H LATTICE,NONEQUIV.ATOMS 10 164 P-3m1 MODE OF CALC=RELA unit=bohr 8.881713 8.881713 32.352111 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 2.18 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 -2: X=0.00000000 Y=0.00000000 Z=0.33200000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.66800000 Li NPT= 781 R0=.000100000 RMT= 2.18 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 -3: X=0.00000000 Y=0.00000000 Z=0.16400000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.83600000 Li NPT= 781 R0=.000100000 RMT= 2.18 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 -4: X=0.33333333 Y=0.66666667 Z=0.05700000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.94300000 Li NPT= 781 R0=.000100000 RMT= 2.18 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 -5: X=0.33333333 Y=0.66666667 Z=0.55500000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.44500000 Li NPT= 781 R0=.000100000 RMT= 2.18 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 -6: X=0.33333333 Y=0.66666667 Z=0.71600000 MULT= 2 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.28400000 Li NPT= 781 R0=.000100000 RMT= 2.18 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 -7: X=0.33333333 Y=0.66666667 Z=0.88300000 MULT= 2 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.11700000 Li NPT= 781 R0=.000100000 RMT= 2.18 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 -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.22360000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.77640000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33333333 Y=0.66666667 Z=0.39090000 MULT= 2 ISPLIT= 4 -10: X=0.66666667 Y=0.33333333 Z=0.60910000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000