[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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>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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