P LATTICE,NONEQUIV.ATOMS 8 136 P42/mnm MODE OF CALC=RELA unit=bohr 10.979309 10.979309 39.160795 90.000000 90.000000 90.000000 ATOM -1: X=0.24470000 Y=0.75530000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.75530000 Y=0.24470000 Z=0.00000000 -1: X=0.74470000 Y=0.74470000 Z=0.50000000 -1: X=0.25530000 Y=0.25530000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23190000 Y=0.23190000 Z=0.31610000 MULT= 8 ISPLIT=15 -2: X=0.76810000 Y=0.76810000 Z=0.68390000 -2: X=0.26810000 Y=0.73190000 Z=0.81610000 -2: X=0.73190000 Y=0.26810000 Z=0.18390000 -2: X=0.76810000 Y=0.76810000 Z=0.31610000 -2: X=0.23190000 Y=0.23190000 Z=0.68390000 -2: X=0.73190000 Y=0.26810000 Z=0.81610000 -2: X=0.26810000 Y=0.73190000 Z=0.18390000 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=0.24710000 Y=0.24710000 Z=0.09740000 MULT= 8 ISPLIT=15 -3: X=0.75290000 Y=0.75290000 Z=0.90260000 -3: X=0.25290000 Y=0.74710000 Z=0.59740000 -3: X=0.74710000 Y=0.25290000 Z=0.40260000 -3: X=0.75290000 Y=0.75290000 Z=0.09740000 -3: X=0.24710000 Y=0.24710000 Z=0.90260000 -3: X=0.74710000 Y=0.25290000 Z=0.59740000 -3: X=0.25290000 Y=0.74710000 Z=0.40260000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.19400000 Y=0.19400000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.80600000 Y=0.80600000 Z=0.00000000 -4: X=0.30600000 Y=0.69400000 Z=0.50000000 -4: X=0.69400000 Y=0.30600000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.31600000 Y=0.31600000 Z=0.21000000 MULT= 8 ISPLIT=15 -5: X=0.68400000 Y=0.68400000 Z=0.79000000 -5: X=0.18400000 Y=0.81600000 Z=0.71000000 -5: X=0.81600000 Y=0.18400000 Z=0.29000000 -5: X=0.68400000 Y=0.68400000 Z=0.21000000 -5: X=0.31600000 Y=0.31600000 Z=0.79000000 -5: X=0.81600000 Y=0.18400000 Z=0.71000000 -5: X=0.18400000 Y=0.81600000 Z=0.29000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.50000000 Z=0.10100000 MULT= 8 ISPLIT=15 -6: X=0.00000000 Y=0.50000000 Z=0.89900000 -6: X=0.00000000 Y=0.50000000 Z=0.60100000 -6: X=0.00000000 Y=0.50000000 Z=0.39900000 -6: X=0.50000000 Y=0.00000000 Z=0.60100000 -6: X=0.50000000 Y=0.00000000 Z=0.39900000 -6: X=0.50000000 Y=0.00000000 Z=0.10100000 -6: X=0.50000000 Y=0.00000000 Z=0.89900000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.12200000 MULT= 4 ISPLIT=15 -7: X=0.00000000 Y=0.00000000 Z=0.87800000 -7: X=0.50000000 Y=0.50000000 Z=0.62200000 -7: X=0.50000000 Y=0.50000000 Z=0.37800000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.39600000 MULT= 4 ISPLIT=15 -8: X=0.00000000 Y=0.00000000 Z=0.60400000 -8: X=0.50000000 Y=0.50000000 Z=0.89600000 -8: X=0.50000000 Y=0.50000000 Z=0.10400000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000