H LATTICE,NONEQUIV.ATOMS 6 164 P-3m1 MODE OF CALC=RELA unit=bohr 16.988638 16.988638 9.675398 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 1.72 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 -2: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.72 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 -3: X=0.33333333 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.66666667 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.33333333 Z=0.00000000 -3: X=0.00000000 Y=0.66666667 Z=0.00000000 -3: X=0.66666667 Y=0.66666667 Z=0.00000000 -3: X=0.33333333 Y=0.33333333 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 1.99 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.09000000 Y=0.91000000 Z=0.24000000 MULT= 6 ISPLIT= 8 -4: X=0.91000000 Y=0.09000000 Z=0.76000000 -4: X=0.09000000 Y=0.18000000 Z=0.24000000 -4: X=0.91000000 Y=0.82000000 Z=0.76000000 -4: X=0.82000000 Y=0.91000000 Z=0.24000000 -4: X=0.18000000 Y=0.09000000 Z=0.76000000 F NPT= 781 R0=.000100000 RMT= 1.64 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 -5: X=0.77000000 Y=0.23000000 Z=0.24000000 MULT= 6 ISPLIT= 8 -5: X=0.23000000 Y=0.77000000 Z=0.76000000 -5: X=0.77000000 Y=0.54000000 Z=0.24000000 -5: X=0.23000000 Y=0.46000000 Z=0.76000000 -5: X=0.46000000 Y=0.23000000 Z=0.24000000 -5: X=0.54000000 Y=0.77000000 Z=0.76000000 F NPT= 781 R0=.000100000 RMT= 1.64 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 -6: X=0.41000000 Y=0.59000000 Z=0.24000000 MULT= 6 ISPLIT= 8 -6: X=0.59000000 Y=0.41000000 Z=0.76000000 -6: X=0.41000000 Y=0.82000000 Z=0.24000000 -6: X=0.59000000 Y=0.18000000 Z=0.76000000 -6: X=0.18000000 Y=0.59000000 Z=0.24000000 -6: X=0.82000000 Y=0.41000000 Z=0.76000000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000