P LATTICE,NONEQUIV.ATOMS 12 31 Pmn21 MODE OF CALC=RELA unit=bohr 10.928286 13.150604 17.746418 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.85444000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.14556000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.87881000 Z=0.63251000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.12119000 Z=0.13251000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25087000 Y=0.66378000 Z=0.32069000 MULT= 4 ISPLIT= 8 -3: X=0.24913000 Y=0.33622000 Z=0.82069000 -3: X=0.74913000 Y=0.66378000 Z=0.32069000 -3: X=0.75087000 Y=0.33622000 Z=0.82069000 Si NPT= 781 R0=.000100000 RMT= 1.49 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.05224000 Z=0.32280000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.94776000 Z=0.82280000 Si NPT= 781 R0=.000100000 RMT= 1.49 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.41854000 Z=0.53883000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.58146000 Z=0.03883000 Si NPT= 781 R0=.000100000 RMT= 1.49 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.39962000 Z=0.10357000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.60038000 Z=0.60357000 Si NPT= 781 R0=.000100000 RMT= 1.49 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.19680000 Z=0.47209000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.80320000 Z=0.97209000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.26082000 Y=0.09370000 Z=0.83060000 MULT= 4 ISPLIT= 8 -8: X=0.23918000 Y=0.90630000 Z=0.33060000 -8: X=0.73918000 Y=0.09370000 Z=0.83060000 -8: X=0.76082000 Y=0.90630000 Z=0.33060000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25316000 Y=0.55236000 Z=0.49298000 MULT= 4 ISPLIT= 8 -9: X=0.24684000 Y=0.44764000 Z=0.99298000 -9: X=0.74684000 Y=0.55236000 Z=0.49298000 -9: X=0.75316000 Y=0.44764000 Z=0.99298000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 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=0.57656000 Z=0.23459000 MULT= 2 ISPLIT= 8 -10: X=0.50000000 Y=0.42344000 Z=0.73459000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.17360000 Z=0.16462000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.82640000 Z=0.66462000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.42233000 Z=0.72949000 MULT= 2 ISPLIT= 8 -12: X=0.50000000 Y=0.57767000 Z=0.22949000 N NPT= 781 R0=.000100000 RMT= 1.64 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000