P LATTICE,NONEQUIV.ATOMS 16 59 Pmmn MODE OF CALC=RELA unit=bohr 22.982849 34.124675 16.359926 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.66932000 Z=0.42059000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.33068000 Z=0.57941000 -1: X=0.75000000 Y=0.16932000 Z=0.57941000 -1: X=0.25000000 Y=0.83068000 Z=0.42059000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.13551000 Y=0.58593000 Z=0.19756000 MULT= 8 ISPLIT= 8 -2: X=0.86449000 Y=0.41407000 Z=0.80244000 -2: X=0.63551000 Y=0.08593000 Z=0.80244000 -2: X=0.36449000 Y=0.91407000 Z=0.19756000 -2: X=0.36449000 Y=0.58593000 Z=0.19756000 -2: X=0.63551000 Y=0.41407000 Z=0.80244000 -2: X=0.86449000 Y=0.08593000 Z=0.80244000 -2: X=0.13551000 Y=0.91407000 Z=0.19756000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.51564000 Z=0.43591000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.48436000 Z=0.56409000 -3: X=0.75000000 Y=0.01564000 Z=0.56409000 -3: X=0.25000000 Y=0.98436000 Z=0.43591000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.63779000 Y=0.25000000 Z=0.35418000 MULT= 4 ISPLIT= 8 -4: X=0.36221000 Y=0.75000000 Z=0.64582000 -4: X=0.13779000 Y=0.75000000 Z=0.64582000 -4: X=0.86221000 Y=0.25000000 Z=0.35418000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.09116000 Y=0.08561000 Z=0.76666000 MULT= 8 ISPLIT= 8 -5: X=0.90884000 Y=0.91439000 Z=0.23334000 -5: X=0.59116000 Y=0.58561000 Z=0.23334000 -5: X=0.40884000 Y=0.41439000 Z=0.76666000 -5: X=0.40884000 Y=0.08561000 Z=0.76666000 -5: X=0.59116000 Y=0.91439000 Z=0.23334000 -5: X=0.90884000 Y=0.58561000 Z=0.23334000 -5: X=0.09116000 Y=0.41439000 Z=0.76666000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 -6: X=0.50000000 Y=0.00000000 Z=0.00000000 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50263000 Y=0.15153000 Z=0.02563000 MULT= 8 ISPLIT= 8 -7: X=0.49737000 Y=0.84847000 Z=0.97437000 -7: X=0.00263000 Y=0.65153000 Z=0.97437000 -7: X=0.99737000 Y=0.34847000 Z=0.02563000 -7: X=0.99737000 Y=0.15153000 Z=0.02563000 -7: X=0.00263000 Y=0.84847000 Z=0.97437000 -7: X=0.49737000 Y=0.65153000 Z=0.97437000 -7: X=0.50263000 Y=0.34847000 Z=0.02563000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25000000 Y=0.25000000 Z=0.41010000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.75000000 Z=0.58990000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25000000 Y=0.11540000 Z=0.57180000 MULT= 4 ISPLIT= 8 -9: X=0.75000000 Y=0.88460000 Z=0.42820000 -9: X=0.75000000 Y=0.61540000 Z=0.42820000 -9: X=0.25000000 Y=0.38460000 Z=0.57180000 Sn NPT= 781 R0=.000010000 RMT= 2.39 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.05943000 Y=0.25000000 Z=0.22850000 MULT= 4 ISPLIT= 8 -10: X=0.94057000 Y=0.75000000 Z=0.77150000 -10: X=0.55943000 Y=0.75000000 Z=0.77150000 -10: X=0.44057000 Y=0.25000000 Z=0.22850000 Sn NPT= 781 R0=.000010000 RMT= 2.39 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.50850000 Y=0.07940000 Z=0.39540000 MULT= 8 ISPLIT= 8 -11: X=0.49150000 Y=0.92060000 Z=0.60460000 -11: X=0.00850000 Y=0.57940000 Z=0.60460000 -11: X=0.99150000 Y=0.42060000 Z=0.39540000 -11: X=0.99150000 Y=0.07940000 Z=0.39540000 -11: X=0.00850000 Y=0.92060000 Z=0.60460000 -11: X=0.49150000 Y=0.57940000 Z=0.60460000 -11: X=0.50850000 Y=0.42060000 Z=0.39540000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.25000000 Y=0.57400000 Z=0.82750000 MULT= 4 ISPLIT= 8 -12: X=0.75000000 Y=0.42600000 Z=0.17250000 -12: X=0.75000000 Y=0.07400000 Z=0.17250000 -12: X=0.25000000 Y=0.92600000 Z=0.82750000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.25000000 Y=0.08650000 Z=0.12190000 MULT= 4 ISPLIT= 8 -13: X=0.75000000 Y=0.91350000 Z=0.87810000 -13: X=0.75000000 Y=0.58650000 Z=0.87810000 -13: X=0.25000000 Y=0.41350000 Z=0.12190000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -14: X=0.00100000 Y=0.25000000 Z=0.67110000 MULT= 4 ISPLIT= 8 -14: X=0.99900000 Y=0.75000000 Z=0.32890000 -14: X=0.50100000 Y=0.75000000 Z=0.32890000 -14: X=0.49900000 Y=0.25000000 Z=0.67110000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.25000000 Y=0.25000000 Z=0.88820000 MULT= 2 ISPLIT= 8 -15: X=0.75000000 Y=0.75000000 Z=0.11180000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.25000000 Y=0.75000000 Z=0.03830000 MULT= 2 ISPLIT= 8 -16: X=0.75000000 Y=0.25000000 Z=0.96170000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000