P LATTICE,NONEQUIV.ATOMS 24 4 P21 MODE OF CALC=RELA unit=bohr 14.477192 13.069346 24.211171 90.000000 90.000000106.250000 ATOM -1: X=0.24870000 Y=0.75640000 Z=0.24950000 MULT= 2 ISPLIT= 8 -1: X=0.75130000 Y=0.24360000 Z=0.74950000 Ti NPT= 781 R0=.000050000 RMT= 1.88 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=0.33110000 Y=0.00690000 Z=0.67800000 MULT= 2 ISPLIT= 8 -2: X=0.66890000 Y=0.99310000 Z=0.17800000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -3: X=0.55670000 Y=0.54980000 Z=0.16610000 MULT= 2 ISPLIT= 8 -3: X=0.44330000 Y=0.45020000 Z=0.66610000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -4: X=0.70760000 Y=0.32860000 Z=0.00900000 MULT= 2 ISPLIT= 8 -4: X=0.29240000 Y=0.67140000 Z=0.50900000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -5: X=0.04410000 Y=0.01270000 Z=0.84230000 MULT= 2 ISPLIT= 8 -5: X=0.95590000 Y=0.98730000 Z=0.34230000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -6: X=0.16410000 Y=0.45610000 Z=0.83400000 MULT= 2 ISPLIT= 8 -6: X=0.83590000 Y=0.54390000 Z=0.33400000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -7: X=0.06880000 Y=0.69390000 Z=0.00690000 MULT= 2 ISPLIT= 8 -7: X=0.93120000 Y=0.30610000 Z=0.50690000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -8: X=0.42060000 Y=0.19430000 Z=0.40640000 MULT= 2 ISPLIT= 8 -8: X=0.57940000 Y=0.80570000 Z=0.90640000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.15000000 Y=0.20220000 Z=0.10810000 MULT= 2 ISPLIT= 8 -9: X=0.85000000 Y=0.79780000 Z=0.60810000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.16290000 Y=0.23520000 Z=0.88250000 MULT= 2 ISPLIT= 8 -10: X=0.83710000 Y=0.76480000 Z=0.38250000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -11: X=0.65910000 Y=0.46250000 Z=0.25880000 MULT= 2 ISPLIT= 8 -11: X=0.34090000 Y=0.53750000 Z=0.75880000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.33460000 Y=0.73330000 Z=0.39110000 MULT= 2 ISPLIT= 8 -12: X=0.66540000 Y=0.26670000 Z=0.89110000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -13: X=0.17020000 Y=0.79360000 Z=0.10880000 MULT= 2 ISPLIT= 8 -13: X=0.82980000 Y=0.20640000 Z=0.60880000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.02410000 Y=0.55850000 Z=0.27790000 MULT= 2 ISPLIT= 8 -14: X=0.97590000 Y=0.44150000 Z=0.77790000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -15: X=0.14310000 Y=0.97650000 Z=0.29270000 MULT= 2 ISPLIT= 8 -15: X=0.85690000 Y=0.02350000 Z=0.79270000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.72220000 Y=0.13300000 Z=0.07550000 MULT= 2 ISPLIT= 8 -16: X=0.27780000 Y=0.86700000 Z=0.57550000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -17: X=0.54670000 Y=0.41110000 Z=0.06200000 MULT= 2 ISPLIT= 8 -17: X=0.45330000 Y=0.58890000 Z=0.56200000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.99860000 Y=0.13580000 Z=0.44350000 MULT= 2 ISPLIT= 8 -18: X=0.00140000 Y=0.86420000 Z=0.94350000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -19: X=0.10280000 Y=0.49970000 Z=0.52840000 MULT= 2 ISPLIT= 8 -19: X=0.89720000 Y=0.50030000 Z=0.02840000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -20: X=0.83510000 Y=0.07570000 Z=0.26040000 MULT= 2 ISPLIT= 8 -20: X=0.16490000 Y=0.92430000 Z=0.76040000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -21: X=0.79180000 Y=0.38610000 Z=0.43180000 MULT= 2 ISPLIT= 8 -21: X=0.20820000 Y=0.61390000 Z=0.93180000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -22: X=0.31910000 Y=0.22650000 Z=0.63560000 MULT= 2 ISPLIT= 8 -22: X=0.68090000 Y=0.77350000 Z=0.13560000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -23: X=0.35630000 Y=0.54810000 Z=0.20060000 MULT= 2 ISPLIT= 8 -23: X=0.64370000 Y=0.45190000 Z=0.70060000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -24: X=0.52650000 Y=0.02450000 Z=0.72600000 MULT= 2 ISPLIT= 8 -24: X=0.47350000 Y=0.97550000 Z=0.22600000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000