H LATTICE,NONEQUIV.ATOMS 28 169 P61 MODE OF CALC=RELA unit=bohr 18.887813 18.887813 46.859539 90.000000 90.000000120.000000 ATOM -1: X=0.20240000 Y=0.30360000 Z=0.12790000 MULT= 6 ISPLIT= 8 -1: X=0.89880000 Y=0.20240000 Z=0.29456667 -1: X=0.69640000 Y=0.89880000 Z=0.46123333 -1: X=0.79760000 Y=0.69640000 Z=0.62790000 -1: X=0.10120000 Y=0.79760000 Z=0.79456667 -1: X=0.30360000 Y=0.10120000 Z=0.96123333 Si NPT= 781 R0=.000100000 RMT= 1.39 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 -2: X=0.66140000 Y=0.36370000 Z=0.12927000 MULT= 6 ISPLIT= 8 -2: X=0.29770000 Y=0.66140000 Z=0.29593667 -2: X=0.63630000 Y=0.29770000 Z=0.46260333 -2: X=0.33860000 Y=0.63630000 Z=0.62927000 -2: X=0.70230000 Y=0.33860000 Z=0.79593667 -2: X=0.36370000 Y=0.70230000 Z=0.96260333 Si NPT= 781 R0=.000100000 RMT= 1.39 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 -3: X=0.32420000 Y=0.08780000 Z=0.63167000 MULT= 6 ISPLIT= 8 -3: X=0.23640000 Y=0.32420000 Z=0.79833667 -3: X=0.91220000 Y=0.23640000 Z=0.96500333 -3: X=0.67580000 Y=0.91220000 Z=0.13167000 -3: X=0.76360000 Y=0.67580000 Z=0.29833667 -3: X=0.08780000 Y=0.76360000 Z=0.46500333 Si NPT= 781 R0=.000100000 RMT= 1.39 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=0.35520000 Y=0.13340000 Z=0.30247000 MULT= 6 ISPLIT= 8 -4: X=0.22180000 Y=0.35520000 Z=0.46913667 -4: X=0.86660000 Y=0.22180000 Z=0.63580333 -4: X=0.64480000 Y=0.86660000 Z=0.80247000 -4: X=0.77820000 Y=0.64480000 Z=0.96913667 -4: X=0.13340000 Y=0.77820000 Z=0.13580333 Si NPT= 781 R0=.000100000 RMT= 1.39 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 -5: X=0.32660000 Y=0.09800000 Z=0.08640000 MULT= 6 ISPLIT= 8 -5: X=0.22860000 Y=0.32660000 Z=0.25306667 -5: X=0.90200000 Y=0.22860000 Z=0.41973333 -5: X=0.67340000 Y=0.90200000 Z=0.58640000 -5: X=0.77140000 Y=0.67340000 Z=0.75306667 -5: X=0.09800000 Y=0.77140000 Z=0.91973333 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36490000 Y=0.11930000 Z=0.75837000 MULT= 6 ISPLIT= 8 -6: X=0.24560000 Y=0.36490000 Z=0.92503667 -6: X=0.88070000 Y=0.24560000 Z=0.09170333 -6: X=0.63510000 Y=0.88070000 Z=0.25837000 -6: X=0.75440000 Y=0.63510000 Z=0.42503667 -6: X=0.11930000 Y=0.75440000 Z=0.59170333 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.29200000 Y=0.10310000 Z=0.42873000 MULT= 6 ISPLIT= 8 -7: X=0.18890000 Y=0.29200000 Z=0.59539667 -7: X=0.89690000 Y=0.18890000 Z=0.76206333 -7: X=0.70800000 Y=0.89690000 Z=0.92873000 -7: X=0.81110000 Y=0.70800000 Z=0.09539667 -7: X=0.10310000 Y=0.81110000 Z=0.26206333 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33080000 Y=0.64520000 Z=0.09060000 MULT= 6 ISPLIT= 8 -8: X=0.68560000 Y=0.33080000 Z=0.25726667 -8: X=0.35480000 Y=0.68560000 Z=0.42393333 -8: X=0.66920000 Y=0.35480000 Z=0.59060000 -8: X=0.31440000 Y=0.66920000 Z=0.75726667 -8: X=0.64520000 Y=0.31440000 Z=0.92393333 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.45570000 Y=0.02050000 Z=0.20227000 MULT= 6 ISPLIT= 8 -9: X=0.43520000 Y=0.45570000 Z=0.36893667 -9: X=0.97950000 Y=0.43520000 Z=0.53560333 -9: X=0.54430000 Y=0.97950000 Z=0.70227000 -9: X=0.56480000 Y=0.54430000 Z=0.86893667 -9: X=0.02050000 Y=0.56480000 Z=0.03560333 Na NPT= 781 R0=.000100000 RMT= 2.16 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=0.03140000 Y=0.47350000 Z=0.19697000 MULT= 6 ISPLIT= 8 -10: X=0.55790000 Y=0.03140000 Z=0.36363667 -10: X=0.52650000 Y=0.55790000 Z=0.53030333 -10: X=0.96860000 Y=0.52650000 Z=0.69697000 -10: X=0.44210000 Y=0.96860000 Z=0.86363667 -10: X=0.47350000 Y=0.44210000 Z=0.03030333 Na NPT= 781 R0=.000100000 RMT= 2.16 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 -11: X=0.55740000 Y=0.03910000 Z=0.01973000 MULT= 6 ISPLIT= 8 -11: X=0.51830000 Y=0.55740000 Z=0.18639667 -11: X=0.96090000 Y=0.51830000 Z=0.35306333 -11: X=0.44260000 Y=0.96090000 Z=0.51973000 -11: X=0.48170000 Y=0.44260000 Z=0.68639667 -11: X=0.03910000 Y=0.48170000 Z=0.85306333 Na NPT= 781 R0=.000100000 RMT= 2.16 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 -12: X=0.00430000 Y=0.01490000 Z=0.02800000 MULT= 6 ISPLIT= 8 -12: X=0.98940000 Y=0.00430000 Z=0.19466667 -12: X=0.98510000 Y=0.98940000 Z=0.36133333 -12: X=0.99570000 Y=0.98510000 Z=0.52800000 -12: X=0.01060000 Y=0.99570000 Z=0.69466667 -12: X=0.01490000 Y=0.01060000 Z=0.86133333 Na NPT= 781 R0=.000100000 RMT= 2.16 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 -13: X=0.31370000 Y=0.46290000 Z=0.09670000 MULT= 6 ISPLIT= 8 -13: X=0.85080000 Y=0.31370000 Z=0.26336667 -13: X=0.53710000 Y=0.85080000 Z=0.43003333 -13: X=0.68630000 Y=0.53710000 Z=0.59670000 -13: X=0.14920000 Y=0.68630000 Z=0.76336667 -13: X=0.46290000 Y=0.14920000 Z=0.93003333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.72210000 Y=0.05840000 Z=0.09257000 MULT= 6 ISPLIT= 8 -14: X=0.66370000 Y=0.72210000 Z=0.25923667 -14: X=0.94160000 Y=0.66370000 Z=0.42590333 -14: X=0.27790000 Y=0.94160000 Z=0.59257000 -14: X=0.33630000 Y=0.27790000 Z=0.75923667 -14: X=0.05840000 Y=0.33630000 Z=0.92590333 O NPT= 781 R0=.000100000 RMT= 1.61 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 -15: X=0.02810000 Y=0.27290000 Z=0.13620000 MULT= 6 ISPLIT= 8 -15: X=0.75520000 Y=0.02810000 Z=0.30286667 -15: X=0.72710000 Y=0.75520000 Z=0.46953333 -15: X=0.97190000 Y=0.72710000 Z=0.63620000 -15: X=0.24480000 Y=0.97190000 Z=0.80286667 -15: X=0.27290000 Y=0.24480000 Z=0.96953333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.31310000 Y=0.03660000 Z=0.02023000 MULT= 6 ISPLIT= 8 -16: X=0.27650000 Y=0.31310000 Z=0.18689667 -16: X=0.96340000 Y=0.27650000 Z=0.35356333 -16: X=0.68690000 Y=0.96340000 Z=0.52023000 -16: X=0.72350000 Y=0.68690000 Z=0.68689667 -16: X=0.03660000 Y=0.72350000 Z=0.85356333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.30400000 Y=0.05810000 Z=0.36167000 MULT= 6 ISPLIT= 8 -17: X=0.24590000 Y=0.30400000 Z=0.52833667 -17: X=0.94190000 Y=0.24590000 Z=0.69500333 -17: X=0.69600000 Y=0.94190000 Z=0.86167000 -17: X=0.75410000 Y=0.69600000 Z=0.02833667 -17: X=0.05810000 Y=0.75410000 Z=0.19500333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.19180000 Y=0.15870000 Z=0.09550000 MULT= 6 ISPLIT= 8 -18: X=0.03310000 Y=0.19180000 Z=0.26216667 -18: X=0.84130000 Y=0.03310000 Z=0.42883333 -18: X=0.80820000 Y=0.84130000 Z=0.59550000 -18: X=0.96690000 Y=0.80820000 Z=0.76216667 -18: X=0.15870000 Y=0.96690000 Z=0.92883333 O NPT= 781 R0=.000100000 RMT= 1.61 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 -19: X=0.46520000 Y=0.14620000 Z=0.45973000 MULT= 6 ISPLIT= 8 -19: X=0.31900000 Y=0.46520000 Z=0.62639667 -19: X=0.85380000 Y=0.31900000 Z=0.79306333 -19: X=0.53480000 Y=0.85380000 Z=0.95973000 -19: X=0.68100000 Y=0.53480000 Z=0.12639667 -19: X=0.14620000 Y=0.68100000 Z=0.29306333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.19260000 Y=0.13830000 Z=0.62727000 MULT= 6 ISPLIT= 8 -20: X=0.05430000 Y=0.19260000 Z=0.79393667 -20: X=0.86170000 Y=0.05430000 Z=0.96060333 -20: X=0.80740000 Y=0.86170000 Z=0.12727000 -20: X=0.94570000 Y=0.80740000 Z=0.29393667 -20: X=0.13830000 Y=0.94570000 Z=0.46060333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.33040000 Y=0.04000000 Z=0.69377000 MULT= 6 ISPLIT= 8 -21: X=0.29040000 Y=0.33040000 Z=0.86043667 -21: X=0.96000000 Y=0.29040000 Z=0.02710333 -21: X=0.66960000 Y=0.96000000 Z=0.19377000 -21: X=0.70960000 Y=0.66960000 Z=0.36043667 -21: X=0.04000000 Y=0.70960000 Z=0.52710333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.48910000 Y=0.23040000 Z=0.61597000 MULT= 6 ISPLIT= 8 -22: X=0.25870000 Y=0.48910000 Z=0.78263667 -22: X=0.76960000 Y=0.25870000 Z=0.94930333 -22: X=0.51090000 Y=0.76960000 Z=0.11597000 -22: X=0.74130000 Y=0.51090000 Z=0.28263667 -22: X=0.23040000 Y=0.74130000 Z=0.44930333 O NPT= 781 R0=.000100000 RMT= 1.61 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 -23: X=0.53450000 Y=0.17990000 Z=0.29287000 MULT= 6 ISPLIT= 8 -23: X=0.35460000 Y=0.53450000 Z=0.45953667 -23: X=0.82010000 Y=0.35460000 Z=0.62620333 -23: X=0.46550000 Y=0.82010000 Z=0.79287000 -23: X=0.64540000 Y=0.46550000 Z=0.95953667 -23: X=0.17990000 Y=0.64540000 Z=0.12620333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.51670000 Y=0.24850000 Z=0.09180000 MULT= 6 ISPLIT= 8 -24: X=0.26820000 Y=0.51670000 Z=0.25846667 -24: X=0.75150000 Y=0.26820000 Z=0.42513333 -24: X=0.48330000 Y=0.75150000 Z=0.59180000 -24: X=0.73180000 Y=0.48330000 Z=0.75846667 -24: X=0.24850000 Y=0.73180000 Z=0.92513333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.34140000 Y=0.28810000 Z=0.29697000 MULT= 6 ISPLIT= 8 -25: X=0.05330000 Y=0.34140000 Z=0.46363667 -25: X=0.71190000 Y=0.05330000 Z=0.63030333 -25: X=0.65860000 Y=0.71190000 Z=0.79697000 -25: X=0.94670000 Y=0.65860000 Z=0.96363667 -25: X=0.28810000 Y=0.94670000 Z=0.13030333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.62500000 Y=0.30240000 Z=0.19057000 MULT= 6 ISPLIT= 8 -26: X=0.32260000 Y=0.62500000 Z=0.35723667 -26: X=0.69760000 Y=0.32260000 Z=0.52390333 -26: X=0.37500000 Y=0.69760000 Z=0.69057000 -26: X=0.67740000 Y=0.37500000 Z=0.85723667 -26: X=0.30240000 Y=0.67740000 Z=0.02390333 O NPT= 781 R0=.000100000 RMT= 1.61 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 -27: X=0.24830000 Y=0.00450000 Z=0.25867000 MULT= 6 ISPLIT= 8 -27: X=0.24380000 Y=0.24830000 Z=0.42533667 -27: X=0.99550000 Y=0.24380000 Z=0.59200333 -27: X=0.75170000 Y=0.99550000 Z=0.75867000 -27: X=0.75620000 Y=0.75170000 Z=0.92533667 -27: X=0.00450000 Y=0.75620000 Z=0.09200333 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.62340000 Y=0.44460000 Z=0.44193000 MULT= 6 ISPLIT= 8 -28: X=0.17880000 Y=0.62340000 Z=0.60859667 -28: X=0.55540000 Y=0.17880000 Z=0.77526333 -28: X=0.37660000 Y=0.55540000 Z=0.94193000 -28: X=0.82120000 Y=0.37660000 Z=0.10859667 -28: X=0.44460000 Y=0.82120000 Z=0.27526333 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000