P LATTICE,NONEQUIV.ATOMS 62 26 Pmc21 MODE OF CALC=RELA unit=bohr 54.571511 18.001531 18.698840 90.000000 90.000000 90.000000 ATOM -1: X=0.04620000 Y=0.75190000 Z=0.40560000 MULT= 4 ISPLIT= 8 -1: X=0.95380000 Y=0.24810000 Z=0.90560000 -1: X=0.95380000 Y=0.75190000 Z=0.40560000 -1: X=0.04620000 Y=0.24810000 Z=0.90560000 In NPT= 781 R0=.000010000 RMT= 2.17 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=0.13810000 Y=0.74140000 Z=0.41770000 MULT= 4 ISPLIT= 8 -2: X=0.86190000 Y=0.25860000 Z=0.91770000 -2: X=0.86190000 Y=0.74140000 Z=0.41770000 -2: X=0.13810000 Y=0.25860000 Z=0.91770000 In NPT= 781 R0=.000010000 RMT= 2.17 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 -3: X=0.22850000 Y=0.79410000 Z=0.37640000 MULT= 4 ISPLIT= 8 -3: X=0.77150000 Y=0.20590000 Z=0.87640000 -3: X=0.77150000 Y=0.79410000 Z=0.37640000 -3: X=0.22850000 Y=0.20590000 Z=0.87640000 In NPT= 781 R0=.000010000 RMT= 2.17 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 -4: X=0.32060000 Y=0.70540000 Z=0.19320000 MULT= 4 ISPLIT= 8 -4: X=0.67940000 Y=0.29460000 Z=0.69320000 -4: X=0.67940000 Y=0.70540000 Z=0.19320000 -4: X=0.32060000 Y=0.29460000 Z=0.69320000 In NPT= 781 R0=.000010000 RMT= 2.17 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 -5: X=0.40970000 Y=0.24010000 Z=0.64740000 MULT= 4 ISPLIT= 8 -5: X=0.59030000 Y=0.75990000 Z=0.14740000 -5: X=0.59030000 Y=0.24010000 Z=0.64740000 -5: X=0.40970000 Y=0.75990000 Z=0.14740000 In NPT= 781 R0=.000010000 RMT= 2.17 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 -6: X=0.50000000 Y=0.26230000 Z=0.66910000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.73770000 Z=0.16910000 In NPT= 781 R0=.000010000 RMT= 2.17 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.24340000 Y=0.13780000 Z=0.49640000 MULT= 4 ISPLIT= 8 -7: X=0.75660000 Y=0.86220000 Z=0.99640000 -7: X=0.75660000 Y=0.13780000 Z=0.49640000 -7: X=0.24340000 Y=0.86220000 Z=0.99640000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.14740000 Y=0.13820000 Z=0.50170000 MULT= 4 ISPLIT= 8 -8: X=0.85260000 Y=0.86180000 Z=0.00170000 -8: X=0.85260000 Y=0.13820000 Z=0.50170000 -8: X=0.14740000 Y=0.86180000 Z=0.00170000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.14670000 Y=0.36650000 Z=0.32130000 MULT= 4 ISPLIT= 8 -9: X=0.85330000 Y=0.63350000 Z=0.82130000 -9: X=0.85330000 Y=0.36650000 Z=0.32130000 -9: X=0.14670000 Y=0.63350000 Z=0.82130000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24240000 Y=0.37630000 Z=0.33360000 MULT= 4 ISPLIT= 8 -10: X=0.75760000 Y=0.62370000 Z=0.83360000 -10: X=0.75760000 Y=0.37630000 Z=0.33360000 -10: X=0.24240000 Y=0.62370000 Z=0.83360000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.19640000 Y=0.12690000 Z=0.25340000 MULT= 4 ISPLIT= 8 -11: X=0.80360000 Y=0.87310000 Z=0.75340000 -11: X=0.80360000 Y=0.12690000 Z=0.25340000 -11: X=0.19640000 Y=0.87310000 Z=0.75340000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.19690000 Y=0.61650000 Z=0.06490000 MULT= 4 ISPLIT= 8 -12: X=0.80310000 Y=0.38350000 Z=0.56490000 -12: X=0.80310000 Y=0.61650000 Z=0.06490000 -12: X=0.19690000 Y=0.38350000 Z=0.56490000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.04920000 Y=0.14060000 Z=0.49890000 MULT= 4 ISPLIT= 8 -13: X=0.95080000 Y=0.85940000 Z=0.99890000 -13: X=0.95080000 Y=0.14060000 Z=0.49890000 -13: X=0.04920000 Y=0.85940000 Z=0.99890000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.04910000 Y=0.35970000 Z=0.32050000 MULT= 4 ISPLIT= 8 -14: X=0.95090000 Y=0.64030000 Z=0.82050000 -14: X=0.95090000 Y=0.35970000 Z=0.32050000 -14: X=0.04910000 Y=0.64030000 Z=0.82050000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.10170000 Y=0.61790000 Z=0.06280000 MULT= 4 ISPLIT= 8 -15: X=0.89830000 Y=0.38210000 Z=0.56280000 -15: X=0.89830000 Y=0.61790000 Z=0.06280000 -15: X=0.10170000 Y=0.38210000 Z=0.56280000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.10390000 Y=0.11990000 Z=0.25690000 MULT= 4 ISPLIT= 8 -16: X=0.89610000 Y=0.88010000 Z=0.75690000 -16: X=0.89610000 Y=0.11990000 Z=0.25690000 -16: X=0.10390000 Y=0.88010000 Z=0.75690000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.00000000 Y=0.61780000 Z=0.06030000 MULT= 2 ISPLIT= 8 -17: X=0.00000000 Y=0.38220000 Z=0.56030000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -18: X=0.00000000 Y=0.11850000 Z=0.25890000 MULT= 2 ISPLIT= 8 -18: X=0.00000000 Y=0.88150000 Z=0.75890000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -19: X=0.30660000 Y=0.36250000 Z=0.07020000 MULT= 4 ISPLIT= 8 -19: X=0.69340000 Y=0.63750000 Z=0.57020000 -19: X=0.69340000 Y=0.36250000 Z=0.07020000 -19: X=0.30660000 Y=0.63750000 Z=0.57020000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.40220000 Y=0.36480000 Z=0.06610000 MULT= 4 ISPLIT= 8 -20: X=0.59780000 Y=0.63520000 Z=0.56610000 -20: X=0.59780000 Y=0.36480000 Z=0.06610000 -20: X=0.40220000 Y=0.63520000 Z=0.56610000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.40320000 Y=0.13450000 Z=0.24680000 MULT= 4 ISPLIT= 8 -21: X=0.59680000 Y=0.86550000 Z=0.74680000 -21: X=0.59680000 Y=0.13450000 Z=0.24680000 -21: X=0.40320000 Y=0.86550000 Z=0.74680000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.30790000 Y=0.12400000 Z=0.23230000 MULT= 4 ISPLIT= 8 -22: X=0.69210000 Y=0.87600000 Z=0.73230000 -22: X=0.69210000 Y=0.12400000 Z=0.23230000 -22: X=0.30790000 Y=0.87600000 Z=0.73230000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.35410000 Y=0.37300000 Z=0.31330000 MULT= 4 ISPLIT= 8 -23: X=0.64590000 Y=0.62700000 Z=0.81330000 -23: X=0.64590000 Y=0.37300000 Z=0.31330000 -23: X=0.35410000 Y=0.62700000 Z=0.81330000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.35370000 Y=0.11680000 Z=0.00030000 MULT= 4 ISPLIT= 8 -24: X=0.64630000 Y=0.88320000 Z=0.50030000 -24: X=0.64630000 Y=0.11680000 Z=0.00030000 -24: X=0.35370000 Y=0.88320000 Z=0.50030000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.50000000 Y=0.14210000 Z=0.24310000 MULT= 2 ISPLIT= 8 -25: X=0.50000000 Y=0.85790000 Z=0.74310000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -26: X=0.50000000 Y=0.35910000 Z=0.07130000 MULT= 2 ISPLIT= 8 -26: X=0.50000000 Y=0.64090000 Z=0.57130000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -27: X=0.44630000 Y=0.11950000 Z=0.00340000 MULT= 4 ISPLIT= 8 -27: X=0.55370000 Y=0.88050000 Z=0.50340000 -27: X=0.55370000 Y=0.11950000 Z=0.00340000 -27: X=0.44630000 Y=0.88050000 Z=0.50340000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.44590000 Y=0.37930000 Z=0.31020000 MULT= 4 ISPLIT= 8 -28: X=0.55410000 Y=0.62070000 Z=0.81020000 -28: X=0.55410000 Y=0.37930000 Z=0.31020000 -28: X=0.44590000 Y=0.62070000 Z=0.81020000 Mo NPT= 781 R0=.000010000 RMT= 1.87 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.50000000 Y=0.76960000 Z=0.40330000 MULT= 2 ISPLIT= 8 -29: X=0.50000000 Y=0.23040000 Z=0.90330000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -30: X=0.44970000 Y=0.51660000 Z=0.47850000 MULT= 4 ISPLIT= 8 -30: X=0.55030000 Y=0.48340000 Z=0.97850000 -30: X=0.55030000 Y=0.51660000 Z=0.47850000 -30: X=0.44970000 Y=0.48340000 Z=0.97850000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -31: X=0.50000000 Y=0.27860000 Z=0.40500000 MULT= 2 ISPLIT= 8 -31: X=0.50000000 Y=0.72140000 Z=0.90500000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -32: X=0.04980000 Y=0.27490000 Z=0.65870000 MULT= 4 ISPLIT= 8 -32: X=0.95020000 Y=0.72510000 Z=0.15870000 -32: X=0.95020000 Y=0.27490000 Z=0.65870000 -32: X=0.04980000 Y=0.72510000 Z=0.15870000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -33: X=0.04940000 Y=0.22440000 Z=0.15770000 MULT= 4 ISPLIT= 8 -33: X=0.95060000 Y=0.77560000 Z=0.65770000 -33: X=0.95060000 Y=0.22440000 Z=0.15770000 -33: X=0.04940000 Y=0.77560000 Z=0.65770000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -34: X=0.40020000 Y=0.75560000 Z=0.39160000 MULT= 4 ISPLIT= 8 -34: X=0.59980000 Y=0.24440000 Z=0.89160000 -34: X=0.59980000 Y=0.75560000 Z=0.39160000 -34: X=0.40020000 Y=0.24440000 Z=0.89160000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -35: X=0.50000000 Y=0.50040000 Z=0.22990000 MULT= 2 ISPLIT= 8 -35: X=0.50000000 Y=0.49960000 Z=0.72990000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -36: X=0.14880000 Y=0.24480000 Z=0.14440000 MULT= 4 ISPLIT= 8 -36: X=0.85120000 Y=0.75520000 Z=0.64440000 -36: X=0.85120000 Y=0.24480000 Z=0.14440000 -36: X=0.14880000 Y=0.75520000 Z=0.64440000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -37: X=0.50000000 Y=0.00620000 Z=0.08410000 MULT= 2 ISPLIT= 8 -37: X=0.50000000 Y=0.99380000 Z=0.58410000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -38: X=0.09800000 Y=0.47900000 Z=0.23080000 MULT= 4 ISPLIT= 8 -38: X=0.90200000 Y=0.52100000 Z=0.73080000 -38: X=0.90200000 Y=0.47900000 Z=0.23080000 -38: X=0.09800000 Y=0.52100000 Z=0.73080000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -39: X=0.19890000 Y=0.48780000 Z=0.23930000 MULT= 4 ISPLIT= 8 -39: X=0.80110000 Y=0.51220000 Z=0.73930000 -39: X=0.80110000 Y=0.48780000 Z=0.23930000 -39: X=0.19890000 Y=0.51220000 Z=0.73930000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -40: X=0.00000000 Y=0.47120000 Z=0.22700000 MULT= 2 ISPLIT= 8 -40: X=0.00000000 Y=0.52880000 Z=0.72700000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -41: X=0.15000000 Y=0.26690000 Z=0.66580000 MULT= 4 ISPLIT= 8 -41: X=0.85000000 Y=0.73310000 Z=0.16580000 -41: X=0.85000000 Y=0.26690000 Z=0.66580000 -41: X=0.15000000 Y=0.73310000 Z=0.16580000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -42: X=0.40150000 Y=0.25850000 Z=0.41750000 MULT= 4 ISPLIT= 8 -42: X=0.59850000 Y=0.74150000 Z=0.91750000 -42: X=0.59850000 Y=0.25850000 Z=0.41750000 -42: X=0.40150000 Y=0.74150000 Z=0.91750000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -43: X=0.39870000 Y=0.01490000 Z=0.59640000 MULT= 4 ISPLIT= 8 -43: X=0.60130000 Y=0.98510000 Z=0.09640000 -43: X=0.60130000 Y=0.01490000 Z=0.59640000 -43: X=0.39870000 Y=0.98510000 Z=0.09640000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -44: X=0.05120000 Y=0.00070000 Z=0.34320000 MULT= 4 ISPLIT= 8 -44: X=0.94880000 Y=0.99930000 Z=0.84320000 -44: X=0.94880000 Y=0.00070000 Z=0.34320000 -44: X=0.05120000 Y=0.99930000 Z=0.84320000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -45: X=0.04930000 Y=0.50600000 Z=0.47530000 MULT= 4 ISPLIT= 8 -45: X=0.95070000 Y=0.49400000 Z=0.97530000 -45: X=0.95070000 Y=0.50600000 Z=0.47530000 -45: X=0.04930000 Y=0.49400000 Z=0.97530000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -46: X=0.34950000 Y=0.51270000 Z=0.48240000 MULT= 4 ISPLIT= 8 -46: X=0.65050000 Y=0.48730000 Z=0.98240000 -46: X=0.65050000 Y=0.51270000 Z=0.48240000 -46: X=0.34950000 Y=0.48730000 Z=0.98240000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -47: X=0.35110000 Y=0.01290000 Z=0.33720000 MULT= 4 ISPLIT= 8 -47: X=0.64890000 Y=0.98710000 Z=0.83720000 -47: X=0.64890000 Y=0.01290000 Z=0.33720000 -47: X=0.35110000 Y=0.98710000 Z=0.83720000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -48: X=0.30140000 Y=0.75980000 Z=0.40400000 MULT= 4 ISPLIT= 8 -48: X=0.69860000 Y=0.24020000 Z=0.90400000 -48: X=0.69860000 Y=0.75980000 Z=0.40400000 -48: X=0.30140000 Y=0.24020000 Z=0.90400000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -49: X=0.25200000 Y=0.01370000 Z=0.33430000 MULT= 4 ISPLIT= 8 -49: X=0.74800000 Y=0.98630000 Z=0.83430000 -49: X=0.74800000 Y=0.01370000 Z=0.33430000 -49: X=0.25200000 Y=0.98630000 Z=0.83430000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -50: X=0.19980000 Y=0.01290000 Z=0.58980000 MULT= 4 ISPLIT= 8 -50: X=0.80020000 Y=0.98710000 Z=0.08980000 -50: X=0.80020000 Y=0.01290000 Z=0.58980000 -50: X=0.19980000 Y=0.98710000 Z=0.08980000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -51: X=0.15340000 Y=0.00520000 Z=0.84720000 MULT= 4 ISPLIT= 8 -51: X=0.84660000 Y=0.99480000 Z=0.34720000 -51: X=0.84660000 Y=0.00520000 Z=0.84720000 -51: X=0.15340000 Y=0.99480000 Z=0.34720000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -52: X=0.25280000 Y=0.24650000 Z=0.16100000 MULT= 4 ISPLIT= 8 -52: X=0.74720000 Y=0.75350000 Z=0.66100000 -52: X=0.74720000 Y=0.24650000 Z=0.16100000 -52: X=0.25280000 Y=0.75350000 Z=0.66100000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -53: X=0.29750000 Y=0.25750000 Z=0.40050000 MULT= 4 ISPLIT= 8 -53: X=0.70250000 Y=0.74250000 Z=0.90050000 -53: X=0.70250000 Y=0.25750000 Z=0.40050000 -53: X=0.29750000 Y=0.74250000 Z=0.90050000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -54: X=0.24750000 Y=0.26190000 Z=0.65980000 MULT= 4 ISPLIT= 8 -54: X=0.75250000 Y=0.73810000 Z=0.15980000 -54: X=0.75250000 Y=0.26190000 Z=0.65980000 -54: X=0.24750000 Y=0.73810000 Z=0.15980000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -55: X=0.14800000 Y=0.51470000 Z=0.47540000 MULT= 4 ISPLIT= 8 -55: X=0.85200000 Y=0.48530000 Z=0.97540000 -55: X=0.85200000 Y=0.51470000 Z=0.47540000 -55: X=0.14800000 Y=0.48530000 Z=0.97540000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -56: X=0.29830000 Y=0.00450000 Z=0.58530000 MULT= 4 ISPLIT= 8 -56: X=0.70170000 Y=0.99550000 Z=0.08530000 -56: X=0.70170000 Y=0.00450000 Z=0.58530000 -56: X=0.29830000 Y=0.99550000 Z=0.08530000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -57: X=0.24900000 Y=0.50400000 Z=0.49050000 MULT= 4 ISPLIT= 8 -57: X=0.75100000 Y=0.49600000 Z=0.99050000 -57: X=0.75100000 Y=0.50400000 Z=0.49050000 -57: X=0.24900000 Y=0.49600000 Z=0.99050000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -58: X=0.30210000 Y=0.48760000 Z=0.23650000 MULT= 4 ISPLIT= 8 -58: X=0.69790000 Y=0.51240000 Z=0.73650000 -58: X=0.69790000 Y=0.48760000 Z=0.23650000 -58: X=0.30210000 Y=0.51240000 Z=0.73650000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -59: X=0.45020000 Y=0.01470000 Z=0.33840000 MULT= 4 ISPLIT= 8 -59: X=0.54980000 Y=0.98530000 Z=0.83840000 -59: X=0.54980000 Y=0.01470000 Z=0.33840000 -59: X=0.45020000 Y=0.98530000 Z=0.83840000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -60: X=0.40060000 Y=0.51060000 Z=0.22170000 MULT= 4 ISPLIT= 8 -60: X=0.59940000 Y=0.48940000 Z=0.72170000 -60: X=0.59940000 Y=0.51060000 Z=0.22170000 -60: X=0.40060000 Y=0.48940000 Z=0.72170000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -61: X=0.10120000 Y=0.01710000 Z=0.59070000 MULT= 4 ISPLIT= 8 -61: X=0.89880000 Y=0.98290000 Z=0.09070000 -61: X=0.89880000 Y=0.01710000 Z=0.59070000 -61: X=0.10120000 Y=0.98290000 Z=0.09070000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -62: X=0.00000000 Y=0.02010000 Z=0.59210000 MULT= 2 ISPLIT= 8 -62: X=0.00000000 Y=0.97990000 Z=0.09210000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000