H LATTICE,NONEQUIV.ATOMS 10 164 P-3m1 MODE OF CALC=RELA unit=bohr 25.265638 25.265638 10.147829 90.000000 90.000000120.000000 ATOM -1: X=0.08330000 Y=0.91670000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.91670000 Y=0.08330000 Z=0.75000000 -1: X=0.08330000 Y=0.16660000 Z=0.25000000 -1: X=0.91670000 Y=0.83340000 Z=0.75000000 -1: X=0.83340000 Y=0.91670000 Z=0.25000000 -1: X=0.16660000 Y=0.08330000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.21 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.41670000 Y=0.58330000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.58330000 Y=0.41670000 Z=0.75000000 -2: X=0.41670000 Y=0.83340000 Z=0.25000000 -2: X=0.58330000 Y=0.16660000 Z=0.75000000 -2: X=0.16660000 Y=0.58330000 Z=0.25000000 -2: X=0.83340000 Y=0.41670000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.21 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.25000000 Y=0.75000000 Z=0.75000000 -3: X=0.75000000 Y=0.50000000 Z=0.25000000 -3: X=0.25000000 Y=0.50000000 Z=0.75000000 -3: X=0.50000000 Y=0.25000000 Z=0.25000000 -3: X=0.50000000 Y=0.75000000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.21 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -4: X=0.66666667 Y=0.00000000 Z=0.50000000 -4: X=0.00000000 Y=0.33333333 Z=0.50000000 -4: X=0.00000000 Y=0.66666667 Z=0.50000000 -4: X=0.66666667 Y=0.66666667 Z=0.50000000 -4: X=0.33333333 Y=0.33333333 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.21 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.33333333 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -5: X=0.66666667 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.33333333 Z=0.00000000 -5: X=0.00000000 Y=0.66666667 Z=0.00000000 -5: X=0.66666667 Y=0.66666667 Z=0.00000000 -5: X=0.33333333 Y=0.33333333 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.21 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.20500000 Y=0.79500000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.79500000 Y=0.20500000 Z=0.75000000 -6: X=0.20500000 Y=0.41000000 Z=0.25000000 -6: X=0.79500000 Y=0.59000000 Z=0.75000000 -6: X=0.59000000 Y=0.79500000 Z=0.25000000 -6: X=0.41000000 Y=0.20500000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.21 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.53830000 Y=0.46170000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.46170000 Y=0.53830000 Z=0.75000000 -7: X=0.53830000 Y=0.07660000 Z=0.25000000 -7: X=0.46170000 Y=0.92340000 Z=0.75000000 -7: X=0.92340000 Y=0.46170000 Z=0.25000000 -7: X=0.07660000 Y=0.53830000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.21 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.87170000 Y=0.12830000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.12830000 Y=0.87170000 Z=0.75000000 -8: X=0.87170000 Y=0.74340000 Z=0.25000000 -8: X=0.12830000 Y=0.25660000 Z=0.75000000 -8: X=0.25660000 Y=0.12830000 Z=0.25000000 -8: X=0.74340000 Y=0.87170000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.21 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 2.21 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 2.21 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000