P LATTICE,NONEQUIV.ATOMS 20 19 P212121 MODE OF CALC=RELA unit=bohr 8.051934 29.772635 63.404091 90.000000 90.000000 90.000000 ATOM -1: X=0.26260000 Y=0.31340000 Z=0.32670000 MULT= 4 ISPLIT= 8 -1: X=0.23740000 Y=0.68660000 Z=0.82670000 -1: X=0.76260000 Y=0.18660000 Z=0.67330000 -1: X=0.73740000 Y=0.81340000 Z=0.17330000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27420000 Y=0.38220000 Z=0.45370000 MULT= 4 ISPLIT= 8 -2: X=0.22580000 Y=0.61780000 Z=0.95370000 -2: X=0.77420000 Y=0.11780000 Z=0.54630000 -2: X=0.72580000 Y=0.88220000 Z=0.04630000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18830000 Y=0.53240000 Z=0.07740000 MULT= 4 ISPLIT= 8 -3: X=0.31170000 Y=0.46760000 Z=0.57740000 -3: X=0.68830000 Y=0.96760000 Z=0.92260000 -3: X=0.81170000 Y=0.03240000 Z=0.42260000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23000000 Y=0.46470000 Z=0.20840000 MULT= 4 ISPLIT= 8 -4: X=0.27000000 Y=0.53530000 Z=0.70840000 -4: X=0.73000000 Y=0.03530000 Z=0.79160000 -4: X=0.77000000 Y=0.96470000 Z=0.29160000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.73170000 Y=0.30080000 Z=0.11010000 MULT= 4 ISPLIT= 8 -5: X=0.76830000 Y=0.69920000 Z=0.61010000 -5: X=0.23170000 Y=0.19920000 Z=0.88990000 -5: X=0.26830000 Y=0.80080000 Z=0.38990000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.23360000 Y=0.12800000 Z=0.01540000 MULT= 4 ISPLIT= 8 -6: X=0.26640000 Y=0.87200000 Z=0.51540000 -6: X=0.73360000 Y=0.37200000 Z=0.98460000 -6: X=0.76640000 Y=0.62800000 Z=0.48460000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.26240000 Y=0.70270000 Z=0.27220000 MULT= 4 ISPLIT= 8 -7: X=0.23760000 Y=0.29730000 Z=0.77220000 -7: X=0.76240000 Y=0.79730000 Z=0.72780000 -7: X=0.73760000 Y=0.20270000 Z=0.22780000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24650000 Y=0.05280000 Z=0.13960000 MULT= 4 ISPLIT= 8 -8: X=0.25350000 Y=0.94720000 Z=0.63960000 -8: X=0.74650000 Y=0.44720000 Z=0.86040000 -8: X=0.75350000 Y=0.55280000 Z=0.36040000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.20230000 Y=0.26060000 Z=0.16690000 MULT= 4 ISPLIT= 8 -9: X=0.29770000 Y=0.73940000 Z=0.66690000 -9: X=0.70230000 Y=0.23940000 Z=0.83310000 -9: X=0.79770000 Y=0.76060000 Z=0.33310000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.70830000 Y=0.09890000 Z=0.07190000 MULT= 4 ISPLIT= 8 -10: X=0.79170000 Y=0.90110000 Z=0.57190000 -10: X=0.20830000 Y=0.40110000 Z=0.92810000 -10: X=0.29170000 Y=0.59890000 Z=0.42810000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.20150000 Y=0.33290000 Z=0.04830000 MULT= 4 ISPLIT= 8 -11: X=0.29850000 Y=0.66710000 Z=0.54830000 -11: X=0.70150000 Y=0.16710000 Z=0.95170000 -11: X=0.79850000 Y=0.83290000 Z=0.45170000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.25460000 Y=0.27140000 Z=0.53690000 MULT= 4 ISPLIT= 8 -12: X=0.24540000 Y=0.72860000 Z=0.03690000 -12: X=0.75460000 Y=0.22860000 Z=0.46310000 -12: X=0.74540000 Y=0.77140000 Z=0.96310000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.26880000 Y=0.10710000 Z=0.61420000 MULT= 4 ISPLIT= 8 -13: X=0.23120000 Y=0.89290000 Z=0.11420000 -13: X=0.76880000 Y=0.39290000 Z=0.38580000 -13: X=0.73120000 Y=0.60710000 Z=0.88580000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.29520000 Y=0.03180000 Z=0.49100000 MULT= 4 ISPLIT= 8 -14: X=0.20480000 Y=0.96820000 Z=0.99100000 -14: X=0.79520000 Y=0.46820000 Z=0.50900000 -14: X=0.70480000 Y=0.53180000 Z=0.00900000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.27870000 Y=0.51790000 Z=0.30850000 MULT= 4 ISPLIT= 8 -15: X=0.22130000 Y=0.48210000 Z=0.80850000 -15: X=0.77870000 Y=0.98210000 Z=0.69150000 -15: X=0.72130000 Y=0.01790000 Z=0.19150000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.70400000 Y=0.46250000 Z=0.13790000 MULT= 4 ISPLIT= 8 -16: X=0.79600000 Y=0.53750000 Z=0.63790000 -16: X=0.20400000 Y=0.03750000 Z=0.86210000 -16: X=0.29600000 Y=0.96250000 Z=0.36210000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.21790000 Y=0.66720000 Z=0.14780000 MULT= 4 ISPLIT= 8 -17: X=0.28210000 Y=0.33280000 Z=0.64780000 -17: X=0.71790000 Y=0.83280000 Z=0.85220000 -17: X=0.78210000 Y=0.16720000 Z=0.35220000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.26160000 Y=0.13860000 Z=0.74000000 MULT= 4 ISPLIT= 8 -18: X=0.23840000 Y=0.86140000 Z=0.24000000 -18: X=0.76160000 Y=0.36140000 Z=0.26000000 -18: X=0.73840000 Y=0.63860000 Z=0.76000000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.19540000 Y=0.13750000 Z=0.27740000 MULT= 4 ISPLIT= 8 -19: X=0.30460000 Y=0.86250000 Z=0.77740000 -19: X=0.69540000 Y=0.36250000 Z=0.72260000 -19: X=0.80460000 Y=0.63750000 Z=0.22260000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.11930000 Y=0.19370000 Z=0.40800000 MULT= 4 ISPLIT= 8 -20: X=0.38070000 Y=0.80630000 Z=0.90800000 -20: X=0.61930000 Y=0.30630000 Z=0.59200000 -20: X=0.88070000 Y=0.69370000 Z=0.09200000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000