P LATTICE,NONEQUIV.ATOMS 52 4 P21 MODE OF CALC=RELA unit=bohr 26.382467 24.160149 28.058654 90.000000 90.000000 94.556000 ATOM -1: X=0.76240000 Y=0.01740000 Z=0.27830000 MULT= 2 ISPLIT= 8 -1: X=0.23760000 Y=0.98260000 Z=0.77830000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02130000 Y=0.00990000 Z=0.27510000 MULT= 2 ISPLIT= 8 -2: X=0.97870000 Y=0.99010000 Z=0.77510000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26240000 Y=0.01900000 Z=0.26830000 MULT= 2 ISPLIT= 8 -3: X=0.73760000 Y=0.98100000 Z=0.76830000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.52020000 Y=0.01100000 Z=0.26860000 MULT= 2 ISPLIT= 8 -4: X=0.47980000 Y=0.98900000 Z=0.76860000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.26330000 Y=0.50820000 Z=0.03220000 MULT= 2 ISPLIT= 8 -5: X=0.73670000 Y=0.49180000 Z=0.53220000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00380000 Y=0.50550000 Z=0.02480000 MULT= 2 ISPLIT= 8 -6: X=0.99620000 Y=0.49450000 Z=0.52480000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.23810000 Y=0.50560000 Z=0.53510000 MULT= 2 ISPLIT= 8 -7: X=0.76190000 Y=0.49440000 Z=0.03510000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.50220000 Y=0.48730000 Z=0.03230000 MULT= 2 ISPLIT= 8 -8: X=0.49780000 Y=0.51270000 Z=0.53230000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.38010000 Y=0.36030000 Z=0.73900000 MULT= 2 ISPLIT= 8 -9: X=0.61990000 Y=0.63970000 Z=0.23900000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.60600000 Y=0.21560000 Z=0.03820000 MULT= 2 ISPLIT= 8 -10: X=0.39400000 Y=0.78440000 Z=0.53820000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.63730000 Y=0.09180000 Z=0.55770000 MULT= 2 ISPLIT= 8 -11: X=0.36270000 Y=0.90820000 Z=0.05770000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.12730000 Y=0.63230000 Z=0.24310000 MULT= 2 ISPLIT= 8 -12: X=0.87270000 Y=0.36770000 Z=0.74310000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.12440000 Y=0.11790000 Z=0.97580000 MULT= 2 ISPLIT= 8 -13: X=0.87560000 Y=0.88210000 Z=0.47580000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.84850000 Y=0.32140000 Z=0.33190000 MULT= 2 ISPLIT= 8 -14: X=0.15150000 Y=0.67860000 Z=0.83190000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.42330000 Y=0.30590000 Z=0.26570000 MULT= 2 ISPLIT= 8 -15: X=0.57670000 Y=0.69410000 Z=0.76570000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.04820000 Y=0.17850000 Z=0.50760000 MULT= 2 ISPLIT= 8 -16: X=0.95180000 Y=0.82150000 Z=0.00760000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.36488000 Y=0.03306000 Z=0.64437000 MULT= 2 ISPLIT= 8 -17: X=0.63512000 Y=0.96694000 Z=0.14437000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.48298000 Y=0.16235000 Z=0.69157000 MULT= 2 ISPLIT= 8 -18: X=0.51702000 Y=0.83765000 Z=0.19157000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.24786000 Y=0.17701000 Z=0.81740000 MULT= 2 ISPLIT= 8 -19: X=0.75214000 Y=0.82299000 Z=0.31740000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.35437000 Y=0.07080000 Z=0.89024000 MULT= 2 ISPLIT= 8 -20: X=0.64563000 Y=0.92920000 Z=0.39024000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.64906000 Y=0.16978000 Z=0.29494000 MULT= 2 ISPLIT= 8 -21: X=0.35094000 Y=0.83022000 Z=0.79494000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.76150000 Y=0.17910000 Z=0.17654000 MULT= 2 ISPLIT= 8 -22: X=0.23850000 Y=0.82090000 Z=0.67654000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.11204000 Y=0.04768000 Z=0.66170000 MULT= 2 ISPLIT= 8 -23: X=0.88796000 Y=0.95232000 Z=0.16170000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.98264000 Y=0.10857000 Z=0.12919000 MULT= 2 ISPLIT= 8 -24: X=0.01736000 Y=0.89143000 Z=0.62919000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.90044000 Y=0.08975000 Z=0.37549000 MULT= 2 ISPLIT= 8 -25: X=0.09956000 Y=0.91025000 Z=0.87549000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.01592000 Y=0.82410000 Z=0.33261000 MULT= 2 ISPLIT= 8 -26: X=0.98408000 Y=0.17590000 Z=0.83261000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.13226000 Y=0.94670000 Z=0.39427000 MULT= 2 ISPLIT= 8 -27: X=0.86774000 Y=0.05330000 Z=0.89427000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.15088000 Y=0.17190000 Z=0.26926000 MULT= 2 ISPLIT= 8 -28: X=0.84912000 Y=0.82810000 Z=0.76926000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.25786000 Y=0.15820000 Z=0.38940000 MULT= 2 ISPLIT= 8 -29: X=0.74214000 Y=0.84180000 Z=0.88940000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.14781000 Y=0.94692000 Z=0.14661000 MULT= 2 ISPLIT= 8 -30: X=0.85219000 Y=0.05308000 Z=0.64661000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.25289000 Y=0.83139000 Z=0.20996000 MULT= 2 ISPLIT= 8 -31: X=0.74711000 Y=0.16861000 Z=0.70996000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.40201000 Y=0.09986000 Z=0.17638000 MULT= 2 ISPLIT= 8 -32: X=0.59799000 Y=0.90014000 Z=0.67638000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.61340000 Y=0.06529000 Z=0.87457000 MULT= 2 ISPLIT= 8 -33: X=0.38660000 Y=0.93471000 Z=0.37457000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -34: X=0.47919000 Y=0.08560000 Z=0.42383000 MULT= 2 ISPLIT= 8 -34: X=0.52081000 Y=0.91440000 Z=0.92383000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.51878000 Y=0.66410000 Z=0.42358000 MULT= 2 ISPLIT= 8 -35: X=0.48122000 Y=0.33590000 Z=0.92358000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.36983000 Y=0.33983000 Z=0.04179000 MULT= 2 ISPLIT= 8 -36: X=0.63017000 Y=0.66017000 Z=0.54179000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -37: X=0.39109000 Y=0.57741000 Z=0.15123000 MULT= 2 ISPLIT= 8 -37: X=0.60891000 Y=0.42259000 Z=0.65123000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -38: X=0.26777000 Y=0.45280000 Z=0.19785000 MULT= 2 ISPLIT= 8 -38: X=0.73223000 Y=0.54720000 Z=0.69785000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -39: X=0.61710000 Y=0.40874000 Z=0.42144000 MULT= 2 ISPLIT= 8 -39: X=0.38290000 Y=0.59126000 Z=0.92144000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -40: X=0.74418000 Y=0.52160000 Z=0.36200000 MULT= 2 ISPLIT= 8 -40: X=0.25582000 Y=0.47840000 Z=0.86200000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -41: X=0.14074000 Y=0.64330000 Z=0.04408000 MULT= 2 ISPLIT= 8 -41: X=0.85926000 Y=0.35670000 Z=0.54408000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -42: X=0.12180000 Y=0.36130000 Z=0.01848000 MULT= 2 ISPLIT= 8 -42: X=0.87820000 Y=0.63870000 Z=0.51848000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -43: X=0.03682000 Y=0.38126000 Z=0.15385000 MULT= 2 ISPLIT= 8 -43: X=0.96318000 Y=0.61874000 Z=0.65385000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -44: X=0.00012000 Y=0.49410000 Z=0.35463000 MULT= 2 ISPLIT= 8 -44: X=0.99988000 Y=0.50590000 Z=0.85463000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -45: X=0.10768000 Y=0.39183000 Z=0.42894000 MULT= 2 ISPLIT= 8 -45: X=0.89232000 Y=0.60817000 Z=0.92894000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -46: X=0.13493000 Y=0.65792000 Z=0.52012000 MULT= 2 ISPLIT= 8 -46: X=0.86507000 Y=0.34208000 Z=0.02012000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -47: X=0.25330000 Y=0.64130000 Z=0.40821000 MULT= 2 ISPLIT= 8 -47: X=0.74670000 Y=0.35870000 Z=0.90821000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -48: X=0.11053000 Y=0.44000000 Z=0.65532000 MULT= 2 ISPLIT= 8 -48: X=0.88947000 Y=0.56000000 Z=0.15532000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -49: X=0.21270000 Y=0.31832000 Z=0.59881000 MULT= 2 ISPLIT= 8 -49: X=0.78730000 Y=0.68168000 Z=0.09881000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -50: X=0.62608000 Y=0.42781000 Z=0.13811000 MULT= 2 ISPLIT= 8 -50: X=0.37392000 Y=0.57219000 Z=0.63811000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -51: X=0.36560000 Y=0.43111000 Z=0.42906000 MULT= 2 ISPLIT= 8 -51: X=0.63440000 Y=0.56889000 Z=0.92906000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -52: X=0.44137000 Y=0.31634000 Z=0.52494000 MULT= 2 ISPLIT= 8 -52: X=0.55863000 Y=0.68366000 Z=0.02494000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000