H LATTICE,NONEQUIV.ATOMS 12 144 P31 MODE OF CALC=RELA unit=bohr 15.165052 15.165052 19.199618 90.000000 90.000000120.000000 ATOM -1: X=0.47900000 Y=0.30500000 Z=0.01100000 MULT= 3 ISPLIT= 8 -1: X=0.69500000 Y=0.17400000 Z=0.34433333 -1: X=0.82600000 Y=0.52100000 Z=0.67766667 K NPT= 781 R0=.000050000 RMT= 2.24 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 -2: X=0.15600000 Y=0.67900000 Z=0.36867000 MULT= 3 ISPLIT= 8 -2: X=0.32100000 Y=0.47700000 Z=0.70200333 -2: X=0.52300000 Y=0.84400000 Z=0.03533667 K NPT= 781 R0=.000050000 RMT= 2.24 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 -3: X=0.00050000 Y=0.36040000 Z=0.01600000 MULT= 3 ISPLIT= 8 -3: X=0.63960000 Y=0.64010000 Z=0.34933333 -3: X=0.35990000 Y=0.99950000 Z=0.68266667 Tl NPT= 781 R0=.000005000 RMT= 2.06 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17580000 Y=0.17610000 Z=0.35000000 MULT= 3 ISPLIT= 8 -4: X=0.82390000 Y=0.99970000 Z=0.68333333 -4: X=0.00030000 Y=0.82420000 Z=0.01666667 Tl NPT= 781 R0=.000005000 RMT= 2.06 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05000000 Y=0.32000000 Z=0.25000000 MULT= 3 ISPLIT= 8 -5: X=0.68000000 Y=0.73000000 Z=0.58333333 -5: X=0.27000000 Y=0.95000000 Z=0.91666667 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.47000000 Y=0.34000000 Z=0.25000000 MULT= 3 ISPLIT= 8 -6: X=0.66000000 Y=0.13000000 Z=0.58333333 -6: X=0.87000000 Y=0.53000000 Z=0.91666667 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.35000000 Y=0.08000000 Z=0.47000000 MULT= 3 ISPLIT= 8 -7: X=0.92000000 Y=0.27000000 Z=0.80333333 -7: X=0.73000000 Y=0.65000000 Z=0.13666667 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.11000000 Y=0.65000000 Z=0.12667000 MULT= 3 ISPLIT= 8 -8: X=0.35000000 Y=0.46000000 Z=0.46000333 -8: X=0.54000000 Y=0.89000000 Z=0.79333667 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.19000000 Y=0.72000000 Z=0.62667000 MULT= 3 ISPLIT= 8 -9: X=0.28000000 Y=0.47000000 Z=0.96000333 -9: X=0.53000000 Y=0.81000000 Z=0.29333667 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.70000000 Y=0.19000000 Z=0.09667000 MULT= 3 ISPLIT= 8 -10: X=0.81000000 Y=0.51000000 Z=0.43000333 -10: X=0.49000000 Y=0.30000000 Z=0.76333667 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.20000000 Y=0.01000000 Z=0.18000000 MULT= 3 ISPLIT= 8 -11: X=0.99000000 Y=0.19000000 Z=0.51333333 -11: X=0.81000000 Y=0.80000000 Z=0.84666667 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.11000000 Y=0.07000000 Z=0.75667000 MULT= 3 ISPLIT= 8 -12: X=0.93000000 Y=0.04000000 Z=0.09000333 -12: X=0.96000000 Y=0.89000000 Z=0.42333667 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000