H LATTICE,NONEQUIV.ATOMS 10 164 P-3m1 MODE OF CALC=RELA unit=bohr 11.882409 11.882409 28.929817 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25210000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.74790000 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 -2: X=0.33333333 Y=0.66666667 Z=0.58910000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.41090000 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 -3: X=0.33333333 Y=0.66666667 Z=0.89410000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.10590000 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 -4: X=0.33333333 Y=0.66666667 Z=0.33970000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.66030000 Ti NPT= 781 R0=.000050000 RMT= 1.90 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 1.90 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=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Na NPT= 781 R0=.000100000 RMT= 2.06 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 -7: X=0.33333333 Y=0.66666667 Z=0.14130000 MULT= 2 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.85870000 Na NPT= 781 R0=.000100000 RMT= 2.06 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 -8: X=0.47590000 Y=0.52410000 Z=0.25930000 MULT= 6 ISPLIT= 8 -8: X=0.52410000 Y=0.47590000 Z=0.74070000 -8: X=0.47590000 Y=0.95180000 Z=0.25930000 -8: X=0.52410000 Y=0.04820000 Z=0.74070000 -8: X=0.04820000 Y=0.52410000 Z=0.25930000 -8: X=0.95180000 Y=0.47590000 Z=0.74070000 F NPT= 781 R0=.000100000 RMT= 1.81 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.18370000 Y=0.81630000 Z=0.41220000 MULT= 6 ISPLIT= 8 -9: X=0.81630000 Y=0.18370000 Z=0.58780000 -9: X=0.18370000 Y=0.36740000 Z=0.41220000 -9: X=0.81630000 Y=0.63260000 Z=0.58780000 -9: X=0.63260000 Y=0.81630000 Z=0.41220000 -9: X=0.36740000 Y=0.18370000 Z=0.58780000 F NPT= 781 R0=.000100000 RMT= 1.81 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.14960000 Y=0.85040000 Z=0.07340000 MULT= 6 ISPLIT= 8 -10: X=0.85040000 Y=0.14960000 Z=0.92660000 -10: X=0.14960000 Y=0.29920000 Z=0.07340000 -10: X=0.85040000 Y=0.70080000 Z=0.92660000 -10: X=0.70080000 Y=0.85040000 Z=0.07340000 -10: X=0.29920000 Y=0.14960000 Z=0.92660000 F NPT= 781 R0=.000100000 RMT= 1.81 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000