[Ifeffit] Ifeffit Digest, Vol 64, Issue 6

Michel Jaouen Michel.Jaouen at univ-poitiers.fr
Wed Jun 11 01:36:11 CDT 2008


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>Today's Topics:
>
>    1. calculation using FEFF stop after 4 SCF interactions (valmor)
>

Not too much surprising looking at your FMS card: 
you ask for a cluster which radius is 0!

>----------------------------------------------------------------------
>
>Message: 1
>Date: Tue, 10 Jun 2008 16:41:10 -0300
>From: valmor <valmor at ifsc.usp.br>
>Subject: [Ifeffit] calculation using FEFF stop after 4 SCF
>	interactions
>To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>Message-ID: <6.1.1.1.1.20080610164051.08a31c48 at if.sc.usp.br>
>Content-Type: text/plain; charset="iso-8859-1"
>
>Dear FEFF users,
>
>          I?m trying to calculate the XANES spectra of PbZr0.65Ti0.35O3
>cubic phase. I obtained the FEFF.inp file from atoms using the
>crystallographic data that I founded on the literature.
>
>          After starting the FEFF program (FEFF version 8.2), the
>calculation stopped after 4 SFC interactions and I could not identify where
>is the problem.
>
>>Could anyone help me please to solve this problem? I?m sending my FEFF.inp
>>file in attach
>
>
>>Thank you in advance,
>
>
>Regards
>
>Valmor
>
>-------------- next part --------------
>
>  * This feff8 input file was generated by TkAtoms 3.0beta10
>  * Atoms written by and copyright (c) Bruce Ravel, 1998-2001
>
>  TITLE PZT 6535 cubico
>
>  *  Ti K edge energy = 4966.0 eV
>  EDGE      K
>  S02       1.0
>
>  *         pot    xsph  fms   paths genfmt ff2chi
>  CONTROL   1      1     1     1     1      1
>  PRINT     1      0     0     0     0      0
>
>                           *** ixc=0 means to use Hedin-Lundqvist
>  *         ixc  [ Vr  Vi ]
>  EXCHANGE  0
>
>                           *** Radius of small cluster for
>                           *** self-consistency calculation
>                           *** A sphere including 2 shells is
>                           *** a good choice
>                           *** l_scf = 0 for a solid, 1 for a molecule
>  *         r_scf  [ l_scf   n_scf   ca ]
>  SCF       4.0
>
>                           *** Upper limit of XANES calculation.
>                           *** This *must* be uncommented to
>                           *** make Feff calculate full multiple
>                           *** scattering rather than a path expansion
>  *         kmax   [ delta_k  delta_e ]
>  XANES     4.0
>
>                           *** Radius of cluster for Full Multiple
>                           *** Scattering calculation
>                           *** l_fms = 0 for a solid, 1 for a molecule
>  *         r_fms     l_fms
>  FMS        0.00001  0
>
>                           *** Energy grid over which to calculate
>                           *** DOS functions
>  *         emin  emax   eimag
>  *LDOS      -30   20     0.1
>
>                           *** for EXAFS:  RMAX  10.0 and uncomment
>                           *** the EXAFS card
>  RPATH     0.1
>  *EXAFS     20
>
>  POTENTIALS
>  *    ipot   Z  element            l_scmt  l_fms   stoichiometry
>         0   22   Ti                 2       2       0.001
>         1   82   Pb                 3       3       1
>         2   22   Ti                 2       2       1
>         3    8   O                  1       1       3
>
>  ATOMS                          * this list contains 693 atoms
>  *   x          y          z      ipot  tag           distance
>     0.00000    0.00000    0.00000  0    Ti            0.00000     0
>     2.05300    0.00000    0.00000  3    O             2.05300     1
>    -2.05300    0.00000    0.00000  3    O             2.05300     2
>     0.00000    2.05300    0.00000  3    O             2.05300     3
>     0.00000   -2.05300    0.00000  3    O             2.05300     4
>     0.00000    0.00000    2.05300  3    O             2.05300     5
>     0.00000    0.00000   -2.05300  3    O             2.05300     6
>     1.34677    1.34677    1.34677  1    Pb            2.33267     7
>    -1.34677    1.34677    1.34677  1    Pb            2.33267     8
>     1.34677   -1.34677    1.34677  1    Pb            2.33267     9
>    -1.34677   -1.34677    1.34677  1    Pb            2.33267    10
>     1.34677    1.34677   -1.34677  1    Pb            2.33267    11
>    -1.34677    1.34677   -1.34677  1    Pb            2.33267    12
>     1.34677   -1.34677   -1.34677  1    Pb            2.33267    13
>    -1.34677   -1.34677   -1.34677  1    Pb            2.33267    14
>     2.75923    1.34677    1.34677  1    Pb            3.35275    15
>    -2.75923    1.34677    1.34677  1    Pb            3.35275    16
>     1.34677    2.75923    1.34677  1    Pb            3.35275    17
>    -1.34677    2.75923    1.34677  1    Pb            3.35275    18
>     2.75923   -1.34677    1.34677  1    Pb            3.35275    19
>    -2.75923   -1.34677    1.34677  1    Pb            3.35275    20
>     1.34677   -2.75923    1.34677  1    Pb            3.35275    21
>    -1.34677   -2.75923    1.34677  1    Pb            3.35275    22
>     1.34677    1.34677    2.75923  1    Pb            3.35275    23
>    -1.34677    1.34677    2.75923  1    Pb            3.35275    24
>     1.34677   -1.34677    2.75923  1    Pb            3.35275    25
>    -1.34677   -1.34677    2.75923  1    Pb            3.35275    26
>     2.75923    1.34677   -1.34677  1    Pb            3.35275    27
>    -2.75923    1.34677   -1.34677  1    Pb            3.35275    28
>     1.34677    2.75923   -1.34677  1    Pb            3.35275    29
>    -1.34677    2.75923   -1.34677  1    Pb            3.35275    30
>     2.75923   -1.34677   -1.34677  1    Pb            3.35275    31
>    -2.75923   -1.34677   -1.34677  1    Pb            3.35275    32
>     1.34677   -2.75923   -1.34677  1    Pb            3.35275    33
>    -1.34677   -2.75923   -1.34677  1    Pb            3.35275    34
>     1.34677    1.34677   -2.75923  1    Pb            3.35275    35
>    -1.34677    1.34677   -2.75923  1    Pb            3.35275    36
>     1.34677   -1.34677   -2.75923  1    Pb            3.35275    37
>    -1.34677   -1.34677   -2.75923  1    Pb            3.35275    38
>     4.10600    0.00000    0.00000  2    Ti            4.10600    39
>    -4.10600    0.00000    0.00000  2    Ti            4.10600    40
>     0.00000    4.10600    0.00000  2    Ti            4.10600    41
>     0.00000   -4.10600    0.00000  2    Ti            4.10600    42
>     0.00000    0.00000    4.10600  2    Ti            4.10600    43
>     0.00000    0.00000   -4.10600  2    Ti            4.10600    44
>     2.75923    2.75923    1.34677  1    Pb            4.12801    45
>    -2.75923    2.75923    1.34677  1    Pb            4.12801    46
>     2.75923   -2.75923    1.34677  1    Pb            4.12801    47
>    -2.75923   -2.75923    1.34677  1    Pb            4.12801    48
>     2.75923    1.34677    2.75923  1    Pb            4.12801    49
>    -2.75923    1.34677    2.75923  1    Pb            4.12801    50
>     1.34677    2.75923    2.75923  1    Pb            4.12801    51
>    -1.34677    2.75923    2.75923  1    Pb            4.12801    52
>     2.75923   -1.34677    2.75923  1    Pb            4.12801    53
>    -2.75923   -1.34677    2.75923  1    Pb            4.12801    54
>     1.34677   -2.75923    2.75923  1    Pb            4.12801    55
>    -1.34677   -2.75923    2.75923  1    Pb            4.12801    56
>     2.75923    2.75923   -1.34677  1    Pb            4.12801    57
>    -2.75923    2.75923   -1.34677  1    Pb            4.12801    58
>     2.75923   -2.75923   -1.34677  1    Pb            4.12801    59
>    -2.75923   -2.75923   -1.34677  1    Pb            4.12801    60
>     2.75923    1.34677   -2.75923  1    Pb            4.12801    61
>    -2.75923    1.34677   -2.75923  1    Pb            4.12801    62
>     1.34677    2.75923   -2.75923  1    Pb            4.12801    63
>    -1.34677    2.75923   -2.75923  1    Pb            4.12801    64
>     2.75923   -1.34677   -2.75923  1    Pb            4.12801    65
>    -2.75923   -1.34677   -2.75923  1    Pb            4.12801    66
>     1.34677   -2.75923   -2.75923  1    Pb            4.12801    67
>    -1.34677   -2.75923   -2.75923  1    Pb            4.12801    68
>     4.10600    2.05300    0.00000  3    O             4.59065    69
>    -4.10600    2.05300    0.00000  3    O             4.59065    70
>     2.05300    4.10600    0.00000  3    O             4.59065    71
>    -2.05300    4.10600    0.00000  3    O             4.59065    72
>     4.10600   -2.05300    0.00000  3    O             4.59065    73
>    -4.10600   -2.05300    0.00000  3    O             4.59065    74
>     2.05300   -4.10600    0.00000  3    O             4.59065    75
>    -2.05300   -4.10600    0.00000  3    O             4.59065    76
>     4.10600    0.00000    2.05300  3    O             4.59065    77
>    -4.10600    0.00000    2.05300  3    O             4.59065    78
>     0.00000    4.10600    2.05300  3    O             4.59065    79
>     0.00000   -4.10600    2.05300  3    O             4.59065    80
>     2.05300    0.00000    4.10600  3    O             4.59065    81
>    -2.05300    0.00000    4.10600  3    O             4.59065    82
>     0.00000    2.05300    4.10600  3    O             4.59065    83
>     0.00000   -2.05300    4.10600  3    O             4.59065    84
>     4.10600    0.00000   -2.05300  3    O             4.59065    85
>    -4.10600    0.00000   -2.05300  3    O             4.59065    86
>     0.00000    4.10600   -2.05300  3    O             4.59065    87
>     0.00000   -4.10600   -2.05300  3    O             4.59065    88
>     2.05300    0.00000   -4.10600  3    O             4.59065    89
>    -2.05300    0.00000   -4.10600  3    O             4.59065    90
>     0.00000    2.05300   -4.10600  3    O             4.59065    91
>     0.00000   -2.05300   -4.10600  3    O             4.59065    92
>     2.75923    2.75923    2.75923  1    Pb            4.77913    93
>    -2.75923    2.75923    2.75923  1    Pb            4.77913    94
>     2.75923   -2.75923    2.75923  1    Pb            4.77913    95
>    -2.75923   -2.75923    2.75923  1    Pb            4.77913    96
>     2.75923    2.75923   -2.75923  1    Pb            4.77913    97
>    -2.75923    2.75923   -2.75923  1    Pb            4.77913    98
>     2.75923   -2.75923   -2.75923  1    Pb            4.77913    99
>    -2.75923   -2.75923   -2.75923  1    Pb            4.77913   100
>     5.45277    1.34677    1.34677  1    Pb            5.77584   101
>    -5.45277    1.34677    1.34677  1    Pb            5.77584   102
>     1.34677    5.45277    1.34677  1    Pb            5.77584   103
>    -1.34677    5.45277    1.34677  1    Pb            5.77584   104
>     5.45277   -1.34677    1.34677  1    Pb            5.77584   105
>    -5.45277   -1.34677    1.34677  1    Pb            5.77584   106
>     1.34677   -5.45277    1.34677  1    Pb            5.77584   107
>    -1.34677   -5.45277    1.34677  1    Pb            5.77584   108
>     1.34677    1.34677    5.45277  1    Pb            5.77584   109
>    -1.34677    1.34677    5.45277  1    Pb            5.77584   110
>     1.34677   -1.34677    5.45277  1    Pb            5.77584   111
>    -1.34677   -1.34677    5.45277  1    Pb            5.77584   112
>     5.45277    1.34677   -1.34677  1    Pb            5.77584   113
>    -5.45277    1.34677   -1.34677  1    Pb            5.77584   114
>     1.34677    5.45277   -1.34677  1    Pb            5.77584   115
>    -1.34677    5.45277   -1.34677  1    Pb            5.77584   116
>     5.45277   -1.34677   -1.34677  1    Pb            5.77584   117
>    -5.45277   -1.34677   -1.34677  1    Pb            5.77584   118
>     1.34677   -5.45277   -1.34677  1    Pb            5.77584   119
>    -1.34677   -5.45277   -1.34677  1    Pb            5.77584   120
>     1.34677    1.34677   -5.45277  1    Pb            5.77584   121
>    -1.34677    1.34677   -5.45277  1    Pb            5.77584   122
>     1.34677   -1.34677   -5.45277  1    Pb            5.77584   123
>    -1.34677   -1.34677   -5.45277  1    Pb            5.77584   124
>     4.10600    4.10600    0.00000  2    Ti            5.80676   125
>    -4.10600    4.10600    0.00000  2    Ti            5.80676   126
>     4.10600   -4.10600    0.00000  2    Ti            5.80676   127
>    -4.10600   -4.10600    0.00000  2    Ti            5.80676   128
>     4.10600    0.00000    4.10600  2    Ti            5.80676   129
>    -4.10600    0.00000    4.10600  2    Ti            5.80676   130
>     0.00000    4.10600    4.10600  2    Ti            5.80676   131
>     0.00000   -4.10600    4.10600  2    Ti            5.80676   132
>     4.10600    0.00000   -4.10600  2    Ti            5.80676   133
>    -4.10600    0.00000   -4.10600  2    Ti            5.80676   134
>     0.00000    4.10600   -4.10600  2    Ti            5.80676   135
>     0.00000   -4.10600   -4.10600  2    Ti            5.80676   136
>     6.15900    0.00000    0.00000  3    O             6.15900   137
>    -6.15900    0.00000    0.00000  3    O             6.15900   138
>     0.00000    6.15900    0.00000  3    O             6.15900   139
>     0.00000   -6.15900    0.00000  3    O             6.15900   140
>     4.10600    4.10600    2.05300  3    O             6.15900   141
>    -4.10600    4.10600    2.05300  3    O             6.15900   142
>     4.10600   -4.10600    2.05300  3    O             6.15900   143
>    -4.10600   -4.10600    2.05300  3    O             6.15900   144
>     4.10600    2.05300    4.10600  3    O             6.15900   145
>    -4.10600    2.05300    4.10600  3    O             6.15900   146
>     2.05300    4.10600    4.10600  3    O             6.15900   147
>    -2.05300    4.10600    4.10600  3    O             6.15900   148
>     4.10600   -2.05300    4.10600  3    O             6.15900   149
>    -4.10600   -2.05300    4.10600  3    O             6.15900   150
>     2.05300   -4.10600    4.10600  3    O             6.15900   151
>    -2.05300   -4.10600    4.10600  3    O             6.15900   152
>     0.00000    0.00000    6.15900  3    O             6.15900   153
>     4.10600    4.10600   -2.05300  3    O             6.15900   154
>    -4.10600    4.10600   -2.05300  3    O             6.15900   155
>     4.10600   -4.10600   -2.05300  3    O             6.15900   156
>    -4.10600   -4.10600   -2.05300  3    O             6.15900   157
>     4.10600    2.05300   -4.10600  3    O             6.15900   158
>    -4.10600    2.05300   -4.10600  3    O             6.15900   159
>     2.05300    4.10600   -4.10600  3    O             6.15900   160
>    -2.05300    4.10600   -4.10600  3    O             6.15900   161
>     4.10600   -2.05300   -4.10600  3    O             6.15900   162
>    -4.10600   -2.05300   -4.10600  3    O             6.15900   163
>     2.05300   -4.10600   -4.10600  3    O             6.15900   164
>    -2.05300   -4.10600   -4.10600  3    O             6.15900   165
>     0.00000    0.00000   -6.15900  3    O             6.15900   166
>     5.45277    2.75923    1.34677  1    Pb            6.25778   167
>    -5.45277    2.75923    1.34677  1    Pb            6.25778   168
>     2.75923    5.45277    1.34677  1    Pb            6.25778   169
>    -2.75923    5.45277    1.34677  1    Pb            6.25778   170
>     5.45277   -2.75923    1.34677  1    Pb            6.25778   171
>    -5.45277   -2.75923    1.34677  1    Pb            6.25778   172
>     2.75923   -5.45277    1.34677  1    Pb            6.25778   173
>    -2.75923   -5.45277    1.34677  1    Pb            6.25778   174
>     5.45277    1.34677    2.75923  1    Pb            6.25778   175
>    -5.45277    1.34677    2.75923  1    Pb            6.25778   176
>     1.34677    5.45277    2.75923  1    Pb            6.25778   177
>    -1.34677    5.45277    2.75923  1    Pb            6.25778   178
>     5.45277   -1.34677    2.75923  1    Pb            6.25778   179
>    -5.45277   -1.34677    2.75923  1    Pb            6.25778   180
>     1.34677   -5.45277    2.75923  1    Pb            6.25778   181
>    -1.34677   -5.45277    2.75923  1    Pb            6.25778   182
>     2.75923    1.34677    5.45277  1    Pb            6.25778   183
>    -2.75923    1.34677    5.45277  1    Pb            6.25778   184
>     1.34677    2.75923    5.45277  1    Pb            6.25778   185
>    -1.34677    2.75923    5.45277  1    Pb            6.25778   186
>     2.75923   -1.34677    5.45277  1    Pb            6.25778   187
>    -2.75923   -1.34677    5.45277  1    Pb            6.25778   188
>     1.34677   -2.75923    5.45277  1    Pb            6.25778   189
>    -1.34677   -2.75923    5.45277  1    Pb            6.25778   190
>     5.45277    2.75923   -1.34677  1    Pb            6.25778   191
>    -5.45277    2.75923   -1.34677  1    Pb            6.25778   192
>     2.75923    5.45277   -1.34677  1    Pb            6.25778   193
>    -2.75923    5.45277   -1.34677  1    Pb            6.25778   194
>     5.45277   -2.75923   -1.34677  1    Pb            6.25778   195
>    -5.45277   -2.75923   -1.34677  1    Pb            6.25778   196
>     2.75923   -5.45277   -1.34677  1    Pb            6.25778   197
>    -2.75923   -5.45277   -1.34677  1    Pb            6.25778   198
>     5.45277    1.34677   -2.75923  1    Pb            6.25778   199
>    -5.45277    1.34677   -2.75923  1    Pb            6.25778   200
>     1.34677    5.45277   -2.75923  1    Pb            6.25778   201
>    -1.34677    5.45277   -2.75923  1    Pb            6.25778   202
>     5.45277   -1.34677   -2.75923  1    Pb            6.25778   203
>    -5.45277   -1.34677   -2.75923  1    Pb            6.25778   204
>     1.34677   -5.45277   -2.75923  1    Pb            6.25778   205
>    -1.34677   -5.45277   -2.75923  1    Pb            6.25778   206
>     2.75923    1.34677   -5.45277  1    Pb            6.25778   207
>    -2.75923    1.34677   -5.45277  1    Pb            6.25778   208
>     1.34677    2.75923   -5.45277  1    Pb            6.25778   209
>    -1.34677    2.75923   -5.45277  1    Pb            6.25778   210
>     2.75923   -1.34677   -5.45277  1    Pb            6.25778   211
>    -2.75923   -1.34677   -5.45277  1    Pb            6.25778   212
>     1.34677   -2.75923   -5.45277  1    Pb            6.25778   213
>    -1.34677   -2.75923   -5.45277  1    Pb            6.25778   214
>     5.45277    2.75923    2.75923  1    Pb            6.70518   215
>    -5.45277    2.75923    2.75923  1    Pb            6.70518   216
>     2.75923    5.45277    2.75923  1    Pb            6.70518   217
>    -2.75923    5.45277    2.75923  1    Pb            6.70518   218
>     5.45277   -2.75923    2.75923  1    Pb            6.70518   219
>    -5.45277   -2.75923    2.75923  1    Pb            6.70518   220
>     2.75923   -5.45277    2.75923  1    Pb            6.70518   221
>    -2.75923   -5.45277    2.75923  1    Pb            6.70518   222
>     2.75923    2.75923    5.45277  1    Pb            6.70518   223
>    -2.75923    2.75923    5.45277  1    Pb            6.70518   224
>     2.75923   -2.75923    5.45277  1    Pb            6.70518   225
>    -2.75923   -2.75923    5.45277  1    Pb            6.70518   226
>     5.45277    2.75923   -2.75923  1    Pb            6.70518   227
>    -5.45277    2.75923   -2.75923  1    Pb            6.70518   228
>     2.75923    5.45277   -2.75923  1    Pb            6.70518   229
>    -2.75923    5.45277   -2.75923  1    Pb            6.70518   230
>     5.45277   -2.75923   -2.75923  1    Pb            6.70518   231
>    -5.45277   -2.75923   -2.75923  1    Pb            6.70518   232
>     2.75923   -5.45277   -2.75923  1    Pb            6.70518   233
>    -2.75923   -5.45277   -2.75923  1    Pb            6.70518   234
>     2.75923    2.75923   -5.45277  1    Pb            6.70518   235
>    -2.75923    2.75923   -5.45277  1    Pb            6.70518   236
>     2.75923   -2.75923   -5.45277  1    Pb            6.70518   237
>    -2.75923   -2.75923   -5.45277  1    Pb            6.70518   238
>     4.10600    4.10600    4.10600  2    Ti            7.11180   239
>    -4.10600    4.10600    4.10600  2    Ti            7.11180   240
>     4.10600   -4.10600    4.10600  2    Ti            7.11180   241
>    -4.10600   -4.10600    4.10600  2    Ti            7.11180   242
>     4.10600    4.10600   -4.10600  2    Ti            7.11180   243
>    -4.10600    4.10600   -4.10600  2    Ti            7.11180   244
>     4.10600   -4.10600   -4.10600  2    Ti            7.11180   245
>    -4.10600   -4.10600   -4.10600  2    Ti            7.11180   246
>     6.86523    1.34677    1.34677  1    Pb            7.12453   247
>    -6.86523    1.34677    1.34677  1    Pb            7.12453   248
>     1.34677    6.86523    1.34677  1    Pb            7.12453   249
>    -1.34677    6.86523    1.34677  1    Pb            7.12453   250
>     6.86523   -1.34677    1.34677  1    Pb            7.12453   251
>    -6.86523   -1.34677    1.34677  1    Pb            7.12453   252
>     1.34677   -6.86523    1.34677  1    Pb            7.12453   253
>    -1.34677   -6.86523    1.34677  1    Pb            7.12453   254
>     1.34677    1.34677    6.86523  1    Pb            7.12453   255
>    -1.34677    1.34677    6.86523  1    Pb            7.12453   256
>     1.34677   -1.34677    6.86523  1    Pb            7.12453   257
>    -1.34677   -1.34677    6.86523  1    Pb            7.12453   258
>     6.86523    1.34677   -1.34677  1    Pb            7.12453   259
>    -6.86523    1.34677   -1.34677  1    Pb            7.12453   260
>     1.34677    6.86523   -1.34677  1    Pb            7.12453   261
>    -1.34677    6.86523   -1.34677  1    Pb            7.12453   262
>     6.86523   -1.34677   -1.34677  1    Pb            7.12453   263
>    -6.86523   -1.34677   -1.34677  1    Pb            7.12453   264
>     1.34677   -6.86523   -1.34677  1    Pb            7.12453   265
>    -1.34677   -6.86523   -1.34677  1    Pb            7.12453   266
>     1.34677    1.34677   -6.86523  1    Pb            7.12453   267
>    -1.34677    1.34677   -6.86523  1    Pb            7.12453   268
>     1.34677   -1.34677   -6.86523  1    Pb            7.12453   269
>    -1.34677   -1.34677   -6.86523  1    Pb            7.12453   270
>     6.15900    4.10600    0.00000  3    O             7.40220   271
>    -6.15900    4.10600    0.00000  3    O             7.40220   272
>     4.10600    6.15900    0.00000  3    O             7.40220   273
>    -4.10600    6.15900    0.00000  3    O             7.40220   274
>     6.15900   -4.10600    0.00000  3    O             7.40220   275
>    -6.15900   -4.10600    0.00000  3    O             7.40220   276
>     4.10600   -6.15900    0.00000  3    O             7.40220   277
>    -4.10600   -6.15900    0.00000  3    O             7.40220   278
>     6.15900    0.00000    4.10600  3    O             7.40220   279
>    -6.15900    0.00000    4.10600  3    O             7.40220   280
>     0.00000    6.15900    4.10600  3    O             7.40220   281
>     0.00000   -6.15900    4.10600  3    O             7.40220   282
>     4.10600    0.00000    6.15900  3    O             7.40220   283
>    -4.10600    0.00000    6.15900  3    O             7.40220   284
>     0.00000    4.10600    6.15900  3    O             7.40220   285
>     0.00000   -4.10600    6.15900  3    O             7.40220   286
>     6.15900    0.00000   -4.10600  3    O             7.40220   287
>    -6.15900    0.00000   -4.10600  3    O             7.40220   288
>     0.00000    6.15900   -4.10600  3    O             7.40220   289
>     0.00000   -6.15900   -4.10600  3    O             7.40220   290
>     4.10600    0.00000   -6.15900  3    O             7.40220   291
>    -4.10600    0.00000   -6.15900  3    O             7.40220   292
>     0.00000    4.10600   -6.15900  3    O             7.40220   293
>     0.00000   -4.10600   -6.15900  3    O             7.40220   294
>     6.86523    2.75923    1.34677  1    Pb            7.52054   295
>    -6.86523    2.75923    1.34677  1    Pb            7.52054   296
>     2.75923    6.86523    1.34677  1    Pb            7.52054   297
>    -2.75923    6.86523    1.34677  1    Pb            7.52054   298
>     6.86523   -2.75923    1.34677  1    Pb            7.52054   299
>    -6.86523   -2.75923    1.34677  1    Pb            7.52054   300
>     2.75923   -6.86523    1.34677  1    Pb            7.52054   301
>    -2.75923   -6.86523    1.34677  1    Pb            7.52054   302
>     6.86523    1.34677    2.75923  1    Pb            7.52054   303
>    -6.86523    1.34677    2.75923  1    Pb            7.52054   304
>     1.34677    6.86523    2.75923  1    Pb            7.52054   305
>    -1.34677    6.86523    2.75923  1    Pb            7.52054   306
>     6.86523   -1.34677    2.75923  1    Pb            7.52054   307
>    -6.86523   -1.34677    2.75923  1    Pb            7.52054   308
>     1.34677   -6.86523    2.75923  1    Pb            7.52054   309
>    -1.34677   -6.86523    2.75923  1    Pb            7.52054   310
>     2.75923    1.34677    6.86523  1    Pb            7.52054   311
>    -2.75923    1.34677    6.86523  1    Pb            7.52054   312
>     1.34677    2.75923    6.86523  1    Pb            7.52054   313
>    -1.34677    2.75923    6.86523  1    Pb            7.52054   314
>     2.75923   -1.34677    6.86523  1    Pb            7.52054   315
>    -2.75923   -1.34677    6.86523  1    Pb            7.52054   316
>     1.34677   -2.75923    6.86523  1    Pb            7.52054   317
>    -1.34677   -2.75923    6.86523  1    Pb            7.52054   318
>     6.86523    2.75923   -1.34677  1    Pb            7.52054   319
>    -6.86523    2.75923   -1.34677  1    Pb            7.52054   320
>     2.75923    6.86523   -1.34677  1    Pb            7.52054   321
>    -2.75923    6.86523   -1.34677  1    Pb            7.52054   322
>     6.86523   -2.75923   -1.34677  1    Pb            7.52054   323
>    -6.86523   -2.75923   -1.34677  1    Pb            7.52054   324
>     2.75923   -6.86523   -1.34677  1    Pb            7.52054   325
>    -2.75923   -6.86523   -1.34677  1    Pb            7.52054   326
>     6.86523    1.34677   -2.75923  1    Pb            7.52054   327
>    -6.86523    1.34677   -2.75923  1    Pb            7.52054   328
>     1.34677    6.86523   -2.75923  1    Pb            7.52054   329
>    -1.34677    6.86523   -2.75923  1    Pb            7.52054   330
>     6.86523   -1.34677   -2.75923  1    Pb            7.52054   331
>    -6.86523   -1.34677   -2.75923  1    Pb            7.52054   332
>     1.34677   -6.86523   -2.75923  1    Pb            7.52054   333
>    -1.34677   -6.86523   -2.75923  1    Pb            7.52054   334
>     2.75923    1.34677   -6.86523  1    Pb            7.52054   335
>    -2.75923    1.34677   -6.86523  1    Pb            7.52054   336
>     1.34677    2.75923   -6.86523  1    Pb            7.52054   337
>    -1.34677    2.75923   -6.86523  1    Pb            7.52054   338
>     2.75923   -1.34677   -6.86523  1    Pb            7.52054   339
>    -2.75923   -1.34677   -6.86523  1    Pb            7.52054   340
>     1.34677   -2.75923   -6.86523  1    Pb            7.52054   341
>    -1.34677   -2.75923   -6.86523  1    Pb            7.52054   342
>     5.45277    5.45277    1.34677  1    Pb            7.82810   343
>    -5.45277    5.45277    1.34677  1    Pb            7.82810   344
>     5.45277   -5.45277    1.34677  1    Pb            7.82810   345
>    -5.45277   -5.45277    1.34677  1    Pb            7.82810   346
>     5.45277    1.34677    5.45277  1    Pb            7.82810   347
>    -5.45277    1.34677    5.45277  1    Pb            7.82810   348
>     1.34677    5.45277    5.45277  1    Pb            7.82810   349
>    -1.34677    5.45277    5.45277  1    Pb            7.82810   350
>     5.45277   -1.34677    5.45277  1    Pb            7.82810   351
>    -5.45277   -1.34677    5.45277  1    Pb            7.82810   352
>     1.34677   -5.45277    5.45277  1    Pb            7.82810   353
>    -1.34677   -5.45277    5.45277  1    Pb            7.82810   354
>     5.45277    5.45277   -1.34677  1    Pb            7.82810   355
>    -5.45277    5.45277   -1.34677  1    Pb            7.82810   356
>     5.45277   -5.45277   -1.34677  1    Pb            7.82810   357
>    -5.45277   -5.45277   -1.34677  1    Pb            7.82810   358
>     5.45277    1.34677   -5.45277  1    Pb            7.82810   359
>    -5.45277    1.34677   -5.45277  1    Pb            7.82810   360
>     1.34677    5.45277   -5.45277  1    Pb            7.82810   361
>    -1.34677    5.45277   -5.45277  1    Pb            7.82810   362
>     5.45277   -1.34677   -5.45277  1    Pb            7.82810   363
>    -5.45277   -1.34677   -5.45277  1    Pb            7.82810   364
>     1.34677   -5.45277   -5.45277  1    Pb            7.82810   365
>    -1.34677   -5.45277   -5.45277  1    Pb            7.82810   366
>     6.86523    2.75923    2.75923  1    Pb            7.89671   367
>    -6.86523    2.75923    2.75923  1    Pb            7.89671   368
>     2.75923    6.86523    2.75923  1    Pb            7.89671   369
>    -2.75923    6.86523    2.75923  1    Pb            7.89671   370
>     6.86523   -2.75923    2.75923  1    Pb            7.89671   371
>    -6.86523   -2.75923    2.75923  1    Pb            7.89671   372
>     2.75923   -6.86523    2.75923  1    Pb            7.89671   373
>    -2.75923   -6.86523    2.75923  1    Pb            7.89671   374
>     2.75923    2.75923    6.86523  1    Pb            7.89671   375
>    -2.75923    2.75923    6.86523  1    Pb            7.89671   376
>     2.75923   -2.75923    6.86523  1    Pb            7.89671   377
>    -2.75923   -2.75923    6.86523  1    Pb            7.89671   378
>     6.86523    2.75923   -2.75923  1    Pb            7.89671   379
>    -6.86523    2.75923   -2.75923  1    Pb            7.89671   380
>     2.75923    6.86523   -2.75923  1    Pb            7.89671   381
>    -2.75923    6.86523   -2.75923  1    Pb            7.89671   382
>     6.86523   -2.75923   -2.75923  1    Pb            7.89671   383
>    -6.86523   -2.75923   -2.75923  1    Pb            7.89671   384
>     2.75923   -6.86523   -2.75923  1    Pb            7.89671   385
>    -2.75923   -6.86523   -2.75923  1    Pb            7.89671   386
>     2.75923    2.75923   -6.86523  1    Pb            7.89671   387
>    -2.75923    2.75923   -6.86523  1    Pb            7.89671   388
>     2.75923   -2.75923   -6.86523  1    Pb            7.89671   389
>    -2.75923   -2.75923   -6.86523  1    Pb            7.89671   390
>     5.45277    5.45277    2.75923  1    Pb            8.19016   391
>    -5.45277    5.45277    2.75923  1    Pb            8.19016   392
>     5.45277   -5.45277    2.75923  1    Pb            8.19016   393
>    -5.45277   -5.45277    2.75923  1    Pb            8.19016   394
>     5.45277    2.75923    5.45277  1    Pb            8.19016   395
>    -5.45277    2.75923    5.45277  1    Pb            8.19016   396
>     2.75923    5.45277    5.45277  1    Pb            8.19016   397
>    -2.75923    5.45277    5.45277  1    Pb            8.19016   398
>     5.45277   -2.75923    5.45277  1    Pb            8.19016   399
>    -5.45277   -2.75923    5.45277  1    Pb            8.19016   400
>     2.75923   -5.45277    5.45277  1    Pb            8.19016   401
>    -2.75923   -5.45277    5.45277  1    Pb            8.19016   402
>     5.45277    5.45277   -2.75923  1    Pb            8.19016   403
>    -5.45277    5.45277   -2.75923  1    Pb            8.19016   404
>     5.45277   -5.45277   -2.75923  1    Pb            8.19016   405
>    -5.45277   -5.45277   -2.75923  1    Pb            8.19016   406
>     5.45277    2.75923   -5.45277  1    Pb            8.19016   407
>    -5.45277    2.75923   -5.45277  1    Pb            8.19016   408
>     2.75923    5.45277   -5.45277  1    Pb            8.19016   409
>    -2.75923    5.45277   -5.45277  1    Pb            8.19016   410
>     5.45277   -2.75923   -5.45277  1    Pb            8.19016   411
>    -5.45277   -2.75923   -5.45277  1    Pb            8.19016   412
>     2.75923   -5.45277   -5.45277  1    Pb            8.19016   413
>    -2.75923   -5.45277   -5.45277  1    Pb            8.19016   414
>     8.21200    0.00000    0.00000  2    Ti            8.21200   415
>    -8.21200    0.00000    0.00000  2    Ti            8.21200   416
>     0.00000    8.21200    0.00000  2    Ti            8.21200   417
>     0.00000   -8.21200    0.00000  2    Ti            8.21200   418
>     0.00000    0.00000    8.21200  2    Ti            8.21200   419
>     0.00000    0.00000   -8.21200  2    Ti            8.21200   420
>     8.21200    2.05300    0.00000  3    O             8.46474   421
>    -8.21200    2.05300    0.00000  3    O             8.46474   422
>     2.05300    8.21200    0.00000  3    O             8.46474   423
>    -2.05300    8.21200    0.00000  3    O             8.46474   424
>     8.21200   -2.05300    0.00000  3    O             8.46474   425
>    -8.21200   -2.05300    0.00000  3    O             8.46474   426
>     2.05300   -8.21200    0.00000  3    O             8.46474   427
>    -2.05300   -8.21200    0.00000  3    O             8.46474   428
>     8.21200    0.00000    2.05300  3    O             8.46474   429
>    -8.21200    0.00000    2.05300  3    O             8.46474   430
>     0.00000    8.21200    2.05300  3    O             8.46474   431
>     0.00000   -8.21200    2.05300  3    O             8.46474   432
>     6.15900    4.10600    4.10600  3    O             8.46474   433
>    -6.15900    4.10600    4.10600  3    O             8.46474   434
>     4.10600    6.15900    4.10600  3    O             8.46474   435
>    -4.10600    6.15900    4.10600  3    O             8.46474   436
>     6.15900   -4.10600    4.10600  3    O             8.46474   437
>    -6.15900   -4.10600    4.10600  3    O             8.46474   438
>     4.10600   -6.15900    4.10600  3    O             8.46474   439
>    -4.10600   -6.15900    4.10600  3    O             8.46474   440
>     4.10600    4.10600    6.15900  3    O             8.46474   441
>    -4.10600    4.10600    6.15900  3    O             8.46474   442
>     4.10600   -4.10600    6.15900  3    O             8.46474   443
>    -4.10600   -4.10600    6.15900  3    O             8.46474   444
>     2.05300    0.00000    8.21200  3    O             8.46474   445
>    -2.05300    0.00000    8.21200  3    O             8.46474   446
>     0.00000    2.05300    8.21200  3    O             8.46474   447
>     0.00000   -2.05300    8.21200  3    O             8.46474   448
>     8.21200    0.00000   -2.05300  3    O             8.46474   449
>    -8.21200    0.00000   -2.05300  3    O             8.46474   450
>     0.00000    8.21200   -2.05300  3    O             8.46474   451
>     0.00000   -8.21200   -2.05300  3    O             8.46474   452
>     6.15900    4.10600   -4.10600  3    O             8.46474   453
>    -6.15900    4.10600   -4.10600  3    O             8.46474   454
>     4.10600    6.15900   -4.10600  3    O             8.46474   455
>    -4.10600    6.15900   -4.10600  3    O             8.46474   456
>     6.15900   -4.10600   -4.10600  3    O             8.46474   457
>    -6.15900   -4.10600   -4.10600  3    O             8.46474   458
>     4.10600   -6.15900   -4.10600  3    O             8.46474   459
>    -4.10600   -6.15900   -4.10600  3    O             8.46474   460
>     4.10600    4.10600   -6.15900  3    O             8.46474   461
>    -4.10600    4.10600   -6.15900  3    O             8.46474   462
>     4.10600   -4.10600   -6.15900  3    O             8.46474   463
>    -4.10600   -4.10600   -6.15900  3    O             8.46474   464
>     2.05300    0.00000   -8.21200  3    O             8.46474   465
>    -2.05300    0.00000   -8.21200  3    O             8.46474   466
>     0.00000    2.05300   -8.21200  3    O             8.46474   467
>     0.00000   -2.05300   -8.21200  3    O             8.46474   468
>     6.86523    5.45277    1.34677  1    Pb            8.87005   469
>    -6.86523    5.45277    1.34677  1    Pb            8.87005   470
>     5.45277    6.86523    1.34677  1    Pb            8.87005   471
>    -5.45277    6.86523    1.34677  1    Pb            8.87005   472
>     6.86523   -5.45277    1.34677  1    Pb            8.87005   473
>    -6.86523   -5.45277    1.34677  1    Pb            8.87005   474
>     5.45277   -6.86523    1.34677  1    Pb            8.87005   475
>    -5.45277   -6.86523    1.34677  1    Pb            8.87005   476
>     6.86523    1.34677    5.45277  1    Pb            8.87005   477
>    -6.86523    1.34677    5.45277  1    Pb            8.87005   478
>     1.34677    6.86523    5.45277  1    Pb            8.87005   479
>    -1.34677    6.86523    5.45277  1    Pb            8.87005   480
>     6.86523   -1.34677    5.45277  1    Pb            8.87005   481
>    -6.86523   -1.34677    5.45277  1    Pb            8.87005   482
>     1.34677   -6.86523    5.45277  1    Pb            8.87005   483
>    -1.34677   -6.86523    5.45277  1    Pb            8.87005   484
>     5.45277    1.34677    6.86523  1    Pb            8.87005   485
>    -5.45277    1.34677    6.86523  1    Pb            8.87005   486
>     1.34677    5.45277    6.86523  1    Pb            8.87005   487
>    -1.34677    5.45277    6.86523  1    Pb            8.87005   488
>     5.45277   -1.34677    6.86523  1    Pb            8.87005   489
>    -5.45277   -1.34677    6.86523  1    Pb            8.87005   490
>     1.34677   -5.45277    6.86523  1    Pb            8.87005   491
>    -1.34677   -5.45277    6.86523  1    Pb            8.87005   492
>     6.86523    5.45277   -1.34677  1    Pb            8.87005   493
>    -6.86523    5.45277   -1.34677  1    Pb            8.87005   494
>     5.45277    6.86523   -1.34677  1    Pb            8.87005   495
>    -5.45277    6.86523   -1.34677  1    Pb            8.87005   496
>     6.86523   -5.45277   -1.34677  1    Pb            8.87005   497
>    -6.86523   -5.45277   -1.34677  1    Pb            8.87005   498
>     5.45277   -6.86523   -1.34677  1    Pb            8.87005   499
>    -5.45277   -6.86523   -1.34677  1    Pb            8.87005   500
>     6.86523    1.34677   -5.45277  1    Pb            8.87005   501
>    -6.86523    1.34677   -5.45277  1    Pb            8.87005   502
>     1.34677    6.86523   -5.45277  1    Pb            8.87005   503
>    -1.34677    6.86523   -5.45277  1    Pb            8.87005   504
>     6.86523   -1.34677   -5.45277  1    Pb            8.87005   505
>    -6.86523   -1.34677   -5.45277  1    Pb            8.87005   506
>     1.34677   -6.86523   -5.45277  1    Pb            8.87005   507
>    -1.34677   -6.86523   -5.45277  1    Pb            8.87005   508
>     5.45277    1.34677   -6.86523  1    Pb            8.87005   509
>    -5.45277    1.34677   -6.86523  1    Pb            8.87005   510
>     1.34677    5.45277   -6.86523  1    Pb            8.87005   511
>    -1.34677    5.45277   -6.86523  1    Pb            8.87005   512
>     5.45277   -1.34677   -6.86523  1    Pb            8.87005   513
>    -5.45277   -1.34677   -6.86523  1    Pb            8.87005   514
>     1.34677   -5.45277   -6.86523  1    Pb            8.87005   515
>    -1.34677   -5.45277   -6.86523  1    Pb            8.87005   516
>     8.21200    4.10600    0.00000  2    Ti            9.18130   517
>    -8.21200    4.10600    0.00000  2    Ti            9.18130   518
>     4.10600    8.21200    0.00000  2    Ti            9.18130   519
>    -4.10600    8.21200    0.00000  2    Ti            9.18130   520
>     8.21200   -4.10600    0.00000  2    Ti            9.18130   521
>    -8.21200   -4.10600    0.00000  2    Ti            9.18130   522
>     4.10600   -8.21200    0.00000  2    Ti            9.18130   523
>    -4.10600   -8.21200    0.00000  2    Ti            9.18130   524
>     8.21200    0.00000    4.10600  2    Ti            9.18130   525
>    -8.21200    0.00000    4.10600  2    Ti            9.18130   526
>     0.00000    8.21200    4.10600  2    Ti            9.18130   527
>     0.00000   -8.21200    4.10600  2    Ti            9.18130   528
>     4.10600    0.00000    8.21200  2    Ti            9.18130   529
>    -4.10600    0.00000    8.21200  2    Ti            9.18130   530
>     0.00000    4.10600    8.21200  2    Ti            9.18130   531
>     0.00000   -4.10600    8.21200  2    Ti            9.18130   532
>     8.21200    0.00000   -4.10600  2    Ti            9.18130   533
>    -8.21200    0.00000   -4.10600  2    Ti            9.18130   534
>     0.00000    8.21200   -4.10600  2    Ti            9.18130   535
>     0.00000   -8.21200   -4.10600  2    Ti            9.18130   536
>     4.10600    0.00000   -8.21200  2    Ti            9.18130   537
>    -4.10600    0.00000   -8.21200  2    Ti            9.18130   538
>     0.00000    4.10600   -8.21200  2    Ti            9.18130   539
>     0.00000   -4.10600   -8.21200  2    Ti            9.18130   540
>     6.86523    5.45277    2.75923  1    Pb            9.19116   541
>    -6.86523    5.45277    2.75923  1    Pb            9.19116   542
>     5.45277    6.86523    2.75923  1    Pb            9.19116   543
>    -5.45277    6.86523    2.75923  1    Pb            9.19116   544
>     6.86523   -5.45277    2.75923  1    Pb            9.19116   545
>    -6.86523   -5.45277    2.75923  1    Pb            9.19116   546
>     5.45277   -6.86523    2.75923  1    Pb            9.19116   547
>    -5.45277   -6.86523    2.75923  1    Pb            9.19116   548
>     6.86523    2.75923    5.45277  1    Pb            9.19116   549
>    -6.86523    2.75923    5.45277  1    Pb            9.19116   550
>     2.75923    6.86523    5.45277  1    Pb            9.19116   551
>    -2.75923    6.86523    5.45277  1    Pb            9.19116   552
>     6.86523   -2.75923    5.45277  1    Pb            9.19116   553
>    -6.86523   -2.75923    5.45277  1    Pb            9.19116   554
>     2.75923   -6.86523    5.45277  1    Pb            9.19116   555
>    -2.75923   -6.86523    5.45277  1    Pb            9.19116   556
>     5.45277    2.75923    6.86523  1    Pb            9.19116   557
>    -5.45277    2.75923    6.86523  1    Pb            9.19116   558
>     2.75923    5.45277    6.86523  1    Pb            9.19116   559
>    -2.75923    5.45277    6.86523  1    Pb            9.19116   560
>     5.45277   -2.75923    6.86523  1    Pb            9.19116   561
>    -5.45277   -2.75923    6.86523  1    Pb            9.19116   562
>     2.75923   -5.45277    6.86523  1    Pb            9.19116   563
>    -2.75923   -5.45277    6.86523  1    Pb            9.19116   564
>     6.86523    5.45277   -2.75923  1    Pb            9.19116   565
>    -6.86523    5.45277   -2.75923  1    Pb            9.19116   566
>     5.45277    6.86523   -2.75923  1    Pb            9.19116   567
>    -5.45277    6.86523   -2.75923  1    Pb            9.19116   568
>     6.86523   -5.45277   -2.75923  1    Pb            9.19116   569
>    -6.86523   -5.45277   -2.75923  1    Pb            9.19116   570
>     5.45277   -6.86523   -2.75923  1    Pb            9.19116   571
>    -5.45277   -6.86523   -2.75923  1    Pb            9.19116   572
>     6.86523    2.75923   -5.45277  1    Pb            9.19116   573
>    -6.86523    2.75923   -5.45277  1    Pb            9.19116   574
>     2.75923    6.86523   -5.45277  1    Pb            9.19116   575
>    -2.75923    6.86523   -5.45277  1    Pb            9.19116   576
>     6.86523   -2.75923   -5.45277  1    Pb            9.19116   577
>    -6.86523   -2.75923   -5.45277  1    Pb            9.19116   578
>     2.75923   -6.86523   -5.45277  1    Pb            9.19116   579
>    -2.75923   -6.86523   -5.45277  1    Pb            9.19116   580
>     5.45277    2.75923   -6.86523  1    Pb            9.19116   581
>    -5.45277    2.75923   -6.86523  1    Pb            9.19116   582
>     2.75923    5.45277   -6.86523  1    Pb            9.19116   583
>    -2.75923    5.45277   -6.86523  1    Pb            9.19116   584
>     5.45277   -2.75923   -6.86523  1    Pb            9.19116   585
>    -5.45277   -2.75923   -6.86523  1    Pb            9.19116   586
>     2.75923   -5.45277   -6.86523  1    Pb            9.19116   587
>    -2.75923   -5.45277   -6.86523  1    Pb            9.19116   588
>     8.21200    4.10600    2.05300  3    O             9.40803   589
>    -8.21200    4.10600    2.05300  3    O             9.40803   590
>     4.10600    8.21200    2.05300  3    O             9.40803   591
>    -4.10600    8.21200    2.05300  3    O             9.40803   592
>     8.21200   -4.10600    2.05300  3    O             9.40803   593
>    -8.21200   -4.10600    2.05300  3    O             9.40803   594
>     4.10600   -8.21200    2.05300  3    O             9.40803   595
>    -4.10600   -8.21200    2.05300  3    O             9.40803   596
>     8.21200    2.05300    4.10600  3    O             9.40803   597
>    -8.21200    2.05300    4.10600  3    O             9.40803   598
>     2.05300    8.21200    4.10600  3    O             9.40803   599
>    -2.05300    8.21200    4.10600  3    O             9.40803   600
>     8.21200   -2.05300    4.10600  3    O             9.40803   601
>    -8.21200   -2.05300    4.10600  3    O             9.40803   602
>     2.05300   -8.21200    4.10600  3    O             9.40803   603
>    -2.05300   -8.21200    4.10600  3    O             9.40803   604
>     4.10600    2.05300    8.21200  3    O             9.40803   605
>    -4.10600    2.05300    8.21200  3    O             9.40803   606
>     2.05300    4.10600    8.21200  3    O             9.40803   607
>    -2.05300    4.10600    8.21200  3    O             9.40803   608
>     4.10600   -2.05300    8.21200  3    O             9.40803   609
>    -4.10600   -2.05300    8.21200  3    O             9.40803   610
>     2.05300   -4.10600    8.21200  3    O             9.40803   611
>    -2.05300   -4.10600    8.21200  3    O             9.40803   612
>     8.21200    4.10600   -2.05300  3    O             9.40803   613
>    -8.21200    4.10600   -2.05300  3    O             9.40803   614
>     4.10600    8.21200   -2.05300  3    O             9.40803   615
>    -4.10600    8.21200   -2.05300  3    O             9.40803   616
>     8.21200   -4.10600   -2.05300  3    O             9.40803   617
>    -8.21200   -4.10600   -2.05300  3    O             9.40803   618
>     4.10600   -8.21200   -2.05300  3    O             9.40803   619
>    -4.10600   -8.21200   -2.05300  3    O             9.40803   620
>     8.21200    2.05300   -4.10600  3    O             9.40803   621
>    -8.21200    2.05300   -4.10600  3    O             9.40803   622
>     2.05300    8.21200   -4.10600  3    O             9.40803   623
>    -2.05300    8.21200   -4.10600  3    O             9.40803   624
>     8.21200   -2.05300   -4.10600  3    O             9.40803   625
>    -8.21200   -2.05300   -4.10600  3    O             9.40803   626
>     2.05300   -8.21200   -4.10600  3    O             9.40803   627
>    -2.05300   -8.21200   -4.10600  3    O             9.40803   628
>     4.10600    2.05300   -8.21200  3    O             9.40803   629
>    -4.10600    2.05300   -8.21200  3    O             9.40803   630
>     2.05300    4.10600   -8.21200  3    O             9.40803   631
>    -2.05300    4.10600   -8.21200  3    O             9.40803   632
>     4.10600   -2.05300   -8.21200  3    O             9.40803   633
>    -4.10600   -2.05300   -8.21200  3    O             9.40803   634
>     2.05300   -4.10600   -8.21200  3    O             9.40803   635
>    -2.05300   -4.10600   -8.21200  3    O             9.40803   636
>     5.45277    5.45277    5.45277  1    Pb            9.44447   637
>    -5.45277    5.45277    5.45277  1    Pb            9.44447   638
>     5.45277   -5.45277    5.45277  1    Pb            9.44447   639
>    -5.45277   -5.45277    5.45277  1    Pb            9.44447   640
>     5.45277    5.45277   -5.45277  1    Pb            9.44447   641
>    -5.45277    5.45277   -5.45277  1    Pb            9.44447   642
>     5.45277   -5.45277   -5.45277  1    Pb            9.44447   643
>    -5.45277   -5.45277   -5.45277  1    Pb            9.44447   644
>     9.55877    1.34677    1.34677  1    Pb            9.74667   645
>    -9.55877    1.34677    1.34677  1    Pb            9.74667   646
>     1.34677    9.55877    1.34677  1    Pb            9.74667   647
>    -1.34677    9.55877    1.34677  1    Pb            9.74667   648
>     9.55877   -1.34677    1.34677  1    Pb            9.74667   649
>    -9.55877   -1.34677    1.34677  1    Pb            9.74667   650
>     1.34677   -9.55877    1.34677  1    Pb            9.74667   651
>    -1.34677   -9.55877    1.34677  1    Pb            9.74667   652
>     1.34677    1.34677    9.55877  1    Pb            9.74667   653
>    -1.34677    1.34677    9.55877  1    Pb            9.74667   654
>     1.34677   -1.34677    9.55877  1    Pb            9.74667   655
>    -1.34677   -1.34677    9.55877  1    Pb            9.74667   656
>     9.55877    1.34677   -1.34677  1    Pb            9.74667   657
>    -9.55877    1.34677   -1.34677  1    Pb            9.74667   658
>     1.34677    9.55877   -1.34677  1    Pb            9.74667   659
>    -1.34677    9.55877   -1.34677  1    Pb            9.74667   660
>     9.55877   -1.34677   -1.34677  1    Pb            9.74667   661
>    -9.55877   -1.34677   -1.34677  1    Pb            9.74667   662
>     1.34677   -9.55877   -1.34677  1    Pb            9.74667   663
>    -1.34677   -9.55877   -1.34677  1    Pb            9.74667   664
>     1.34677    1.34677   -9.55877  1    Pb            9.74667   665
>    -1.34677    1.34677   -9.55877  1    Pb            9.74667   666
>     1.34677   -1.34677   -9.55877  1    Pb            9.74667   667
>    -1.34677   -1.34677   -9.55877  1    Pb            9.74667   668
>     6.86523    6.86523    1.34677  1    Pb            9.80186   669
>    -6.86523    6.86523    1.34677  1    Pb            9.80186   670
>     6.86523   -6.86523    1.34677  1    Pb            9.80186   671
>    -6.86523   -6.86523    1.34677  1    Pb            9.80186   672
>     6.86523    1.34677    6.86523  1    Pb            9.80186   673
>    -6.86523    1.34677    6.86523  1    Pb            9.80186   674
>     1.34677    6.86523    6.86523  1    Pb            9.80186   675
>    -1.34677    6.86523    6.86523  1    Pb            9.80186   676
>     6.86523   -1.34677    6.86523  1    Pb            9.80186   677
>    -6.86523   -1.34677    6.86523  1    Pb            9.80186   678
>     1.34677   -6.86523    6.86523  1    Pb            9.80186   679
>    -1.34677   -6.86523    6.86523  1    Pb            9.80186   680
>     6.86523    6.86523   -1.34677  1    Pb            9.80186   681
>    -6.86523    6.86523   -1.34677  1    Pb            9.80186   682
>     6.86523   -6.86523   -1.34677  1    Pb            9.80186   683
>    -6.86523   -6.86523   -1.34677  1    Pb            9.80186   684
>     6.86523    1.34677   -6.86523  1    Pb            9.80186   685
>    -6.86523    1.34677   -6.86523  1    Pb            9.80186   686
>     1.34677    6.86523   -6.86523  1    Pb            9.80186   687
>    -1.34677    6.86523   -6.86523  1    Pb            9.80186   688
>     6.86523   -1.34677   -6.86523  1    Pb            9.80186   689
>    -6.86523   -1.34677   -6.86523  1    Pb            9.80186   690
>     1.34677   -6.86523   -6.86523  1    Pb            9.80186   691
>    -1.34677   -6.86523   -6.86523  1    Pb            9.80186   692
>  END
>
>-------------- next part --------------
>Valmor Roberto Mastelaro
>Grupo Crescimento de Cristais e Materiais Cer?micos
>Instituto de F?sica de S?o Carlos
>Universidade de S?o Paulo
>S?o Carlos - S?o Paulo
>Brazil
>Tel: 55 16 3373-9828
>Fax: 55 16 3373-9824
>e-mail alternativo: vmastelaro at gmail.com
>-------------- next part --------------
>
>
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>
>------------------------------
>
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>End of Ifeffit Digest, Vol 64, Issue 6
>**************************************


-- 
__________________________________________

Michel Jaouen
Universite de Poitiers - UFR Sciences - SP2MI
Laboratoire de Physique des Matériaux (PhyMat) UMR 6630-CNRS
Boulevard Pierre et Marie Curie - Teleport 2
BP 30179
86962 Futuroscope - Chasseneuil Cedex
France
Tel : (33) 5 49 49 67 37
Fax : (33) 5 49 49 66 92
e-mail : Michel.Jaouen at univ-poitiers.fr
__________________________________________




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