0.38860000 Z=0.00470000 -12: X=0.84310000 Y=0.61140000 Z=0.50470000 -12: X=0.15690000 Y=0.38860000 Z=0.49530000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.00010000 Y=0.12510000 Z=0.02830000 MULT= 8 ISPLIT= 8 -13: X=0.99990000 Y=0.87490000 Z=0.97170000 -13: X=0.50010000 Y=0.12510000 Z=0.47170000 -13: X=0.49990000 Y=0.87490000 Z=0.52830000 -13: X=0.49990000 Y=0.62510000 Z=0.52830000 -13: X=0.50010000 Y=0.37490000 Z=0.47170000 -13: X=0.99990000 Y=0.62510000 Z=0.97170000 -13: X=0.00010000 Y=0.37490000 Z=0.02830000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.36650000 Y=0.25000000 Z=0.43110000 MULT= 4 ISPLIT= 8 -14: X=0.63350000 Y=0.75000000 Z=0.56890000 -14: X=0.86650000 Y=0.25000000 Z=0.06890000 -14: X=0.13350000 Y=0.75000000 Z=0.93110000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.37180000 Y=0.25000000 Z=0.26590000 MULT= 4 ISPLIT= 8 -15: X=0.62820000 Y=0.75000000 Z=0.73410000 -15: X=0.87180000 Y=0.25000000 Z=0.23410000 -15: X=0.12820000 Y=0.75000000 Z=0.76590000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.12310000 Y=0.25000000 Z=0.51160000 MULT= 4 ISPLIT= 8 -16: X=0.87690000 Y=0.75000000 Z=0.48840000 -16: X=0.62310000 Y=0.25000000 Z=0.98840000 -16: X=0.37690000 Y=0.75000000 Z=0.01160000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -17: X=0.61380000 Y=0.25000000 Z=0.50730000 MULT= 4 ISPLIT= 8 -17: X=0.38620000 Y=0.75000000 Z=0.49270000 -17: X=0.11380000 Y=0.25000000 Z=0.99270000 -17: X=0.88620000 Y=0.75000000 Z=0.00730000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -18: X=0.12340000 Y=0.63170000 Z=0.24810000 MULT= 8 ISPLIT= 8 -18: X=0.87660000 Y=0.36830000 Z=0.75190000 -18: X=0.62340000 Y=0.63170000 Z=0.25190000 -18: X=0.37660000 Y=0.36830000 Z=0.74810000 -18: X=0.37660000 Y=0.13170000 Z=0.74810000 -18: X=0.62340000 Y=0.86830000 Z=0.25190000 -18: X=0.87660000 Y=0.13170000 Z=0.75190000 -18: X=0.12340000 Y=0.86830000 Z=0.24810000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.10600000 Y=0.56520000 Z=0.38490000 MULT= 8 ISPLIT= 8 -19: X=0.89400000 Y=0.43480000 Z=0.61510000 -19: X=0.60600000 Y=0.56520000 Z=0.11510000 -19: X=0.39400000 Y=0.43480000 Z=0.88490000 -19: X=0.39400000 Y=0.06520000 Z=0.88490000 -19: X=0.60600000 Y=0.93480000 Z=0.11510000 -19: X=0.89400000 Y=0.06520000 Z=0.61510000 -19: X=0.10600000 Y=0.93480000 Z=0.38490000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.11830000 Y=0.04940000 Z=0.33320000 MULT= 8 ISPLIT= 8 -20: X=0.88170000 Y=0.95060000 Z=0.66680000 -20: X=0.61830000 Y=0.04940000 Z=0.16680000 -20: X=0.38170000 Y=0.95060000 Z=0.83320000 -20: X=0.38170000 Y=0.54940000 Z=0.83320000 -20: X=0.61830000 Y=0.45060000 Z=0.16680000 -20: X=0.88170000 Y=0.54940000 Z=0.66680000 -20: X=0.11830000 Y=0.45060000 Z=0.33320000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.11920000 Y=0.05200000 Z=0.16930000 MULT= 8 ISPLIT= 8 -21: X=0.88080000 Y=0.94800000 Z=0.83070000 -21: X=0.61920000 Y=0.05200000 Z=0.33070000 -21: X=0.38080000 Y=0.94800000 Z=0.66930000 -21: X=0.38080000 Y=0.55200000 Z=0.66930000 -21: X=0.61920000 Y=0.44800000 Z=0.33070000 -21: X=0.88080000 Y=0.55200000 Z=0.83070000 -21: X=0.11920000 Y=0.44800000 Z=0.16930000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.13110000 Y=0.56090000 Z=0.11540000 MULT= 8 ISPLIT= 8 -22: X=0.86890000 Y=0.43910000 Z=0.88460000 -22: X=0.63110000 Y=0.56090000 Z=0.38460000 -22: X=0.36890000 Y=0.43910000 Z=0.61540000 -22: X=0.36890000 Y=0.06090000 Z=0.61540000 -22: X=0.63110000 Y=0.93910000 Z=0.38460000 -22: X=0.86890000 Y=0.06090000 Z=0.88460000 -22: X=0.13110000 Y=0.93910000 Z=0.11540000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000