P LATTICE,NONEQUIV.ATOMS 12 31 Pmn21 MODE OF CALC=RELA unit=bohr 10.790336 12.891712 17.651932 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.13055000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.86945000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.45 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.11836000 Z=0.63137000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.88164000 Z=0.13137000 Sr NPT= 781 R0=.000010000 RMT= 2.45 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25176000 Y=0.33307000 Z=0.31642000 MULT= 4 ISPLIT= 8 -3: X=0.24824000 Y=0.66693000 Z=0.81642000 -3: X=0.74824000 Y=0.33307000 Z=0.31642000 -3: X=0.75176000 Y=0.66693000 Z=0.81642000 Si NPT= 781 R0=.000100000 RMT= 1.47 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.94507000 Z=0.32289000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.05493000 Z=0.82289000 Si NPT= 781 R0=.000100000 RMT= 1.47 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.58042000 Z=0.53808000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.41958000 Z=0.03808000 Si NPT= 781 R0=.000100000 RMT= 1.47 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.59865000 Z=0.09772000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.40135000 Z=0.59772000 Si NPT= 781 R0=.000100000 RMT= 1.47 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.80910000 Z=0.47960000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.19090000 Z=0.97960000 N NPT= 781 R0=.000100000 RMT= 1.63 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.24781000 Y=0.08783000 Z=0.32718000 MULT= 4 ISPLIT= 8 -8: X=0.25219000 Y=0.91217000 Z=0.82718000 -8: X=0.75219000 Y=0.08783000 Z=0.32718000 -8: X=0.74781000 Y=0.91217000 Z=0.82718000 N NPT= 781 R0=.000100000 RMT= 1.63 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25112000 Y=0.44434000 Z=0.48949000 MULT= 4 ISPLIT= 8 -9: X=0.24888000 Y=0.55566000 Z=0.98949000 -9: X=0.74888000 Y=0.44434000 Z=0.48949000 -9: X=0.75112000 Y=0.55566000 Z=0.98949000 N NPT= 781 R0=.000100000 RMT= 1.63 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.41281000 Z=0.22655000 MULT= 2 ISPLIT= 8 -10: X=0.50000000 Y=0.58719000 Z=0.72655000 N NPT= 781 R0=.000100000 RMT= 1.63 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.82850000 Z=0.16450000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.17150000 Z=0.66450000 N NPT= 781 R0=.000100000 RMT= 1.63 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.57299000 Z=0.72776000 MULT= 2 ISPLIT= 8 -12: X=0.50000000 Y=0.42701000 Z=0.22776000 N NPT= 781 R0=.000100000 RMT= 1.63 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000