P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 13.256429 25.424375 13.490755 90.000000 90.000000 90.000000 ATOM -1: X=0.16000000 Y=0.62500000 Z=0.16800000 MULT= 8 ISPLIT=15 -1: X=0.84000000 Y=0.37500000 Z=0.83200000 -1: X=0.66000000 Y=0.62500000 Z=0.33200000 -1: X=0.34000000 Y=0.37500000 Z=0.66800000 -1: X=0.34000000 Y=0.12500000 Z=0.66800000 -1: X=0.66000000 Y=0.87500000 Z=0.33200000 -1: X=0.84000000 Y=0.12500000 Z=0.83200000 -1: X=0.16000000 Y=0.87500000 Z=0.16800000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00600000 Y=0.09300000 Z=0.32200000 MULT= 8 ISPLIT=15 -2: X=0.99400000 Y=0.90700000 Z=0.67800000 -2: X=0.50600000 Y=0.09300000 Z=0.17800000 -2: X=0.49400000 Y=0.90700000 Z=0.82200000 -2: X=0.49400000 Y=0.59300000 Z=0.82200000 -2: X=0.50600000 Y=0.40700000 Z=0.17800000 -2: X=0.99400000 Y=0.59300000 Z=0.67800000 -2: X=0.00600000 Y=0.40700000 Z=0.32200000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16800000 Y=0.25000000 Z=0.00500000 MULT= 4 ISPLIT=15 -3: X=0.83200000 Y=0.75000000 Z=0.99500000 -3: X=0.66800000 Y=0.25000000 Z=0.49500000 -3: X=0.33200000 Y=0.75000000 Z=0.50500000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32700000 Y=0.54500000 Z=0.44700000 MULT= 8 ISPLIT=15 -4: X=0.67300000 Y=0.45500000 Z=0.55300000 -4: X=0.82700000 Y=0.54500000 Z=0.05300000 -4: X=0.17300000 Y=0.45500000 Z=0.94700000 -4: X=0.17300000 Y=0.04500000 Z=0.94700000 -4: X=0.82700000 Y=0.95500000 Z=0.05300000 -4: X=0.67300000 Y=0.04500000 Z=0.55300000 -4: X=0.32700000 Y=0.95500000 Z=0.44700000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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=0.04000000 Y=0.25000000 Z=0.62600000 MULT= 4 ISPLIT=15 -5: X=0.96000000 Y=0.75000000 Z=0.37400000 -5: X=0.54000000 Y=0.25000000 Z=0.87400000 -5: X=0.46000000 Y=0.75000000 Z=0.12600000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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 -6: X=0.30700000 Y=0.25000000 Z=0.36300000 MULT= 4 ISPLIT=15 -6: X=0.69300000 Y=0.75000000 Z=0.63700000 -6: X=0.80700000 Y=0.25000000 Z=0.13700000 -6: X=0.19300000 Y=0.75000000 Z=0.86300000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000