P LATTICE,NONEQUIV.ATOMS 56 1 P1 MODE OF CALC=RELA unit=bohr 14.208851 18.371917 50.567182 89.970000 89.900000 89.890000 ATOM -1: X=0.53300000 Y=0.53490000 Z=0.50870000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04000000 Y=0.61480000 Z=0.25790000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.53100000 Y=0.03120000 Z=0.33100000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02570000 Y=0.11030000 Z=0.08360000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.53170000 Y=0.54080000 Z=0.00600000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.03300000 Y=0.60930000 Z=0.75720000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.54100000 Y=0.04450000 Z=0.83570000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.04000000 Y=0.11410000 Z=0.58340000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.52800000 Y=0.31100000 Z=0.63530000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.52900000 Y=0.81600000 Z=0.20570000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.03300000 Y=0.33900000 Z=0.45520000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.03300000 Y=0.83900000 Z=0.38400000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.02700000 Y=0.20480000 Z=0.25670000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.01800000 Y=0.70500000 Z=0.08770000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.52800000 Y=0.94400000 Z=0.50340000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.52200000 Y=0.45000000 Z=0.35090000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.52300000 Y=0.31200000 Z=0.13500000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.52200000 Y=0.80600000 Z=0.70450000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.01990000 Y=0.33740000 Z=0.95520000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.01800000 Y=0.83940000 Z=0.88630000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.02400000 Y=0.20840000 Z=0.73990000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.04200000 Y=0.70400000 Z=0.60030000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.53000000 Y=0.94400000 Z=0.98920000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.52600000 Y=0.44360000 Z=0.84170000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.51200000 Y=0.14300000 Z=0.24820000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.01600000 Y=0.49400000 Z=0.33830000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.09700000 Y=0.86200000 Z=0.26030000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.27400000 Y=0.51700000 Z=0.21070000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.60200000 Y=0.78800000 Z=0.33210000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.79900000 Y=0.13600000 Z=0.37600000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.79000000 Y=0.51200000 Z=0.21000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.25400000 Y=0.15200000 Z=0.36550000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.56200000 Y=0.64600000 Z=0.59280000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -34: X=0.59800000 Y=0.29000000 Z=0.51160000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.80000000 Y=0.63800000 Z=0.46990000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.26200000 Y=0.63500000 Z=0.46100000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -37: X=0.10300000 Y=0.34900000 Z=0.58300000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -38: X=0.33400000 Y=0.99400000 Z=0.60870000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -39: X=0.05000000 Y=0.99100000 Z=0.50340000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -40: X=0.58200000 Y=0.15000000 Z=0.75430000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -41: X=0.08900000 Y=0.50000000 Z=0.83950000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -42: X=0.03900000 Y=0.84900000 Z=0.74800000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -43: X=0.23300000 Y=0.52000000 Z=0.69500000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -44: X=0.53200000 Y=0.79300000 Z=0.83840000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -45: X=0.82600000 Y=0.15400000 Z=0.85940000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -46: X=0.83200000 Y=0.51800000 Z=0.69500000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -47: X=0.21500000 Y=0.15100000 Z=0.85500000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -48: X=0.47600000 Y=0.64600000 Z=0.08800000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -49: X=0.50300000 Y=0.28900000 Z=0.00480000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -50: X=0.82000000 Y=0.65200000 Z=0.98500000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -51: X=0.32800000 Y=0.62800000 Z=0.94200000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -52: X=0.00700000 Y=0.35500000 Z=0.09300000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -53: X=0.27300000 Y=0.01100000 Z=0.12470000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -54: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -55: X=0.82300000 Y=0.02100000 Z=0.64660000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -56: X=0.78200000 Y=0.00900000 Z=0.12960000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000