P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 33.962158 7.158283 19.462289 90.000000 90.000000 90.000000 ATOM -1: X=0.43230000 Y=0.25000000 Z=0.01570000 MULT= 4 ISPLIT= 8 -1: X=0.56770000 Y=0.75000000 Z=0.98430000 -1: X=0.93230000 Y=0.25000000 Z=0.48430000 -1: X=0.06770000 Y=0.75000000 Z=0.51570000 Li NPT= 781 R0=.000100000 RMT= 2.33 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.02780000 Y=0.25000000 Z=0.09110000 MULT= 4 ISPLIT= 8 -2: X=0.97220000 Y=0.75000000 Z=0.90890000 -2: X=0.52780000 Y=0.25000000 Z=0.40890000 -2: X=0.47220000 Y=0.75000000 Z=0.59110000 Li NPT= 781 R0=.000100000 RMT= 2.33 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.18760000 Y=0.25000000 Z=0.43930000 MULT= 4 ISPLIT= 8 -3: X=0.81240000 Y=0.75000000 Z=0.56070000 -3: X=0.68760000 Y=0.25000000 Z=0.06070000 -3: X=0.31240000 Y=0.75000000 Z=0.93930000 Li NPT= 781 R0=.000100000 RMT= 2.33 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.07545000 Y=0.25000000 Z=0.75060000 MULT= 4 ISPLIT= 8 -4: X=0.92455000 Y=0.75000000 Z=0.24940000 -4: X=0.57545000 Y=0.25000000 Z=0.74940000 -4: X=0.42455000 Y=0.75000000 Z=0.25060000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.69666000 Y=0.25000000 Z=0.52254000 MULT= 4 ISPLIT= 8 -5: X=0.30334000 Y=0.75000000 Z=0.47746000 -5: X=0.19666000 Y=0.25000000 Z=0.97746000 -5: X=0.80334000 Y=0.75000000 Z=0.02254000 Si NPT= 781 R0=.000100000 RMT= 2.23 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=0.05518000 Y=0.25000000 Z=0.33318000 MULT= 4 ISPLIT= 8 -6: X=0.94482000 Y=0.75000000 Z=0.66682000 -6: X=0.55518000 Y=0.25000000 Z=0.16682000 -6: X=0.44482000 Y=0.75000000 Z=0.83318000 Si NPT= 781 R0=.000100000 RMT= 2.23 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=0.29478000 Y=0.25000000 Z=0.14247000 MULT= 4 ISPLIT= 8 -7: X=0.70522000 Y=0.75000000 Z=0.85753000 -7: X=0.79478000 Y=0.25000000 Z=0.35753000 -7: X=0.20522000 Y=0.75000000 Z=0.64247000 Si NPT= 781 R0=.000100000 RMT= 2.23 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 -8: X=0.38134000 Y=0.25000000 Z=0.50402000 MULT= 4 ISPLIT= 8 -8: X=0.61866000 Y=0.75000000 Z=0.49598000 -8: X=0.88134000 Y=0.25000000 Z=0.99598000 -8: X=0.11866000 Y=0.75000000 Z=0.00402000 Si NPT= 781 R0=.000100000 RMT= 2.23 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 -9: X=0.38238000 Y=0.25000000 Z=0.74119000 MULT= 4 ISPLIT= 8 -9: X=0.61762000 Y=0.75000000 Z=0.25881000 -9: X=0.88238000 Y=0.25000000 Z=0.75881000 -9: X=0.11762000 Y=0.75000000 Z=0.24119000 Si NPT= 781 R0=.000100000 RMT= 2.23 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 -10: X=0.24901000 Y=0.25000000 Z=0.75901000 MULT= 4 ISPLIT= 8 -10: X=0.75099000 Y=0.75000000 Z=0.24099000 -10: X=0.74901000 Y=0.25000000 Z=0.74099000 -10: X=0.25099000 Y=0.75000000 Z=0.25901000 Si NPT= 781 R0=.000100000 RMT= 2.23 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000