P LATTICE,NONEQUIV.ATOMS 21 19 P212121 MODE OF CALC=RELA unit=bohr 17.054778 41.341539 61.191600 90.000000 90.000000 90.000000 ATOM -1: X=0.45630000 Y=0.05410000 Z=0.16300000 MULT= 4 ISPLIT= 8 -1: X=0.04370000 Y=0.94590000 Z=0.66300000 -1: X=0.95630000 Y=0.44590000 Z=0.83700000 -1: X=0.54370000 Y=0.55410000 Z=0.33700000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04570000 Y=0.05250000 Z=0.16200000 MULT= 4 ISPLIT= 8 -2: X=0.45430000 Y=0.94750000 Z=0.66200000 -2: X=0.54570000 Y=0.44750000 Z=0.83800000 -2: X=0.95430000 Y=0.55250000 Z=0.33800000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.46360000 Y=0.24430000 Z=0.16660000 MULT= 4 ISPLIT= 8 -3: X=0.03640000 Y=0.75570000 Z=0.66660000 -3: X=0.96360000 Y=0.25570000 Z=0.83340000 -3: X=0.53640000 Y=0.74430000 Z=0.33340000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02190000 Y=0.24020000 Z=0.16730000 MULT= 4 ISPLIT= 8 -4: X=0.47810000 Y=0.75980000 Z=0.66730000 -4: X=0.52190000 Y=0.25980000 Z=0.83270000 -4: X=0.97810000 Y=0.74020000 Z=0.33270000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02600000 Y=0.03820000 Z=0.55080000 MULT= 4 ISPLIT= 8 -5: X=0.47400000 Y=0.96180000 Z=0.05080000 -5: X=0.52600000 Y=0.46180000 Z=0.44920000 -5: X=0.97400000 Y=0.53820000 Z=0.94920000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.47410000 Y=0.03570000 Z=0.54890000 MULT= 4 ISPLIT= 8 -6: X=0.02590000 Y=0.96430000 Z=0.04890000 -6: X=0.97410000 Y=0.46430000 Z=0.45110000 -6: X=0.52590000 Y=0.53570000 Z=0.95110000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.52220000 Y=0.45600000 Z=0.22970000 MULT= 4 ISPLIT= 8 -7: X=0.97780000 Y=0.54400000 Z=0.72970000 -7: X=0.02220000 Y=0.04400000 Z=0.77030000 -7: X=0.47780000 Y=0.95600000 Z=0.27030000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.46750000 Y=0.04750000 Z=0.77120000 MULT= 4 ISPLIT= 8 -8: X=0.03250000 Y=0.95250000 Z=0.27120000 -8: X=0.96750000 Y=0.45250000 Z=0.22880000 -8: X=0.53250000 Y=0.54750000 Z=0.72880000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24940000 Y=0.13080000 Z=0.07730000 MULT= 4 ISPLIT= 8 -9: X=0.25060000 Y=0.86920000 Z=0.57730000 -9: X=0.74940000 Y=0.36920000 Z=0.92270000 -9: X=0.75060000 Y=0.63080000 Z=0.42270000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.25320000 Y=0.09550000 Z=0.65930000 MULT= 4 ISPLIT= 8 -10: X=0.24680000 Y=0.90450000 Z=0.15930000 -10: X=0.75320000 Y=0.40450000 Z=0.34070000 -10: X=0.74680000 Y=0.59550000 Z=0.84070000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.24820000 Y=0.12400000 Z=0.25080000 MULT= 4 ISPLIT= 8 -11: X=0.25180000 Y=0.87600000 Z=0.75080000 -11: X=0.74820000 Y=0.37600000 Z=0.74920000 -11: X=0.75180000 Y=0.62400000 Z=0.24920000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.74310000 Y=0.38910000 Z=0.07600000 MULT= 4 ISPLIT= 8 -12: X=0.75690000 Y=0.61090000 Z=0.57600000 -12: X=0.24310000 Y=0.11090000 Z=0.92400000 -12: X=0.25690000 Y=0.88910000 Z=0.42400000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.24850000 Y=0.27760000 Z=0.53400000 MULT= 4 ISPLIT= 8 -13: X=0.25150000 Y=0.72240000 Z=0.03400000 -13: X=0.74850000 Y=0.22240000 Z=0.46600000 -13: X=0.75150000 Y=0.77760000 Z=0.96600000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.75100000 Y=0.18000000 Z=0.00880000 MULT= 4 ISPLIT= 8 -14: X=0.74900000 Y=0.82000000 Z=0.50880000 -14: X=0.25100000 Y=0.32000000 Z=0.99120000 -14: X=0.24900000 Y=0.68000000 Z=0.49120000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.24620000 Y=0.30850000 Z=0.34700000 MULT= 4 ISPLIT= 8 -15: X=0.25380000 Y=0.69150000 Z=0.84700000 -15: X=0.74620000 Y=0.19150000 Z=0.65300000 -15: X=0.75380000 Y=0.80850000 Z=0.15300000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.25150000 Y=0.11400000 Z=0.40910000 MULT= 4 ISPLIT= 8 -16: X=0.24850000 Y=0.88600000 Z=0.90910000 -16: X=0.75150000 Y=0.38600000 Z=0.59090000 -16: X=0.74850000 Y=0.61400000 Z=0.09090000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.24910000 Y=0.48970000 Z=0.09310000 MULT= 4 ISPLIT= 8 -17: X=0.25090000 Y=0.51030000 Z=0.59310000 -17: X=0.74910000 Y=0.01030000 Z=0.90690000 -17: X=0.75090000 Y=0.98970000 Z=0.40690000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.25690000 Y=0.67820000 Z=0.18740000 MULT= 4 ISPLIT= 8 -18: X=0.24310000 Y=0.32180000 Z=0.68740000 -18: X=0.75690000 Y=0.82180000 Z=0.81260000 -18: X=0.74310000 Y=0.17820000 Z=0.31260000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.22900000 Y=0.15680000 Z=0.16960000 MULT= 4 ISPLIT= 8 -19: X=0.27100000 Y=0.84320000 Z=0.66960000 -19: X=0.72900000 Y=0.34320000 Z=0.83040000 -19: X=0.77100000 Y=0.65680000 Z=0.33040000 O NPT= 781 R0=.000100000 RMT= 2.40 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 -20: X=0.23400000 Y=0.00220000 Z=0.09590000 MULT= 4 ISPLIT= 8 -20: X=0.26600000 Y=0.99780000 Z=0.59590000 -20: X=0.73400000 Y=0.49780000 Z=0.90410000 -20: X=0.76600000 Y=0.50220000 Z=0.40410000 O NPT= 781 R0=.000100000 RMT= 2.40 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 -21: X=0.24270000 Y=0.00160000 Z=0.72040000 MULT= 4 ISPLIT= 8 -21: X=0.25730000 Y=0.99840000 Z=0.22040000 -21: X=0.74270000 Y=0.49840000 Z=0.27960000 -21: X=0.75730000 Y=0.50160000 Z=0.77960000 O NPT= 781 R0=.000100000 RMT= 2.40 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000