blebleble H LATTICE,NONEQUIV.ATOMS: 13 164 P-3m1 MODE OF CALC=RELA unit= 7.323435 7.323435105.198641 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.31772331 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.68227669 Si1 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 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=0.80816299 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.19183701 Si2 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 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=0.02131522 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.97868478 Si3 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66666667 Y=0.33333333 Z=0.92184418 MULT= 2 ISPLIT= 4 -4: X=0.33333333 Y=0.66666667 Z=0.07815582 Si4 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 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=0.73737070 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.26262930 Si5 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 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=0.24861304 MULT= 2 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.75138696 Si6 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 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=0.90763402 MULT= 2 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.09236598 Si7 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.66666667 Y=0.33333333 Z=0.79395285 MULT= 2 ISPLIT= 4 -8: X=0.33333333 Y=0.66666667 Z=0.20604715 Si8 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.66666667 Y=0.33333333 Z=0.30514454 MULT= 2 ISPLIT= 4 -9: X=0.33333333 Y=0.66666667 Z=0.69485546 Si9 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 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=0.86500358 MULT= 2 ISPLIT= 4 -10: X=0.66666667 Y=0.33333333 Z=0.13499642 Si10 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.66666667 Y=0.33333333 Z=0.96447462 MULT= 2 ISPLIT= 4 -11: X=0.33333333 Y=0.66666667 Z=0.03552538 Si11 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.00000000 Z=0.85079343 MULT= 2 ISPLIT= 4 -12: X=0.00000000 Y=0.00000000 Z=0.14920657 Si12 NPT= 781 R0=0.00010000 RMT= 1.93 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.33333333 Y=0.66666667 Z=0.33431292 MULT= 2 ISPLIT= 4 -13: X=0.66666667 Y=0.33333333 Z=0.66568708 Ti1 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 22.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 12 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 2 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 3 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 4 1-1 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 5 -1 0 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 6 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 7 0 1 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 8 1-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 9 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 10 -1 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 11 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 12