P LATTICE,NONEQUIV.ATOMS 54 1 P1 MODE OF CALC=RELA unit=bohr 6.245545 26.949384 26.956943 60.050000 88.300000 88.410000 ATOM -1: X=0.61100000 Y=0.56470000 Z=0.28420000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61520000 Y=0.20620000 Z=0.32420000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.55680000 Y=0.24820000 Z=0.64190000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.58010000 Y=0.59590000 Z=0.96840000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.56690000 Y=0.89110000 Z=0.60920000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.60130000 Y=0.53100000 Z=0.67350000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.56710000 Y=0.91670000 Z=0.29520000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.65130000 Y=0.21720000 Z=0.96010000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.53070000 Y=0.88450000 Z=0.99480000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.09520000 Y=0.33920000 Z=0.41650000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.06910000 Y=0.33310000 Z=0.50950000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -12: X=0.11590000 Y=0.43240000 Z=0.33060000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -13: X=0.09150000 Y=0.25260000 Z=0.41030000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -14: X=0.08260000 Y=0.67340000 Z=0.75010000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.08940000 Y=0.68020000 Z=0.83600000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -16: X=0.07400000 Y=0.75870000 Z=0.65690000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -17: X=0.08450000 Y=0.57930000 Z=0.75750000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -18: X=0.08700000 Y=0.00700000 Z=0.08310000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.09060000 Y=0.92180000 Z=0.17590000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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=0.16220000 Y=0.09840000 Z=0.07410000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -22: X=0.58830000 Y=0.65850000 Z=0.43050000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.58320000 Y=0.68850000 Z=0.50100000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -24: X=0.59760000 Y=0.55650000 Z=0.46070000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -25: X=0.58370000 Y=0.72800000 Z=0.32880000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -26: X=0.55340000 Y=0.00840000 Z=0.73530000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.55430000 Y=0.90690000 Z=0.76620000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -28: X=0.55970000 Y=0.07900000 Z=0.63430000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -29: X=0.55020000 Y=0.03930000 Z=0.80570000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -30: X=0.61710000 Y=0.35260000 Z=0.08460000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.60350000 Y=0.42290000 Z=0.98330000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -32: X=0.60480000 Y=0.38320000 Z=0.15510000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -33: X=0.63750000 Y=0.25120000 Z=0.11610000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -34: X=0.07750000 Y=0.68530000 Z=0.08090000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.14150000 Y=0.69510000 Z=0.16330000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -36: X=0.04660000 Y=0.59280000 Z=0.08990000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -37: X=0.03840000 Y=0.77070000 Z=0.98830000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -38: X=0.08640000 Y=0.00320000 Z=0.40710000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -39: X=0.15880000 Y=0.08530000 Z=0.31460000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -40: X=0.05300000 Y=0.01310000 Z=0.49070000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -41: X=0.04680000 Y=0.91020000 Z=0.41520000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -42: X=0.09760000 Y=0.33090000 Z=0.76190000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -43: X=0.00430000 Y=0.23890000 Z=0.77290000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -44: X=0.13360000 Y=0.41330000 Z=0.66880000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -45: X=0.15480000 Y=0.33770000 Z=0.84700000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.25 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 -46: X=0.09600000 Y=0.43990000 Z=0.19080000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -47: X=0.06900000 Y=0.11500000 Z=0.54000000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -48: X=0.09900000 Y=0.46360000 Z=0.51730000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -49: X=0.09000000 Y=0.77190000 Z=0.23700000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -50: X=0.13900000 Y=0.15900000 Z=0.16370000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -51: X=0.03500000 Y=0.08610000 Z=0.85000000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -52: X=0.07500000 Y=0.75930000 Z=0.52180000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -53: X=0.11400000 Y=0.44530000 Z=0.89110000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -54: X=0.05700000 Y=0.81400000 Z=0.83600000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000