P LATTICE,NONEQUIV.ATOMS 5 14 P21/n MODE OF CALC=RELA unit=bohr 16.778878 18.808444 8.388494 90.000000 90.000000 90.620000 ATOM -1: X=0.12660000 Y=0.74440000 Z=0.24530000 MULT= 4 ISPLIT=15 -1: X=0.87340000 Y=0.25560000 Z=0.75470000 -1: X=0.37340000 Y=0.75560000 Z=0.74530000 -1: X=0.62660000 Y=0.24440000 Z=0.25470000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12346000 Y=0.37631000 Z=0.24400000 MULT= 4 ISPLIT=15 -2: X=0.87654000 Y=0.62369000 Z=0.75600000 -2: X=0.37654000 Y=0.12369000 Z=0.74400000 -2: X=0.62346000 Y=0.87631000 Z=0.25600000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36320000 Y=0.00007000 Z=0.19590000 MULT= 4 ISPLIT=15 -3: X=0.63680000 Y=0.99993000 Z=0.80410000 -3: X=0.13680000 Y=0.49993000 Z=0.69590000 -3: X=0.86320000 Y=0.50007000 Z=0.30410000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37560000 Y=0.50060000 Z=0.24170000 MULT= 4 ISPLIT=15 -4: X=0.62440000 Y=0.49940000 Z=0.75830000 -4: X=0.12440000 Y=0.99940000 Z=0.74170000 -4: X=0.87560000 Y=0.00060000 Z=0.25830000 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=0.11320000 Y=0.12360000 Z=0.21190000 MULT= 4 ISPLIT=15 -5: X=0.88680000 Y=0.87640000 Z=0.78810000 -5: X=0.38680000 Y=0.37640000 Z=0.71190000 -5: X=0.61320000 Y=0.62360000 Z=0.28810000 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