H LATTICE,NONEQUIV.ATOMS 13 186 P63mc MODE OF CALC=RELA unit=bohr 18.698084 18.698084 30.743954 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.27988000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.77988000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.91210000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.41210000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08716000 Y=0.91284000 Z=0.00967000 MULT= 6 ISPLIT= 8 -3: X=0.17432000 Y=0.08716000 Z=0.50967000 -3: X=0.91284000 Y=0.08716000 Z=0.50967000 -3: X=0.08716000 Y=0.17432000 Z=0.00967000 -3: X=0.82568000 Y=0.91284000 Z=0.00967000 -3: X=0.91284000 Y=0.82568000 Z=0.50967000 Ge NPT= 781 R0=.000050000 RMT= 2.35 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 -4: X=0.26075000 Y=0.00235000 Z=0.26255000 MULT=12 ISPLIT= 8 -4: X=0.25840000 Y=0.26075000 Z=0.76255000 -4: X=0.00235000 Y=0.26075000 Z=0.76255000 -4: X=0.99765000 Y=0.25840000 Z=0.26255000 -4: X=0.74160000 Y=0.00235000 Z=0.26255000 -4: X=0.73925000 Y=0.99765000 Z=0.76255000 -4: X=0.73925000 Y=0.74160000 Z=0.76255000 -4: X=0.74160000 Y=0.73925000 Z=0.26255000 -4: X=0.99765000 Y=0.73925000 Z=0.26255000 -4: X=0.00235000 Y=0.74160000 Z=0.76255000 -4: X=0.25840000 Y=0.99765000 Z=0.76255000 -4: X=0.26075000 Y=0.25840000 Z=0.26255000 Ge NPT= 781 R0=.000050000 RMT= 2.35 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 -5: X=0.17447000 Y=0.82553000 Z=0.13320000 MULT= 6 ISPLIT= 8 -5: X=0.34894000 Y=0.17447000 Z=0.63320000 -5: X=0.82553000 Y=0.17447000 Z=0.63320000 -5: X=0.17447000 Y=0.34894000 Z=0.13320000 -5: X=0.65106000 Y=0.82553000 Z=0.13320000 -5: X=0.82553000 Y=0.65106000 Z=0.63320000 Ge NPT= 781 R0=.000050000 RMT= 2.35 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 -6: X=0.41983000 Y=0.58017000 Z=0.49392000 MULT= 6 ISPLIT= 8 -6: X=0.83966000 Y=0.41983000 Z=0.99392000 -6: X=0.58017000 Y=0.41983000 Z=0.99392000 -6: X=0.41983000 Y=0.83966000 Z=0.49392000 -6: X=0.16034000 Y=0.58017000 Z=0.49392000 -6: X=0.58017000 Y=0.16034000 Z=0.99392000 Ge NPT= 781 R0=.000050000 RMT= 2.35 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=0.33333333 Y=0.66666667 Z=0.62290000 MULT= 2 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.12290000 Ge NPT= 781 R0=.000050000 RMT= 2.35 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 -8: X=0.00000000 Y=0.00000000 Z=0.16800000 MULT= 2 ISPLIT= 4 -8: X=0.00000000 Y=0.00000000 Z=0.66800000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.35100000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.85100000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.83130000 Y=0.16870000 Z=0.10260000 MULT= 6 ISPLIT= 8 -10: X=0.66260000 Y=0.83130000 Z=0.60260000 -10: X=0.16870000 Y=0.83130000 Z=0.60260000 -10: X=0.83130000 Y=0.66260000 Z=0.10260000 -10: X=0.33740000 Y=0.16870000 Z=0.10260000 -10: X=0.16870000 Y=0.33740000 Z=0.60260000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.15980000 Y=0.84020000 Z=0.41920000 MULT= 6 ISPLIT= 8 -11: X=0.31960000 Y=0.15980000 Z=0.91920000 -11: X=0.84020000 Y=0.15980000 Z=0.91920000 -11: X=0.15980000 Y=0.31960000 Z=0.41920000 -11: X=0.68040000 Y=0.84020000 Z=0.41920000 -11: X=0.84020000 Y=0.68040000 Z=0.91920000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.51600000 Y=0.48400000 Z=0.17000000 MULT= 6 ISPLIT= 8 -12: X=0.03200000 Y=0.51600000 Z=0.67000000 -12: X=0.48400000 Y=0.51600000 Z=0.67000000 -12: X=0.51600000 Y=0.03200000 Z=0.17000000 -12: X=0.96800000 Y=0.48400000 Z=0.17000000 -12: X=0.48400000 Y=0.96800000 Z=0.67000000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.43100000 Y=0.56900000 Z=0.04500000 MULT= 6 ISPLIT= 8 -13: X=0.86200000 Y=0.43100000 Z=0.54500000 -13: X=0.56900000 Y=0.43100000 Z=0.54500000 -13: X=0.43100000 Y=0.86200000 Z=0.04500000 -13: X=0.13800000 Y=0.56900000 Z=0.04500000 -13: X=0.56900000 Y=0.13800000 Z=0.54500000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000