P LATTICE,NONEQUIV.ATOMS 4 86 P42/n MODE OF CALC=RELA unit=bohr 24.073221 24.073221 11.893936 90.000000 90.000000 90.000000 ATOM -1: X=0.53000000 Y=0.07470000 Z=0.25890000 MULT= 8 ISPLIT=15 -1: X=0.47000000 Y=0.92530000 Z=0.74110000 -1: X=0.92530000 Y=0.03000000 Z=0.75890000 -1: X=0.07470000 Y=0.97000000 Z=0.24110000 -1: X=0.97000000 Y=0.42530000 Z=0.25890000 -1: X=0.03000000 Y=0.57470000 Z=0.74110000 -1: X=0.57470000 Y=0.47000000 Z=0.75890000 -1: X=0.42530000 Y=0.53000000 Z=0.24110000 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=0.13510000 Y=0.66730000 Z=0.22600000 MULT= 8 ISPLIT=15 -2: X=0.86490000 Y=0.33270000 Z=0.77400000 -2: X=0.33270000 Y=0.63510000 Z=0.72600000 -2: X=0.66730000 Y=0.36490000 Z=0.27400000 -2: X=0.36490000 Y=0.83270000 Z=0.22600000 -2: X=0.63510000 Y=0.16730000 Z=0.77400000 -2: X=0.16730000 Y=0.86490000 Z=0.72600000 -2: X=0.83270000 Y=0.13510000 Z=0.27400000 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 -3: X=0.11400000 Y=0.21600000 Z=0.51790000 MULT= 8 ISPLIT=15 -3: X=0.88600000 Y=0.78400000 Z=0.48210000 -3: X=0.78400000 Y=0.61400000 Z=0.01790000 -3: X=0.21600000 Y=0.38600000 Z=0.98210000 -3: X=0.38600000 Y=0.28400000 Z=0.51790000 -3: X=0.61400000 Y=0.71600000 Z=0.48210000 -3: X=0.71600000 Y=0.88600000 Z=0.01790000 -3: X=0.28400000 Y=0.11400000 Z=0.98210000 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 -4: X=0.04710000 Y=0.20370000 Z=0.02700000 MULT= 8 ISPLIT=15 -4: X=0.95290000 Y=0.79630000 Z=0.97300000 -4: X=0.79630000 Y=0.54710000 Z=0.52700000 -4: X=0.20370000 Y=0.45290000 Z=0.47300000 -4: X=0.45290000 Y=0.29630000 Z=0.02700000 -4: X=0.54710000 Y=0.70370000 Z=0.97300000 -4: X=0.70370000 Y=0.95290000 Z=0.52700000 -4: X=0.29630000 Y=0.04710000 Z=0.47300000 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