P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 22.039876 7.618998 19.261978 90.000000 90.000000 90.000000 ATOM -1: X=0.02115000 Y=0.25000000 Z=0.62361000 MULT= 4 ISPLIT= 8 -1: X=0.97885000 Y=0.75000000 Z=0.37639000 -1: X=0.52115000 Y=0.25000000 Z=0.87639000 -1: X=0.47885000 Y=0.75000000 Z=0.12361000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.59942000 Y=0.25000000 Z=0.57980000 MULT= 4 ISPLIT= 8 -2: X=0.40058000 Y=0.75000000 Z=0.42020000 -2: X=0.09942000 Y=0.25000000 Z=0.92020000 -2: X=0.90058000 Y=0.75000000 Z=0.07980000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.30109000 Y=0.25000000 Z=0.65916000 MULT= 4 ISPLIT= 8 -3: X=0.69891000 Y=0.75000000 Z=0.34084000 -3: X=0.80109000 Y=0.25000000 Z=0.84084000 -3: X=0.19891000 Y=0.75000000 Z=0.15916000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.17826000 Y=0.25000000 Z=0.38712000 MULT= 4 ISPLIT= 8 -4: X=0.82174000 Y=0.75000000 Z=0.61288000 -4: X=0.67826000 Y=0.25000000 Z=0.11288000 -4: X=0.32174000 Y=0.75000000 Z=0.88712000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.32370000 Y=0.25000000 Z=0.01660000 MULT= 4 ISPLIT= 8 -5: X=0.67630000 Y=0.75000000 Z=0.98340000 -5: X=0.82370000 Y=0.25000000 Z=0.48340000 -5: X=0.17630000 Y=0.75000000 Z=0.51660000 Si NPT= 781 R0=.000100000 RMT= 1.86 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.34390000 Y=0.25000000 Z=0.24720000 MULT= 4 ISPLIT= 8 -6: X=0.65610000 Y=0.75000000 Z=0.75280000 -6: X=0.84390000 Y=0.25000000 Z=0.25280000 -6: X=0.15610000 Y=0.75000000 Z=0.74720000 Si NPT= 781 R0=.000100000 RMT= 1.86 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.04310000 Y=0.25000000 Z=0.18810000 MULT= 4 ISPLIT= 8 -7: X=0.95690000 Y=0.75000000 Z=0.81190000 -7: X=0.54310000 Y=0.25000000 Z=0.31190000 -7: X=0.45690000 Y=0.75000000 Z=0.68810000 Si NPT= 781 R0=.000100000 RMT= 1.86 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000