[CP2K-user] Supercell SCF Convergence Problem
ma...@gmail.com
ma455... at gmail.com
Tue Apr 27 06:11:37 UTC 2021
Hi,
I think I have locate the problem. The previous calculation was run by
using 2-nodes (96 cpus; 48 cpu per node). Today I accidently tried running
the same calculation with single node (48 cpus), the calculation
surprisingly ran well... The output file is attached. But I'm wondering
what caused this issue? Could someone please teach me how to slove this
issue (because I really need to run calculations using multiple nodes in
the furture)?
Thanks & Regards,
Hongyang
在2021年4月26日星期一 UTC+10 下午5:29:06<ma... at gmail.com> 写道：
> Dear cp2k developers and users,
>
> I'm a new user of cp2k 8.1. I encountered SCF convergence issue of
> supercell structure.
> When I calculated the unit cell, the SCF convergence and geometry
> optimization worked perfectly. However, when I used the same BASIS_SET and
> input setting for calculating a 5x5x5 supercell structure. The SCF process
> didn't converge at all. This issue has trapped me for several days. I have
> tried using different MIXING (e.g., BROYDEN_MIXING with different
> ALPHA), ALGORITHM (e.g., DAVIDSON), and OT methods with different
> preconditioners (e.g., FULL_KINETIC, FULL_SINGLE, FULL_SINGLE_INVERSE). But
> nothing works. It is really strange that unit cell works well but supercell
> crashes.
> Could someone please provide me some suggestions on solving this issue
> without changing the BASIS_SET and GPAW METHOD (because all-electron basis
> set should work better for my project)? I really appreciate your help.
> PS, the input file for the unit cell calculation is totally same as that
> for the supercell calculation (attached) except the former one does not
> include the MULTIPLE_UNIT_CELL keywords.
>
> Thanks&Regards,
> Hongyang
>
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/jobfs/21622974.gadi-pbs
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 48
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-04-27 15:38:05.102
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1044.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 3032499
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
rcell_c_cell/5x5x5/PBE
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl check_
CP2K| diag
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Mar 26 15:42:21 AEDT 2021
CP2K| Program compiled on gadi-cpu-clx-2174.gadi.nci.org.au
CP2K| Program compiled for intel-nci
CP2K| Data directory path /scratch/ad73/hm1876/cp2k-8.1/data
CP2K| Input file name si-pbe-01-supercell.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_pob
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name si-pbe-01
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 48
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197732008 197732008 197732008 197732008
MEMORY| MemFree 117866436 117866436 117866436 117866436
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 49941736 49941736 49941736 49941736
MEMORY| Slab 10763844 10763844 10763844 10763844
MEMORY| SReclaimable 1311300 1311300 1311300 1311300
MEMORY| MemLikelyFree 169119476 169119476 169119476 169119476
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 20022.607469
CELL_TOP| Vector a [angstrom 27.154 0.000 0.000 |a| = 27.154400
CELL_TOP| Vector b [angstrom 0.000 27.154 0.000 |b| = 27.154400
CELL_TOP| Vector c [angstrom 0.000 0.000 27.154 |c| = 27.154400
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_UC| Volume [angstrom^3]: 160.180860
CELL_UC| Vector a [angstrom] 5.431 0.000 0.000 |a| = 5.430880
CELL_UC| Vector b [angstrom] 0.000 5.431 0.000 |b| = 5.430880
CELL_UC| Vector c [angstrom] 0.000 0.000 5.431 |c| = 5.430880
CELL_UC| Angle (b,c), alpha [degree]: 90.000000
CELL_UC| Angle (a,c), beta [degree]: 90.000000
CELL_UC| Angle (a,b), gamma [degree]: 90.000000
CELL_UC| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 20022.607469
CELL| Vector a [angstrom]: 27.154 0.000 0.000 |a| = 27.154400
CELL| Vector b [angstrom]: 0.000 27.154 0.000 |b| = 27.154400
CELL| Vector c [angstrom]: 0.000 0.000 27.154 |c| = 27.154400
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 20022.607469
CELL_REF| Vector a [angstrom 27.154 0.000 0.000 |a| = 27.154400
CELL_REF| Vector b [angstrom 0.000 27.154 0.000 |b| = 27.154400
CELL_REF| Vector c [angstrom 0.000 0.000 27.154 |c| = 27.154400
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 225.0
QS| Multi grid cutoff [a.u.]: 1) grid level 225.0
QS| 2) grid level 75.0
QS| 3) grid level 25.0
QS| 4) grid level 8.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-10
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 4
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 1000
Orbital Basis Set pob-TZVP
Number of orbital shell sets: 12
Number of orbital shells: 13
Number of primitive Cartesian functions: 25
Number of Cartesian basis functions: 28
Number of spherical basis functions: 27
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 44773.358078 1.202149
6717.199210 2.239250
1528.896033 3.789230
432.547466 5.729998
140.615052 7.113534
49.857637 6.030953
18.434975 2.128445
2 1 2s 86.533886 1.536501
26.624607 2.821403
4.495306 -2.560153
3 1 3s 2.103505 0.872313
1.010609 0.229953
4 1 3s 0.742244 0.569928
5 1 3s 0.216076 0.225874
6 1 2px 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
6 1 2py 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
6 1 2pz 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
7 1 3px 1.449932 2.267904
7 1 3py 1.449932 2.267904
7 1 3pz 1.449932 2.267904
8 1 3px 0.594929 0.744768
8 1 3py 0.594929 0.744768
8 1 3pz 0.594929 0.744768
9 1 3px 0.114679 0.095125
9 1 3py 0.114679 0.095125
9 1 3pz 0.114679 0.095125
10 1 3dx2 0.507409 0.502095
10 1 3dxy 0.507409 0.869655
10 1 3dxz 0.507409 0.869655
10 1 3dy2 0.507409 0.502095
10 1 3dyz 0.507409 0.869655
10 1 3dz2 0.507409 0.502095
11 1 3s 0.139987 0.163108
12 1 3s 0.068212 0.095128
12 2 4px 0.068212 0.049690
12 2 4py 0.068212 0.049690
12 2 4pz 0.068212 0.049690
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set pob-TZVP_soft
Number of orbital shell sets: 12
Number of orbital shells: 13
Number of primitive Cartesian functions: 11
Number of Cartesian basis functions: 28
Number of spherical basis functions: 27
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 2s
3 1 3s 2.103505 0.872313
1.010609 0.229953
4 1 3s 0.742244 0.569928
5 1 3s 0.216076 0.225874
6 1 2px 4.162657 5.124066
6 1 2py 4.162657 5.124066
6 1 2pz 4.162657 5.124066
7 1 3px 1.449932 2.267904
7 1 3py 1.449932 2.267904
7 1 3pz 1.449932 2.267904
8 1 3px 0.594929 0.744768
8 1 3py 0.594929 0.744768
8 1 3pz 0.594929 0.744768
9 1 3px 0.114679 0.095125
9 1 3py 0.114679 0.095125
9 1 3pz 0.114679 0.095125
10 1 3dx2 0.507409 0.502095
10 1 3dxy 0.507409 0.869655
10 1 3dxz 0.507409 0.869655
10 1 3dy2 0.507409 0.502095
10 1 3dyz 0.507409 0.869655
10 1 3dz2 0.507409 0.502095
11 1 3s 0.139987 0.163108
12 1 3s 0.068212 0.095128
12 2 4px 0.068212 0.049690
12 2 4py 0.068212 0.049690
12 2 4pz 0.068212 0.049690
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 6 8 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 1000
- Shell sets: 12000
- Shells: 13000
- Primitive Cartesian functions: 25000
- Cartesian basis functions: 28000
- Spherical basis functions: 27000
Maximum angular momentum of the orbital basis functions: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 0.678860 0.678860 0.678860 14.0000 28.0855
2 1 Si 14 2.036580 2.036580 4.752020 14.0000 28.0855
3 1 Si 14 4.752020 2.036580 2.036580 14.0000 28.0855
4 1 Si 14 2.036580 4.752020 2.036580 14.0000 28.0855
5 1 Si 14 0.678860 3.394300 3.394300 14.0000 28.0855
6 1 Si 14 3.394300 0.678860 3.394300 14.0000 28.0855
7 1 Si 14 3.394300 3.394300 0.678860 14.0000 28.0855
8 1 Si 14 4.752020 4.752020 4.752020 14.0000 28.0855
9 1 Si 14 6.109740 0.678860 0.678860 14.0000 28.0855
10 1 Si 14 7.467460 2.036580 4.752020 14.0000 28.0855
11 1 Si 14 10.182900 2.036580 2.036580 14.0000 28.0855
12 1 Si 14 7.467460 4.752020 2.036580 14.0000 28.0855
13 1 Si 14 6.109740 3.394300 3.394300 14.0000 28.0855
14 1 Si 14 8.825180 0.678860 3.394300 14.0000 28.0855
15 1 Si 14 8.825180 3.394300 0.678860 14.0000 28.0855
16 1 Si 14 10.182900 4.752020 4.752020 14.0000 28.0855
17 1 Si 14 11.540620 0.678860 0.678860 14.0000 28.0855
18 1 Si 14 12.898340 2.036580 4.752020 14.0000 28.0855
19 1 Si 14 15.613780 2.036580 2.036580 14.0000 28.0855
20 1 Si 14 12.898340 4.752020 2.036580 14.0000 28.0855
21 1 Si 14 11.540620 3.394300 3.394300 14.0000 28.0855
22 1 Si 14 14.256060 0.678860 3.394300 14.0000 28.0855
23 1 Si 14 14.256060 3.394300 0.678860 14.0000 28.0855
24 1 Si 14 15.613780 4.752020 4.752020 14.0000 28.0855
25 1 Si 14 16.971500 0.678860 0.678860 14.0000 28.0855
26 1 Si 14 18.329220 2.036580 4.752020 14.0000 28.0855
27 1 Si 14 21.044660 2.036580 2.036580 14.0000 28.0855
28 1 Si 14 18.329220 4.752020 2.036580 14.0000 28.0855
29 1 Si 14 16.971500 3.394300 3.394300 14.0000 28.0855
30 1 Si 14 19.686940 0.678860 3.394300 14.0000 28.0855
31 1 Si 14 19.686940 3.394300 0.678860 14.0000 28.0855
32 1 Si 14 21.044660 4.752020 4.752020 14.0000 28.0855
33 1 Si 14 22.402380 0.678860 0.678860 14.0000 28.0855
34 1 Si 14 23.760100 2.036580 4.752020 14.0000 28.0855
35 1 Si 14 26.475540 2.036580 2.036580 14.0000 28.0855
36 1 Si 14 23.760100 4.752020 2.036580 14.0000 28.0855
37 1 Si 14 22.402380 3.394300 3.394300 14.0000 28.0855
38 1 Si 14 25.117820 0.678860 3.394300 14.0000 28.0855
39 1 Si 14 25.117820 3.394300 0.678860 14.0000 28.0855
40 1 Si 14 26.475540 4.752020 4.752020 14.0000 28.0855
41 1 Si 14 0.678860 6.109740 0.678860 14.0000 28.0855
42 1 Si 14 2.036580 7.467460 4.752020 14.0000 28.0855
43 1 Si 14 4.752020 7.467460 2.036580 14.0000 28.0855
44 1 Si 14 2.036580 10.182900 2.036580 14.0000 28.0855
45 1 Si 14 0.678860 8.825180 3.394300 14.0000 28.0855
46 1 Si 14 3.394300 6.109740 3.394300 14.0000 28.0855
47 1 Si 14 3.394300 8.825180 0.678860 14.0000 28.0855
48 1 Si 14 4.752020 10.182900 4.752020 14.0000 28.0855
49 1 Si 14 6.109740 6.109740 0.678860 14.0000 28.0855
50 1 Si 14 7.467460 7.467460 4.752020 14.0000 28.0855
51 1 Si 14 10.182900 7.467460 2.036580 14.0000 28.0855
52 1 Si 14 7.467460 10.182900 2.036580 14.0000 28.0855
53 1 Si 14 6.109740 8.825180 3.394300 14.0000 28.0855
54 1 Si 14 8.825180 6.109740 3.394300 14.0000 28.0855
55 1 Si 14 8.825180 8.825180 0.678860 14.0000 28.0855
56 1 Si 14 10.182900 10.182900 4.752020 14.0000 28.0855
57 1 Si 14 11.540620 6.109740 0.678860 14.0000 28.0855
58 1 Si 14 12.898340 7.467460 4.752020 14.0000 28.0855
59 1 Si 14 15.613780 7.467460 2.036580 14.0000 28.0855
60 1 Si 14 12.898340 10.182900 2.036580 14.0000 28.0855
61 1 Si 14 11.540620 8.825180 3.394300 14.0000 28.0855
62 1 Si 14 14.256060 6.109740 3.394300 14.0000 28.0855
63 1 Si 14 14.256060 8.825180 0.678860 14.0000 28.0855
64 1 Si 14 15.613780 10.182900 4.752020 14.0000 28.0855
65 1 Si 14 16.971500 6.109740 0.678860 14.0000 28.0855
66 1 Si 14 18.329220 7.467460 4.752020 14.0000 28.0855
67 1 Si 14 21.044660 7.467460 2.036580 14.0000 28.0855
68 1 Si 14 18.329220 10.182900 2.036580 14.0000 28.0855
69 1 Si 14 16.971500 8.825180 3.394300 14.0000 28.0855
70 1 Si 14 19.686940 6.109740 3.394300 14.0000 28.0855
71 1 Si 14 19.686940 8.825180 0.678860 14.0000 28.0855
72 1 Si 14 21.044660 10.182900 4.752020 14.0000 28.0855
73 1 Si 14 22.402380 6.109740 0.678860 14.0000 28.0855
74 1 Si 14 23.760100 7.467460 4.752020 14.0000 28.0855
75 1 Si 14 26.475540 7.467460 2.036580 14.0000 28.0855
76 1 Si 14 23.760100 10.182900 2.036580 14.0000 28.0855
77 1 Si 14 22.402380 8.825180 3.394300 14.0000 28.0855
78 1 Si 14 25.117820 6.109740 3.394300 14.0000 28.0855
79 1 Si 14 25.117820 8.825180 0.678860 14.0000 28.0855
80 1 Si 14 26.475540 10.182900 4.752020 14.0000 28.0855
81 1 Si 14 0.678860 11.540620 0.678860 14.0000 28.0855
82 1 Si 14 2.036580 12.898340 4.752020 14.0000 28.0855
83 1 Si 14 4.752020 12.898340 2.036580 14.0000 28.0855
84 1 Si 14 2.036580 15.613780 2.036580 14.0000 28.0855
85 1 Si 14 0.678860 14.256060 3.394300 14.0000 28.0855
86 1 Si 14 3.394300 11.540620 3.394300 14.0000 28.0855
87 1 Si 14 3.394300 14.256060 0.678860 14.0000 28.0855
88 1 Si 14 4.752020 15.613780 4.752020 14.0000 28.0855
89 1 Si 14 6.109740 11.540620 0.678860 14.0000 28.0855
90 1 Si 14 7.467460 12.898340 4.752020 14.0000 28.0855
91 1 Si 14 10.182900 12.898340 2.036580 14.0000 28.0855
92 1 Si 14 7.467460 15.613780 2.036580 14.0000 28.0855
93 1 Si 14 6.109740 14.256060 3.394300 14.0000 28.0855
94 1 Si 14 8.825180 11.540620 3.394300 14.0000 28.0855
95 1 Si 14 8.825180 14.256060 0.678860 14.0000 28.0855
96 1 Si 14 10.182900 15.613780 4.752020 14.0000 28.0855
97 1 Si 14 11.540620 11.540620 0.678860 14.0000 28.0855
98 1 Si 14 12.898340 12.898340 4.752020 14.0000 28.0855
99 1 Si 14 15.613780 12.898340 2.036580 14.0000 28.0855
100 1 Si 14 12.898340 15.613780 2.036580 14.0000 28.0855
101 1 Si 14 11.540620 14.256060 3.394300 14.0000 28.0855
102 1 Si 14 14.256060 11.540620 3.394300 14.0000 28.0855
103 1 Si 14 14.256060 14.256060 0.678860 14.0000 28.0855
104 1 Si 14 15.613780 15.613780 4.752020 14.0000 28.0855
105 1 Si 14 16.971500 11.540620 0.678860 14.0000 28.0855
106 1 Si 14 18.329220 12.898340 4.752020 14.0000 28.0855
107 1 Si 14 21.044660 12.898340 2.036580 14.0000 28.0855
108 1 Si 14 18.329220 15.613780 2.036580 14.0000 28.0855
109 1 Si 14 16.971500 14.256060 3.394300 14.0000 28.0855
110 1 Si 14 19.686940 11.540620 3.394300 14.0000 28.0855
111 1 Si 14 19.686940 14.256060 0.678860 14.0000 28.0855
112 1 Si 14 21.044660 15.613780 4.752020 14.0000 28.0855
113 1 Si 14 22.402380 11.540620 0.678860 14.0000 28.0855
114 1 Si 14 23.760100 12.898340 4.752020 14.0000 28.0855
115 1 Si 14 26.475540 12.898340 2.036580 14.0000 28.0855
116 1 Si 14 23.760100 15.613780 2.036580 14.0000 28.0855
117 1 Si 14 22.402380 14.256060 3.394300 14.0000 28.0855
118 1 Si 14 25.117820 11.540620 3.394300 14.0000 28.0855
119 1 Si 14 25.117820 14.256060 0.678860 14.0000 28.0855
120 1 Si 14 26.475540 15.613780 4.752020 14.0000 28.0855
121 1 Si 14 0.678860 16.971500 0.678860 14.0000 28.0855
122 1 Si 14 2.036580 18.329220 4.752020 14.0000 28.0855
123 1 Si 14 4.752020 18.329220 2.036580 14.0000 28.0855
124 1 Si 14 2.036580 21.044660 2.036580 14.0000 28.0855
125 1 Si 14 0.678860 19.686940 3.394300 14.0000 28.0855
126 1 Si 14 3.394300 16.971500 3.394300 14.0000 28.0855
127 1 Si 14 3.394300 19.686940 0.678860 14.0000 28.0855
128 1 Si 14 4.752020 21.044660 4.752020 14.0000 28.0855
129 1 Si 14 6.109740 16.971500 0.678860 14.0000 28.0855
130 1 Si 14 7.467460 18.329220 4.752020 14.0000 28.0855
131 1 Si 14 10.182900 18.329220 2.036580 14.0000 28.0855
132 1 Si 14 7.467460 21.044660 2.036580 14.0000 28.0855
133 1 Si 14 6.109740 19.686940 3.394300 14.0000 28.0855
134 1 Si 14 8.825180 16.971500 3.394300 14.0000 28.0855
135 1 Si 14 8.825180 19.686940 0.678860 14.0000 28.0855
136 1 Si 14 10.182900 21.044660 4.752020 14.0000 28.0855
137 1 Si 14 11.540620 16.971500 0.678860 14.0000 28.0855
138 1 Si 14 12.898340 18.329220 4.752020 14.0000 28.0855
139 1 Si 14 15.613780 18.329220 2.036580 14.0000 28.0855
140 1 Si 14 12.898340 21.044660 2.036580 14.0000 28.0855
141 1 Si 14 11.540620 19.686940 3.394300 14.0000 28.0855
142 1 Si 14 14.256060 16.971500 3.394300 14.0000 28.0855
143 1 Si 14 14.256060 19.686940 0.678860 14.0000 28.0855
144 1 Si 14 15.613780 21.044660 4.752020 14.0000 28.0855
145 1 Si 14 16.971500 16.971500 0.678860 14.0000 28.0855
146 1 Si 14 18.329220 18.329220 4.752020 14.0000 28.0855
147 1 Si 14 21.044660 18.329220 2.036580 14.0000 28.0855
148 1 Si 14 18.329220 21.044660 2.036580 14.0000 28.0855
149 1 Si 14 16.971500 19.686940 3.394300 14.0000 28.0855
150 1 Si 14 19.686940 16.971500 3.394300 14.0000 28.0855
151 1 Si 14 19.686940 19.686940 0.678860 14.0000 28.0855
152 1 Si 14 21.044660 21.044660 4.752020 14.0000 28.0855
153 1 Si 14 22.402380 16.971500 0.678860 14.0000 28.0855
154 1 Si 14 23.760100 18.329220 4.752020 14.0000 28.0855
155 1 Si 14 26.475540 18.329220 2.036580 14.0000 28.0855
156 1 Si 14 23.760100 21.044660 2.036580 14.0000 28.0855
157 1 Si 14 22.402380 19.686940 3.394300 14.0000 28.0855
158 1 Si 14 25.117820 16.971500 3.394300 14.0000 28.0855
159 1 Si 14 25.117820 19.686940 0.678860 14.0000 28.0855
160 1 Si 14 26.475540 21.044660 4.752020 14.0000 28.0855
161 1 Si 14 0.678860 22.402380 0.678860 14.0000 28.0855
162 1 Si 14 2.036580 23.760100 4.752020 14.0000 28.0855
163 1 Si 14 4.752020 23.760100 2.036580 14.0000 28.0855
164 1 Si 14 2.036580 26.475540 2.036580 14.0000 28.0855
165 1 Si 14 0.678860 25.117820 3.394300 14.0000 28.0855
166 1 Si 14 3.394300 22.402380 3.394300 14.0000 28.0855
167 1 Si 14 3.394300 25.117820 0.678860 14.0000 28.0855
168 1 Si 14 4.752020 26.475540 4.752020 14.0000 28.0855
169 1 Si 14 6.109740 22.402380 0.678860 14.0000 28.0855
170 1 Si 14 7.467460 23.760100 4.752020 14.0000 28.0855
171 1 Si 14 10.182900 23.760100 2.036580 14.0000 28.0855
172 1 Si 14 7.467460 26.475540 2.036580 14.0000 28.0855
173 1 Si 14 6.109740 25.117820 3.394300 14.0000 28.0855
174 1 Si 14 8.825180 22.402380 3.394300 14.0000 28.0855
175 1 Si 14 8.825180 25.117820 0.678860 14.0000 28.0855
176 1 Si 14 10.182900 26.475540 4.752020 14.0000 28.0855
177 1 Si 14 11.540620 22.402380 0.678860 14.0000 28.0855
178 1 Si 14 12.898340 23.760100 4.752020 14.0000 28.0855
179 1 Si 14 15.613780 23.760100 2.036580 14.0000 28.0855
180 1 Si 14 12.898340 26.475540 2.036580 14.0000 28.0855
181 1 Si 14 11.540620 25.117820 3.394300 14.0000 28.0855
182 1 Si 14 14.256060 22.402380 3.394300 14.0000 28.0855
183 1 Si 14 14.256060 25.117820 0.678860 14.0000 28.0855
184 1 Si 14 15.613780 26.475540 4.752020 14.0000 28.0855
185 1 Si 14 16.971500 22.402380 0.678860 14.0000 28.0855
186 1 Si 14 18.329220 23.760100 4.752020 14.0000 28.0855
187 1 Si 14 21.044660 23.760100 2.036580 14.0000 28.0855
188 1 Si 14 18.329220 26.475540 2.036580 14.0000 28.0855
189 1 Si 14 16.971500 25.117820 3.394300 14.0000 28.0855
190 1 Si 14 19.686940 22.402380 3.394300 14.0000 28.0855
191 1 Si 14 19.686940 25.117820 0.678860 14.0000 28.0855
192 1 Si 14 21.044660 26.475540 4.752020 14.0000 28.0855
193 1 Si 14 22.402380 22.402380 0.678860 14.0000 28.0855
194 1 Si 14 23.760100 23.760100 4.752020 14.0000 28.0855
195 1 Si 14 26.475540 23.760100 2.036580 14.0000 28.0855
196 1 Si 14 23.760100 26.475540 2.036580 14.0000 28.0855
197 1 Si 14 22.402380 25.117820 3.394300 14.0000 28.0855
198 1 Si 14 25.117820 22.402380 3.394300 14.0000 28.0855
199 1 Si 14 25.117820 25.117820 0.678860 14.0000 28.0855
200 1 Si 14 26.475540 26.475540 4.752020 14.0000 28.0855
201 1 Si 14 0.678860 0.678860 6.109740 14.0000 28.0855
202 1 Si 14 2.036580 2.036580 10.182900 14.0000 28.0855
203 1 Si 14 4.752020 2.036580 7.467460 14.0000 28.0855
204 1 Si 14 2.036580 4.752020 7.467460 14.0000 28.0855
205 1 Si 14 0.678860 3.394300 8.825180 14.0000 28.0855
206 1 Si 14 3.394300 0.678860 8.825180 14.0000 28.0855
207 1 Si 14 3.394300 3.394300 6.109740 14.0000 28.0855
208 1 Si 14 4.752020 4.752020 10.182900 14.0000 28.0855
209 1 Si 14 6.109740 0.678860 6.109740 14.0000 28.0855
210 1 Si 14 7.467460 2.036580 10.182900 14.0000 28.0855
211 1 Si 14 10.182900 2.036580 7.467460 14.0000 28.0855
212 1 Si 14 7.467460 4.752020 7.467460 14.0000 28.0855
213 1 Si 14 6.109740 3.394300 8.825180 14.0000 28.0855
214 1 Si 14 8.825180 0.678860 8.825180 14.0000 28.0855
215 1 Si 14 8.825180 3.394300 6.109740 14.0000 28.0855
216 1 Si 14 10.182900 4.752020 10.182900 14.0000 28.0855
217 1 Si 14 11.540620 0.678860 6.109740 14.0000 28.0855
218 1 Si 14 12.898340 2.036580 10.182900 14.0000 28.0855
219 1 Si 14 15.613780 2.036580 7.467460 14.0000 28.0855
220 1 Si 14 12.898340 4.752020 7.467460 14.0000 28.0855
221 1 Si 14 11.540620 3.394300 8.825180 14.0000 28.0855
222 1 Si 14 14.256060 0.678860 8.825180 14.0000 28.0855
223 1 Si 14 14.256060 3.394300 6.109740 14.0000 28.0855
224 1 Si 14 15.613780 4.752020 10.182900 14.0000 28.0855
225 1 Si 14 16.971500 0.678860 6.109740 14.0000 28.0855
226 1 Si 14 18.329220 2.036580 10.182900 14.0000 28.0855
227 1 Si 14 21.044660 2.036580 7.467460 14.0000 28.0855
228 1 Si 14 18.329220 4.752020 7.467460 14.0000 28.0855
229 1 Si 14 16.971500 3.394300 8.825180 14.0000 28.0855
230 1 Si 14 19.686940 0.678860 8.825180 14.0000 28.0855
231 1 Si 14 19.686940 3.394300 6.109740 14.0000 28.0855
232 1 Si 14 21.044660 4.752020 10.182900 14.0000 28.0855
233 1 Si 14 22.402380 0.678860 6.109740 14.0000 28.0855
234 1 Si 14 23.760100 2.036580 10.182900 14.0000 28.0855
235 1 Si 14 26.475540 2.036580 7.467460 14.0000 28.0855
236 1 Si 14 23.760100 4.752020 7.467460 14.0000 28.0855
237 1 Si 14 22.402380 3.394300 8.825180 14.0000 28.0855
238 1 Si 14 25.117820 0.678860 8.825180 14.0000 28.0855
239 1 Si 14 25.117820 3.394300 6.109740 14.0000 28.0855
240 1 Si 14 26.475540 4.752020 10.182900 14.0000 28.0855
241 1 Si 14 0.678860 6.109740 6.109740 14.0000 28.0855
242 1 Si 14 2.036580 7.467460 10.182900 14.0000 28.0855
243 1 Si 14 4.752020 7.467460 7.467460 14.0000 28.0855
244 1 Si 14 2.036580 10.182900 7.467460 14.0000 28.0855
245 1 Si 14 0.678860 8.825180 8.825180 14.0000 28.0855
246 1 Si 14 3.394300 6.109740 8.825180 14.0000 28.0855
247 1 Si 14 3.394300 8.825180 6.109740 14.0000 28.0855
248 1 Si 14 4.752020 10.182900 10.182900 14.0000 28.0855
249 1 Si 14 6.109740 6.109740 6.109740 14.0000 28.0855
250 1 Si 14 7.467460 7.467460 10.182900 14.0000 28.0855
251 1 Si 14 10.182900 7.467460 7.467460 14.0000 28.0855
252 1 Si 14 7.467460 10.182900 7.467460 14.0000 28.0855
253 1 Si 14 6.109740 8.825180 8.825180 14.0000 28.0855
254 1 Si 14 8.825180 6.109740 8.825180 14.0000 28.0855
255 1 Si 14 8.825180 8.825180 6.109740 14.0000 28.0855
256 1 Si 14 10.182900 10.182900 10.182900 14.0000 28.0855
257 1 Si 14 11.540620 6.109740 6.109740 14.0000 28.0855
258 1 Si 14 12.898340 7.467460 10.182900 14.0000 28.0855
259 1 Si 14 15.613780 7.467460 7.467460 14.0000 28.0855
260 1 Si 14 12.898340 10.182900 7.467460 14.0000 28.0855
261 1 Si 14 11.540620 8.825180 8.825180 14.0000 28.0855
262 1 Si 14 14.256060 6.109740 8.825180 14.0000 28.0855
263 1 Si 14 14.256060 8.825180 6.109740 14.0000 28.0855
264 1 Si 14 15.613780 10.182900 10.182900 14.0000 28.0855
265 1 Si 14 16.971500 6.109740 6.109740 14.0000 28.0855
266 1 Si 14 18.329220 7.467460 10.182900 14.0000 28.0855
267 1 Si 14 21.044660 7.467460 7.467460 14.0000 28.0855
268 1 Si 14 18.329220 10.182900 7.467460 14.0000 28.0855
269 1 Si 14 16.971500 8.825180 8.825180 14.0000 28.0855
270 1 Si 14 19.686940 6.109740 8.825180 14.0000 28.0855
271 1 Si 14 19.686940 8.825180 6.109740 14.0000 28.0855
272 1 Si 14 21.044660 10.182900 10.182900 14.0000 28.0855
273 1 Si 14 22.402380 6.109740 6.109740 14.0000 28.0855
274 1 Si 14 23.760100 7.467460 10.182900 14.0000 28.0855
275 1 Si 14 26.475540 7.467460 7.467460 14.0000 28.0855
276 1 Si 14 23.760100 10.182900 7.467460 14.0000 28.0855
277 1 Si 14 22.402380 8.825180 8.825180 14.0000 28.0855
278 1 Si 14 25.117820 6.109740 8.825180 14.0000 28.0855
279 1 Si 14 25.117820 8.825180 6.109740 14.0000 28.0855
280 1 Si 14 26.475540 10.182900 10.182900 14.0000 28.0855
281 1 Si 14 0.678860 11.540620 6.109740 14.0000 28.0855
282 1 Si 14 2.036580 12.898340 10.182900 14.0000 28.0855
283 1 Si 14 4.752020 12.898340 7.467460 14.0000 28.0855
284 1 Si 14 2.036580 15.613780 7.467460 14.0000 28.0855
285 1 Si 14 0.678860 14.256060 8.825180 14.0000 28.0855
286 1 Si 14 3.394300 11.540620 8.825180 14.0000 28.0855
287 1 Si 14 3.394300 14.256060 6.109740 14.0000 28.0855
288 1 Si 14 4.752020 15.613780 10.182900 14.0000 28.0855
289 1 Si 14 6.109740 11.540620 6.109740 14.0000 28.0855
290 1 Si 14 7.467460 12.898340 10.182900 14.0000 28.0855
291 1 Si 14 10.182900 12.898340 7.467460 14.0000 28.0855
292 1 Si 14 7.467460 15.613780 7.467460 14.0000 28.0855
293 1 Si 14 6.109740 14.256060 8.825180 14.0000 28.0855
294 1 Si 14 8.825180 11.540620 8.825180 14.0000 28.0855
295 1 Si 14 8.825180 14.256060 6.109740 14.0000 28.0855
296 1 Si 14 10.182900 15.613780 10.182900 14.0000 28.0855
297 1 Si 14 11.540620 11.540620 6.109740 14.0000 28.0855
298 1 Si 14 12.898340 12.898340 10.182900 14.0000 28.0855
299 1 Si 14 15.613780 12.898340 7.467460 14.0000 28.0855
300 1 Si 14 12.898340 15.613780 7.467460 14.0000 28.0855
301 1 Si 14 11.540620 14.256060 8.825180 14.0000 28.0855
302 1 Si 14 14.256060 11.540620 8.825180 14.0000 28.0855
303 1 Si 14 14.256060 14.256060 6.109740 14.0000 28.0855
304 1 Si 14 15.613780 15.613780 10.182900 14.0000 28.0855
305 1 Si 14 16.971500 11.540620 6.109740 14.0000 28.0855
306 1 Si 14 18.329220 12.898340 10.182900 14.0000 28.0855
307 1 Si 14 21.044660 12.898340 7.467460 14.0000 28.0855
308 1 Si 14 18.329220 15.613780 7.467460 14.0000 28.0855
309 1 Si 14 16.971500 14.256060 8.825180 14.0000 28.0855
310 1 Si 14 19.686940 11.540620 8.825180 14.0000 28.0855
311 1 Si 14 19.686940 14.256060 6.109740 14.0000 28.0855
312 1 Si 14 21.044660 15.613780 10.182900 14.0000 28.0855
313 1 Si 14 22.402380 11.540620 6.109740 14.0000 28.0855
314 1 Si 14 23.760100 12.898340 10.182900 14.0000 28.0855
315 1 Si 14 26.475540 12.898340 7.467460 14.0000 28.0855
316 1 Si 14 23.760100 15.613780 7.467460 14.0000 28.0855
317 1 Si 14 22.402380 14.256060 8.825180 14.0000 28.0855
318 1 Si 14 25.117820 11.540620 8.825180 14.0000 28.0855
319 1 Si 14 25.117820 14.256060 6.109740 14.0000 28.0855
320 1 Si 14 26.475540 15.613780 10.182900 14.0000 28.0855
321 1 Si 14 0.678860 16.971500 6.109740 14.0000 28.0855
322 1 Si 14 2.036580 18.329220 10.182900 14.0000 28.0855
323 1 Si 14 4.752020 18.329220 7.467460 14.0000 28.0855
324 1 Si 14 2.036580 21.044660 7.467460 14.0000 28.0855
325 1 Si 14 0.678860 19.686940 8.825180 14.0000 28.0855
326 1 Si 14 3.394300 16.971500 8.825180 14.0000 28.0855
327 1 Si 14 3.394300 19.686940 6.109740 14.0000 28.0855
328 1 Si 14 4.752020 21.044660 10.182900 14.0000 28.0855
329 1 Si 14 6.109740 16.971500 6.109740 14.0000 28.0855
330 1 Si 14 7.467460 18.329220 10.182900 14.0000 28.0855
331 1 Si 14 10.182900 18.329220 7.467460 14.0000 28.0855
332 1 Si 14 7.467460 21.044660 7.467460 14.0000 28.0855
333 1 Si 14 6.109740 19.686940 8.825180 14.0000 28.0855
334 1 Si 14 8.825180 16.971500 8.825180 14.0000 28.0855
335 1 Si 14 8.825180 19.686940 6.109740 14.0000 28.0855
336 1 Si 14 10.182900 21.044660 10.182900 14.0000 28.0855
337 1 Si 14 11.540620 16.971500 6.109740 14.0000 28.0855
338 1 Si 14 12.898340 18.329220 10.182900 14.0000 28.0855
339 1 Si 14 15.613780 18.329220 7.467460 14.0000 28.0855
340 1 Si 14 12.898340 21.044660 7.467460 14.0000 28.0855
341 1 Si 14 11.540620 19.686940 8.825180 14.0000 28.0855
342 1 Si 14 14.256060 16.971500 8.825180 14.0000 28.0855
343 1 Si 14 14.256060 19.686940 6.109740 14.0000 28.0855
344 1 Si 14 15.613780 21.044660 10.182900 14.0000 28.0855
345 1 Si 14 16.971500 16.971500 6.109740 14.0000 28.0855
346 1 Si 14 18.329220 18.329220 10.182900 14.0000 28.0855
347 1 Si 14 21.044660 18.329220 7.467460 14.0000 28.0855
348 1 Si 14 18.329220 21.044660 7.467460 14.0000 28.0855
349 1 Si 14 16.971500 19.686940 8.825180 14.0000 28.0855
350 1 Si 14 19.686940 16.971500 8.825180 14.0000 28.0855
351 1 Si 14 19.686940 19.686940 6.109740 14.0000 28.0855
352 1 Si 14 21.044660 21.044660 10.182900 14.0000 28.0855
353 1 Si 14 22.402380 16.971500 6.109740 14.0000 28.0855
354 1 Si 14 23.760100 18.329220 10.182900 14.0000 28.0855
355 1 Si 14 26.475540 18.329220 7.467460 14.0000 28.0855
356 1 Si 14 23.760100 21.044660 7.467460 14.0000 28.0855
357 1 Si 14 22.402380 19.686940 8.825180 14.0000 28.0855
358 1 Si 14 25.117820 16.971500 8.825180 14.0000 28.0855
359 1 Si 14 25.117820 19.686940 6.109740 14.0000 28.0855
360 1 Si 14 26.475540 21.044660 10.182900 14.0000 28.0855
361 1 Si 14 0.678860 22.402380 6.109740 14.0000 28.0855
362 1 Si 14 2.036580 23.760100 10.182900 14.0000 28.0855
363 1 Si 14 4.752020 23.760100 7.467460 14.0000 28.0855
364 1 Si 14 2.036580 26.475540 7.467460 14.0000 28.0855
365 1 Si 14 0.678860 25.117820 8.825180 14.0000 28.0855
366 1 Si 14 3.394300 22.402380 8.825180 14.0000 28.0855
367 1 Si 14 3.394300 25.117820 6.109740 14.0000 28.0855
368 1 Si 14 4.752020 26.475540 10.182900 14.0000 28.0855
369 1 Si 14 6.109740 22.402380 6.109740 14.0000 28.0855
370 1 Si 14 7.467460 23.760100 10.182900 14.0000 28.0855
371 1 Si 14 10.182900 23.760100 7.467460 14.0000 28.0855
372 1 Si 14 7.467460 26.475540 7.467460 14.0000 28.0855
373 1 Si 14 6.109740 25.117820 8.825180 14.0000 28.0855
374 1 Si 14 8.825180 22.402380 8.825180 14.0000 28.0855
375 1 Si 14 8.825180 25.117820 6.109740 14.0000 28.0855
376 1 Si 14 10.182900 26.475540 10.182900 14.0000 28.0855
377 1 Si 14 11.540620 22.402380 6.109740 14.0000 28.0855
378 1 Si 14 12.898340 23.760100 10.182900 14.0000 28.0855
379 1 Si 14 15.613780 23.760100 7.467460 14.0000 28.0855
380 1 Si 14 12.898340 26.475540 7.467460 14.0000 28.0855
381 1 Si 14 11.540620 25.117820 8.825180 14.0000 28.0855
382 1 Si 14 14.256060 22.402380 8.825180 14.0000 28.0855
383 1 Si 14 14.256060 25.117820 6.109740 14.0000 28.0855
384 1 Si 14 15.613780 26.475540 10.182900 14.0000 28.0855
385 1 Si 14 16.971500 22.402380 6.109740 14.0000 28.0855
386 1 Si 14 18.329220 23.760100 10.182900 14.0000 28.0855
387 1 Si 14 21.044660 23.760100 7.467460 14.0000 28.0855
388 1 Si 14 18.329220 26.475540 7.467460 14.0000 28.0855
389 1 Si 14 16.971500 25.117820 8.825180 14.0000 28.0855
390 1 Si 14 19.686940 22.402380 8.825180 14.0000 28.0855
391 1 Si 14 19.686940 25.117820 6.109740 14.0000 28.0855
392 1 Si 14 21.044660 26.475540 10.182900 14.0000 28.0855
393 1 Si 14 22.402380 22.402380 6.109740 14.0000 28.0855
394 1 Si 14 23.760100 23.760100 10.182900 14.0000 28.0855
395 1 Si 14 26.475540 23.760100 7.467460 14.0000 28.0855
396 1 Si 14 23.760100 26.475540 7.467460 14.0000 28.0855
397 1 Si 14 22.402380 25.117820 8.825180 14.0000 28.0855
398 1 Si 14 25.117820 22.402380 8.825180 14.0000 28.0855
399 1 Si 14 25.117820 25.117820 6.109740 14.0000 28.0855
400 1 Si 14 26.475540 26.475540 10.182900 14.0000 28.0855
401 1 Si 14 0.678860 0.678860 11.540620 14.0000 28.0855
402 1 Si 14 2.036580 2.036580 15.613780 14.0000 28.0855
403 1 Si 14 4.752020 2.036580 12.898340 14.0000 28.0855
404 1 Si 14 2.036580 4.752020 12.898340 14.0000 28.0855
405 1 Si 14 0.678860 3.394300 14.256060 14.0000 28.0855
406 1 Si 14 3.394300 0.678860 14.256060 14.0000 28.0855
407 1 Si 14 3.394300 3.394300 11.540620 14.0000 28.0855
408 1 Si 14 4.752020 4.752020 15.613780 14.0000 28.0855
409 1 Si 14 6.109740 0.678860 11.540620 14.0000 28.0855
410 1 Si 14 7.467460 2.036580 15.613780 14.0000 28.0855
411 1 Si 14 10.182900 2.036580 12.898340 14.0000 28.0855
412 1 Si 14 7.467460 4.752020 12.898340 14.0000 28.0855
413 1 Si 14 6.109740 3.394300 14.256060 14.0000 28.0855
414 1 Si 14 8.825180 0.678860 14.256060 14.0000 28.0855
415 1 Si 14 8.825180 3.394300 11.540620 14.0000 28.0855
416 1 Si 14 10.182900 4.752020 15.613780 14.0000 28.0855
417 1 Si 14 11.540620 0.678860 11.540620 14.0000 28.0855
418 1 Si 14 12.898340 2.036580 15.613780 14.0000 28.0855
419 1 Si 14 15.613780 2.036580 12.898340 14.0000 28.0855
420 1 Si 14 12.898340 4.752020 12.898340 14.0000 28.0855
421 1 Si 14 11.540620 3.394300 14.256060 14.0000 28.0855
422 1 Si 14 14.256060 0.678860 14.256060 14.0000 28.0855
423 1 Si 14 14.256060 3.394300 11.540620 14.0000 28.0855
424 1 Si 14 15.613780 4.752020 15.613780 14.0000 28.0855
425 1 Si 14 16.971500 0.678860 11.540620 14.0000 28.0855
426 1 Si 14 18.329220 2.036580 15.613780 14.0000 28.0855
427 1 Si 14 21.044660 2.036580 12.898340 14.0000 28.0855
428 1 Si 14 18.329220 4.752020 12.898340 14.0000 28.0855
429 1 Si 14 16.971500 3.394300 14.256060 14.0000 28.0855
430 1 Si 14 19.686940 0.678860 14.256060 14.0000 28.0855
431 1 Si 14 19.686940 3.394300 11.540620 14.0000 28.0855
432 1 Si 14 21.044660 4.752020 15.613780 14.0000 28.0855
433 1 Si 14 22.402380 0.678860 11.540620 14.0000 28.0855
434 1 Si 14 23.760100 2.036580 15.613780 14.0000 28.0855
435 1 Si 14 26.475540 2.036580 12.898340 14.0000 28.0855
436 1 Si 14 23.760100 4.752020 12.898340 14.0000 28.0855
437 1 Si 14 22.402380 3.394300 14.256060 14.0000 28.0855
438 1 Si 14 25.117820 0.678860 14.256060 14.0000 28.0855
439 1 Si 14 25.117820 3.394300 11.540620 14.0000 28.0855
440 1 Si 14 26.475540 4.752020 15.613780 14.0000 28.0855
441 1 Si 14 0.678860 6.109740 11.540620 14.0000 28.0855
442 1 Si 14 2.036580 7.467460 15.613780 14.0000 28.0855
443 1 Si 14 4.752020 7.467460 12.898340 14.0000 28.0855
444 1 Si 14 2.036580 10.182900 12.898340 14.0000 28.0855
445 1 Si 14 0.678860 8.825180 14.256060 14.0000 28.0855
446 1 Si 14 3.394300 6.109740 14.256060 14.0000 28.0855
447 1 Si 14 3.394300 8.825180 11.540620 14.0000 28.0855
448 1 Si 14 4.752020 10.182900 15.613780 14.0000 28.0855
449 1 Si 14 6.109740 6.109740 11.540620 14.0000 28.0855
450 1 Si 14 7.467460 7.467460 15.613780 14.0000 28.0855
451 1 Si 14 10.182900 7.467460 12.898340 14.0000 28.0855
452 1 Si 14 7.467460 10.182900 12.898340 14.0000 28.0855
453 1 Si 14 6.109740 8.825180 14.256060 14.0000 28.0855
454 1 Si 14 8.825180 6.109740 14.256060 14.0000 28.0855
455 1 Si 14 8.825180 8.825180 11.540620 14.0000 28.0855
456 1 Si 14 10.182900 10.182900 15.613780 14.0000 28.0855
457 1 Si 14 11.540620 6.109740 11.540620 14.0000 28.0855
458 1 Si 14 12.898340 7.467460 15.613780 14.0000 28.0855
459 1 Si 14 15.613780 7.467460 12.898340 14.0000 28.0855
460 1 Si 14 12.898340 10.182900 12.898340 14.0000 28.0855
461 1 Si 14 11.540620 8.825180 14.256060 14.0000 28.0855
462 1 Si 14 14.256060 6.109740 14.256060 14.0000 28.0855
463 1 Si 14 14.256060 8.825180 11.540620 14.0000 28.0855
464 1 Si 14 15.613780 10.182900 15.613780 14.0000 28.0855
465 1 Si 14 16.971500 6.109740 11.540620 14.0000 28.0855
466 1 Si 14 18.329220 7.467460 15.613780 14.0000 28.0855
467 1 Si 14 21.044660 7.467460 12.898340 14.0000 28.0855
468 1 Si 14 18.329220 10.182900 12.898340 14.0000 28.0855
469 1 Si 14 16.971500 8.825180 14.256060 14.0000 28.0855
470 1 Si 14 19.686940 6.109740 14.256060 14.0000 28.0855
471 1 Si 14 19.686940 8.825180 11.540620 14.0000 28.0855
472 1 Si 14 21.044660 10.182900 15.613780 14.0000 28.0855
473 1 Si 14 22.402380 6.109740 11.540620 14.0000 28.0855
474 1 Si 14 23.760100 7.467460 15.613780 14.0000 28.0855
475 1 Si 14 26.475540 7.467460 12.898340 14.0000 28.0855
476 1 Si 14 23.760100 10.182900 12.898340 14.0000 28.0855
477 1 Si 14 22.402380 8.825180 14.256060 14.0000 28.0855
478 1 Si 14 25.117820 6.109740 14.256060 14.0000 28.0855
479 1 Si 14 25.117820 8.825180 11.540620 14.0000 28.0855
480 1 Si 14 26.475540 10.182900 15.613780 14.0000 28.0855
481 1 Si 14 0.678860 11.540620 11.540620 14.0000 28.0855
482 1 Si 14 2.036580 12.898340 15.613780 14.0000 28.0855
483 1 Si 14 4.752020 12.898340 12.898340 14.0000 28.0855
484 1 Si 14 2.036580 15.613780 12.898340 14.0000 28.0855
485 1 Si 14 0.678860 14.256060 14.256060 14.0000 28.0855
486 1 Si 14 3.394300 11.540620 14.256060 14.0000 28.0855
487 1 Si 14 3.394300 14.256060 11.540620 14.0000 28.0855
488 1 Si 14 4.752020 15.613780 15.613780 14.0000 28.0855
489 1 Si 14 6.109740 11.540620 11.540620 14.0000 28.0855
490 1 Si 14 7.467460 12.898340 15.613780 14.0000 28.0855
491 1 Si 14 10.182900 12.898340 12.898340 14.0000 28.0855
492 1 Si 14 7.467460 15.613780 12.898340 14.0000 28.0855
493 1 Si 14 6.109740 14.256060 14.256060 14.0000 28.0855
494 1 Si 14 8.825180 11.540620 14.256060 14.0000 28.0855
495 1 Si 14 8.825180 14.256060 11.540620 14.0000 28.0855
496 1 Si 14 10.182900 15.613780 15.613780 14.0000 28.0855
497 1 Si 14 11.540620 11.540620 11.540620 14.0000 28.0855
498 1 Si 14 12.898340 12.898340 15.613780 14.0000 28.0855
499 1 Si 14 15.613780 12.898340 12.898340 14.0000 28.0855
500 1 Si 14 12.898340 15.613780 12.898340 14.0000 28.0855
501 1 Si 14 11.540620 14.256060 14.256060 14.0000 28.0855
502 1 Si 14 14.256060 11.540620 14.256060 14.0000 28.0855
503 1 Si 14 14.256060 14.256060 11.540620 14.0000 28.0855
504 1 Si 14 15.613780 15.613780 15.613780 14.0000 28.0855
505 1 Si 14 16.971500 11.540620 11.540620 14.0000 28.0855
506 1 Si 14 18.329220 12.898340 15.613780 14.0000 28.0855
507 1 Si 14 21.044660 12.898340 12.898340 14.0000 28.0855
508 1 Si 14 18.329220 15.613780 12.898340 14.0000 28.0855
509 1 Si 14 16.971500 14.256060 14.256060 14.0000 28.0855
510 1 Si 14 19.686940 11.540620 14.256060 14.0000 28.0855
511 1 Si 14 19.686940 14.256060 11.540620 14.0000 28.0855
512 1 Si 14 21.044660 15.613780 15.613780 14.0000 28.0855
513 1 Si 14 22.402380 11.540620 11.540620 14.0000 28.0855
514 1 Si 14 23.760100 12.898340 15.613780 14.0000 28.0855
515 1 Si 14 26.475540 12.898340 12.898340 14.0000 28.0855
516 1 Si 14 23.760100 15.613780 12.898340 14.0000 28.0855
517 1 Si 14 22.402380 14.256060 14.256060 14.0000 28.0855
518 1 Si 14 25.117820 11.540620 14.256060 14.0000 28.0855
519 1 Si 14 25.117820 14.256060 11.540620 14.0000 28.0855
520 1 Si 14 26.475540 15.613780 15.613780 14.0000 28.0855
521 1 Si 14 0.678860 16.971500 11.540620 14.0000 28.0855
522 1 Si 14 2.036580 18.329220 15.613780 14.0000 28.0855
523 1 Si 14 4.752020 18.329220 12.898340 14.0000 28.0855
524 1 Si 14 2.036580 21.044660 12.898340 14.0000 28.0855
525 1 Si 14 0.678860 19.686940 14.256060 14.0000 28.0855
526 1 Si 14 3.394300 16.971500 14.256060 14.0000 28.0855
527 1 Si 14 3.394300 19.686940 11.540620 14.0000 28.0855
528 1 Si 14 4.752020 21.044660 15.613780 14.0000 28.0855
529 1 Si 14 6.109740 16.971500 11.540620 14.0000 28.0855
530 1 Si 14 7.467460 18.329220 15.613780 14.0000 28.0855
531 1 Si 14 10.182900 18.329220 12.898340 14.0000 28.0855
532 1 Si 14 7.467460 21.044660 12.898340 14.0000 28.0855
533 1 Si 14 6.109740 19.686940 14.256060 14.0000 28.0855
534 1 Si 14 8.825180 16.971500 14.256060 14.0000 28.0855
535 1 Si 14 8.825180 19.686940 11.540620 14.0000 28.0855
536 1 Si 14 10.182900 21.044660 15.613780 14.0000 28.0855
537 1 Si 14 11.540620 16.971500 11.540620 14.0000 28.0855
538 1 Si 14 12.898340 18.329220 15.613780 14.0000 28.0855
539 1 Si 14 15.613780 18.329220 12.898340 14.0000 28.0855
540 1 Si 14 12.898340 21.044660 12.898340 14.0000 28.0855
541 1 Si 14 11.540620 19.686940 14.256060 14.0000 28.0855
542 1 Si 14 14.256060 16.971500 14.256060 14.0000 28.0855
543 1 Si 14 14.256060 19.686940 11.540620 14.0000 28.0855
544 1 Si 14 15.613780 21.044660 15.613780 14.0000 28.0855
545 1 Si 14 16.971500 16.971500 11.540620 14.0000 28.0855
546 1 Si 14 18.329220 18.329220 15.613780 14.0000 28.0855
547 1 Si 14 21.044660 18.329220 12.898340 14.0000 28.0855
548 1 Si 14 18.329220 21.044660 12.898340 14.0000 28.0855
549 1 Si 14 16.971500 19.686940 14.256060 14.0000 28.0855
550 1 Si 14 19.686940 16.971500 14.256060 14.0000 28.0855
551 1 Si 14 19.686940 19.686940 11.540620 14.0000 28.0855
552 1 Si 14 21.044660 21.044660 15.613780 14.0000 28.0855
553 1 Si 14 22.402380 16.971500 11.540620 14.0000 28.0855
554 1 Si 14 23.760100 18.329220 15.613780 14.0000 28.0855
555 1 Si 14 26.475540 18.329220 12.898340 14.0000 28.0855
556 1 Si 14 23.760100 21.044660 12.898340 14.0000 28.0855
557 1 Si 14 22.402380 19.686940 14.256060 14.0000 28.0855
558 1 Si 14 25.117820 16.971500 14.256060 14.0000 28.0855
559 1 Si 14 25.117820 19.686940 11.540620 14.0000 28.0855
560 1 Si 14 26.475540 21.044660 15.613780 14.0000 28.0855
561 1 Si 14 0.678860 22.402380 11.540620 14.0000 28.0855
562 1 Si 14 2.036580 23.760100 15.613780 14.0000 28.0855
563 1 Si 14 4.752020 23.760100 12.898340 14.0000 28.0855
564 1 Si 14 2.036580 26.475540 12.898340 14.0000 28.0855
565 1 Si 14 0.678860 25.117820 14.256060 14.0000 28.0855
566 1 Si 14 3.394300 22.402380 14.256060 14.0000 28.0855
567 1 Si 14 3.394300 25.117820 11.540620 14.0000 28.0855
568 1 Si 14 4.752020 26.475540 15.613780 14.0000 28.0855
569 1 Si 14 6.109740 22.402380 11.540620 14.0000 28.0855
570 1 Si 14 7.467460 23.760100 15.613780 14.0000 28.0855
571 1 Si 14 10.182900 23.760100 12.898340 14.0000 28.0855
572 1 Si 14 7.467460 26.475540 12.898340 14.0000 28.0855
573 1 Si 14 6.109740 25.117820 14.256060 14.0000 28.0855
574 1 Si 14 8.825180 22.402380 14.256060 14.0000 28.0855
575 1 Si 14 8.825180 25.117820 11.540620 14.0000 28.0855
576 1 Si 14 10.182900 26.475540 15.613780 14.0000 28.0855
577 1 Si 14 11.540620 22.402380 11.540620 14.0000 28.0855
578 1 Si 14 12.898340 23.760100 15.613780 14.0000 28.0855
579 1 Si 14 15.613780 23.760100 12.898340 14.0000 28.0855
580 1 Si 14 12.898340 26.475540 12.898340 14.0000 28.0855
581 1 Si 14 11.540620 25.117820 14.256060 14.0000 28.0855
582 1 Si 14 14.256060 22.402380 14.256060 14.0000 28.0855
583 1 Si 14 14.256060 25.117820 11.540620 14.0000 28.0855
584 1 Si 14 15.613780 26.475540 15.613780 14.0000 28.0855
585 1 Si 14 16.971500 22.402380 11.540620 14.0000 28.0855
586 1 Si 14 18.329220 23.760100 15.613780 14.0000 28.0855
587 1 Si 14 21.044660 23.760100 12.898340 14.0000 28.0855
588 1 Si 14 18.329220 26.475540 12.898340 14.0000 28.0855
589 1 Si 14 16.971500 25.117820 14.256060 14.0000 28.0855
590 1 Si 14 19.686940 22.402380 14.256060 14.0000 28.0855
591 1 Si 14 19.686940 25.117820 11.540620 14.0000 28.0855
592 1 Si 14 21.044660 26.475540 15.613780 14.0000 28.0855
593 1 Si 14 22.402380 22.402380 11.540620 14.0000 28.0855
594 1 Si 14 23.760100 23.760100 15.613780 14.0000 28.0855
595 1 Si 14 26.475540 23.760100 12.898340 14.0000 28.0855
596 1 Si 14 23.760100 26.475540 12.898340 14.0000 28.0855
597 1 Si 14 22.402380 25.117820 14.256060 14.0000 28.0855
598 1 Si 14 25.117820 22.402380 14.256060 14.0000 28.0855
599 1 Si 14 25.117820 25.117820 11.540620 14.0000 28.0855
600 1 Si 14 26.475540 26.475540 15.613780 14.0000 28.0855
601 1 Si 14 0.678860 0.678860 16.971500 14.0000 28.0855
602 1 Si 14 2.036580 2.036580 21.044660 14.0000 28.0855
603 1 Si 14 4.752020 2.036580 18.329220 14.0000 28.0855
604 1 Si 14 2.036580 4.752020 18.329220 14.0000 28.0855
605 1 Si 14 0.678860 3.394300 19.686940 14.0000 28.0855
606 1 Si 14 3.394300 0.678860 19.686940 14.0000 28.0855
607 1 Si 14 3.394300 3.394300 16.971500 14.0000 28.0855
608 1 Si 14 4.752020 4.752020 21.044660 14.0000 28.0855
609 1 Si 14 6.109740 0.678860 16.971500 14.0000 28.0855
610 1 Si 14 7.467460 2.036580 21.044660 14.0000 28.0855
611 1 Si 14 10.182900 2.036580 18.329220 14.0000 28.0855
612 1 Si 14 7.467460 4.752020 18.329220 14.0000 28.0855
613 1 Si 14 6.109740 3.394300 19.686940 14.0000 28.0855
614 1 Si 14 8.825180 0.678860 19.686940 14.0000 28.0855
615 1 Si 14 8.825180 3.394300 16.971500 14.0000 28.0855
616 1 Si 14 10.182900 4.752020 21.044660 14.0000 28.0855
617 1 Si 14 11.540620 0.678860 16.971500 14.0000 28.0855
618 1 Si 14 12.898340 2.036580 21.044660 14.0000 28.0855
619 1 Si 14 15.613780 2.036580 18.329220 14.0000 28.0855
620 1 Si 14 12.898340 4.752020 18.329220 14.0000 28.0855
621 1 Si 14 11.540620 3.394300 19.686940 14.0000 28.0855
622 1 Si 14 14.256060 0.678860 19.686940 14.0000 28.0855
623 1 Si 14 14.256060 3.394300 16.971500 14.0000 28.0855
624 1 Si 14 15.613780 4.752020 21.044660 14.0000 28.0855
625 1 Si 14 16.971500 0.678860 16.971500 14.0000 28.0855
626 1 Si 14 18.329220 2.036580 21.044660 14.0000 28.0855
627 1 Si 14 21.044660 2.036580 18.329220 14.0000 28.0855
628 1 Si 14 18.329220 4.752020 18.329220 14.0000 28.0855
629 1 Si 14 16.971500 3.394300 19.686940 14.0000 28.0855
630 1 Si 14 19.686940 0.678860 19.686940 14.0000 28.0855
631 1 Si 14 19.686940 3.394300 16.971500 14.0000 28.0855
632 1 Si 14 21.044660 4.752020 21.044660 14.0000 28.0855
633 1 Si 14 22.402380 0.678860 16.971500 14.0000 28.0855
634 1 Si 14 23.760100 2.036580 21.044660 14.0000 28.0855
635 1 Si 14 26.475540 2.036580 18.329220 14.0000 28.0855
636 1 Si 14 23.760100 4.752020 18.329220 14.0000 28.0855
637 1 Si 14 22.402380 3.394300 19.686940 14.0000 28.0855
638 1 Si 14 25.117820 0.678860 19.686940 14.0000 28.0855
639 1 Si 14 25.117820 3.394300 16.971500 14.0000 28.0855
640 1 Si 14 26.475540 4.752020 21.044660 14.0000 28.0855
641 1 Si 14 0.678860 6.109740 16.971500 14.0000 28.0855
642 1 Si 14 2.036580 7.467460 21.044660 14.0000 28.0855
643 1 Si 14 4.752020 7.467460 18.329220 14.0000 28.0855
644 1 Si 14 2.036580 10.182900 18.329220 14.0000 28.0855
645 1 Si 14 0.678860 8.825180 19.686940 14.0000 28.0855
646 1 Si 14 3.394300 6.109740 19.686940 14.0000 28.0855
647 1 Si 14 3.394300 8.825180 16.971500 14.0000 28.0855
648 1 Si 14 4.752020 10.182900 21.044660 14.0000 28.0855
649 1 Si 14 6.109740 6.109740 16.971500 14.0000 28.0855
650 1 Si 14 7.467460 7.467460 21.044660 14.0000 28.0855
651 1 Si 14 10.182900 7.467460 18.329220 14.0000 28.0855
652 1 Si 14 7.467460 10.182900 18.329220 14.0000 28.0855
653 1 Si 14 6.109740 8.825180 19.686940 14.0000 28.0855
654 1 Si 14 8.825180 6.109740 19.686940 14.0000 28.0855
655 1 Si 14 8.825180 8.825180 16.971500 14.0000 28.0855
656 1 Si 14 10.182900 10.182900 21.044660 14.0000 28.0855
657 1 Si 14 11.540620 6.109740 16.971500 14.0000 28.0855
658 1 Si 14 12.898340 7.467460 21.044660 14.0000 28.0855
659 1 Si 14 15.613780 7.467460 18.329220 14.0000 28.0855
660 1 Si 14 12.898340 10.182900 18.329220 14.0000 28.0855
661 1 Si 14 11.540620 8.825180 19.686940 14.0000 28.0855
662 1 Si 14 14.256060 6.109740 19.686940 14.0000 28.0855
663 1 Si 14 14.256060 8.825180 16.971500 14.0000 28.0855
664 1 Si 14 15.613780 10.182900 21.044660 14.0000 28.0855
665 1 Si 14 16.971500 6.109740 16.971500 14.0000 28.0855
666 1 Si 14 18.329220 7.467460 21.044660 14.0000 28.0855
667 1 Si 14 21.044660 7.467460 18.329220 14.0000 28.0855
668 1 Si 14 18.329220 10.182900 18.329220 14.0000 28.0855
669 1 Si 14 16.971500 8.825180 19.686940 14.0000 28.0855
670 1 Si 14 19.686940 6.109740 19.686940 14.0000 28.0855
671 1 Si 14 19.686940 8.825180 16.971500 14.0000 28.0855
672 1 Si 14 21.044660 10.182900 21.044660 14.0000 28.0855
673 1 Si 14 22.402380 6.109740 16.971500 14.0000 28.0855
674 1 Si 14 23.760100 7.467460 21.044660 14.0000 28.0855
675 1 Si 14 26.475540 7.467460 18.329220 14.0000 28.0855
676 1 Si 14 23.760100 10.182900 18.329220 14.0000 28.0855
677 1 Si 14 22.402380 8.825180 19.686940 14.0000 28.0855
678 1 Si 14 25.117820 6.109740 19.686940 14.0000 28.0855
679 1 Si 14 25.117820 8.825180 16.971500 14.0000 28.0855
680 1 Si 14 26.475540 10.182900 21.044660 14.0000 28.0855
681 1 Si 14 0.678860 11.540620 16.971500 14.0000 28.0855
682 1 Si 14 2.036580 12.898340 21.044660 14.0000 28.0855
683 1 Si 14 4.752020 12.898340 18.329220 14.0000 28.0855
684 1 Si 14 2.036580 15.613780 18.329220 14.0000 28.0855
685 1 Si 14 0.678860 14.256060 19.686940 14.0000 28.0855
686 1 Si 14 3.394300 11.540620 19.686940 14.0000 28.0855
687 1 Si 14 3.394300 14.256060 16.971500 14.0000 28.0855
688 1 Si 14 4.752020 15.613780 21.044660 14.0000 28.0855
689 1 Si 14 6.109740 11.540620 16.971500 14.0000 28.0855
690 1 Si 14 7.467460 12.898340 21.044660 14.0000 28.0855
691 1 Si 14 10.182900 12.898340 18.329220 14.0000 28.0855
692 1 Si 14 7.467460 15.613780 18.329220 14.0000 28.0855
693 1 Si 14 6.109740 14.256060 19.686940 14.0000 28.0855
694 1 Si 14 8.825180 11.540620 19.686940 14.0000 28.0855
695 1 Si 14 8.825180 14.256060 16.971500 14.0000 28.0855
696 1 Si 14 10.182900 15.613780 21.044660 14.0000 28.0855
697 1 Si 14 11.540620 11.540620 16.971500 14.0000 28.0855
698 1 Si 14 12.898340 12.898340 21.044660 14.0000 28.0855
699 1 Si 14 15.613780 12.898340 18.329220 14.0000 28.0855
700 1 Si 14 12.898340 15.613780 18.329220 14.0000 28.0855
701 1 Si 14 11.540620 14.256060 19.686940 14.0000 28.0855
702 1 Si 14 14.256060 11.540620 19.686940 14.0000 28.0855
703 1 Si 14 14.256060 14.256060 16.971500 14.0000 28.0855
704 1 Si 14 15.613780 15.613780 21.044660 14.0000 28.0855
705 1 Si 14 16.971500 11.540620 16.971500 14.0000 28.0855
706 1 Si 14 18.329220 12.898340 21.044660 14.0000 28.0855
707 1 Si 14 21.044660 12.898340 18.329220 14.0000 28.0855
708 1 Si 14 18.329220 15.613780 18.329220 14.0000 28.0855
709 1 Si 14 16.971500 14.256060 19.686940 14.0000 28.0855
710 1 Si 14 19.686940 11.540620 19.686940 14.0000 28.0855
711 1 Si 14 19.686940 14.256060 16.971500 14.0000 28.0855
712 1 Si 14 21.044660 15.613780 21.044660 14.0000 28.0855
713 1 Si 14 22.402380 11.540620 16.971500 14.0000 28.0855
714 1 Si 14 23.760100 12.898340 21.044660 14.0000 28.0855
715 1 Si 14 26.475540 12.898340 18.329220 14.0000 28.0855
716 1 Si 14 23.760100 15.613780 18.329220 14.0000 28.0855
717 1 Si 14 22.402380 14.256060 19.686940 14.0000 28.0855
718 1 Si 14 25.117820 11.540620 19.686940 14.0000 28.0855
719 1 Si 14 25.117820 14.256060 16.971500 14.0000 28.0855
720 1 Si 14 26.475540 15.613780 21.044660 14.0000 28.0855
721 1 Si 14 0.678860 16.971500 16.971500 14.0000 28.0855
722 1 Si 14 2.036580 18.329220 21.044660 14.0000 28.0855
723 1 Si 14 4.752020 18.329220 18.329220 14.0000 28.0855
724 1 Si 14 2.036580 21.044660 18.329220 14.0000 28.0855
725 1 Si 14 0.678860 19.686940 19.686940 14.0000 28.0855
726 1 Si 14 3.394300 16.971500 19.686940 14.0000 28.0855
727 1 Si 14 3.394300 19.686940 16.971500 14.0000 28.0855
728 1 Si 14 4.752020 21.044660 21.044660 14.0000 28.0855
729 1 Si 14 6.109740 16.971500 16.971500 14.0000 28.0855
730 1 Si 14 7.467460 18.329220 21.044660 14.0000 28.0855
731 1 Si 14 10.182900 18.329220 18.329220 14.0000 28.0855
732 1 Si 14 7.467460 21.044660 18.329220 14.0000 28.0855
733 1 Si 14 6.109740 19.686940 19.686940 14.0000 28.0855
734 1 Si 14 8.825180 16.971500 19.686940 14.0000 28.0855
735 1 Si 14 8.825180 19.686940 16.971500 14.0000 28.0855
736 1 Si 14 10.182900 21.044660 21.044660 14.0000 28.0855
737 1 Si 14 11.540620 16.971500 16.971500 14.0000 28.0855
738 1 Si 14 12.898340 18.329220 21.044660 14.0000 28.0855
739 1 Si 14 15.613780 18.329220 18.329220 14.0000 28.0855
740 1 Si 14 12.898340 21.044660 18.329220 14.0000 28.0855
741 1 Si 14 11.540620 19.686940 19.686940 14.0000 28.0855
742 1 Si 14 14.256060 16.971500 19.686940 14.0000 28.0855
743 1 Si 14 14.256060 19.686940 16.971500 14.0000 28.0855
744 1 Si 14 15.613780 21.044660 21.044660 14.0000 28.0855
745 1 Si 14 16.971500 16.971500 16.971500 14.0000 28.0855
746 1 Si 14 18.329220 18.329220 21.044660 14.0000 28.0855
747 1 Si 14 21.044660 18.329220 18.329220 14.0000 28.0855
748 1 Si 14 18.329220 21.044660 18.329220 14.0000 28.0855
749 1 Si 14 16.971500 19.686940 19.686940 14.0000 28.0855
750 1 Si 14 19.686940 16.971500 19.686940 14.0000 28.0855
751 1 Si 14 19.686940 19.686940 16.971500 14.0000 28.0855
752 1 Si 14 21.044660 21.044660 21.044660 14.0000 28.0855
753 1 Si 14 22.402380 16.971500 16.971500 14.0000 28.0855
754 1 Si 14 23.760100 18.329220 21.044660 14.0000 28.0855
755 1 Si 14 26.475540 18.329220 18.329220 14.0000 28.0855
756 1 Si 14 23.760100 21.044660 18.329220 14.0000 28.0855
757 1 Si 14 22.402380 19.686940 19.686940 14.0000 28.0855
758 1 Si 14 25.117820 16.971500 19.686940 14.0000 28.0855
759 1 Si 14 25.117820 19.686940 16.971500 14.0000 28.0855
760 1 Si 14 26.475540 21.044660 21.044660 14.0000 28.0855
761 1 Si 14 0.678860 22.402380 16.971500 14.0000 28.0855
762 1 Si 14 2.036580 23.760100 21.044660 14.0000 28.0855
763 1 Si 14 4.752020 23.760100 18.329220 14.0000 28.0855
764 1 Si 14 2.036580 26.475540 18.329220 14.0000 28.0855
765 1 Si 14 0.678860 25.117820 19.686940 14.0000 28.0855
766 1 Si 14 3.394300 22.402380 19.686940 14.0000 28.0855
767 1 Si 14 3.394300 25.117820 16.971500 14.0000 28.0855
768 1 Si 14 4.752020 26.475540 21.044660 14.0000 28.0855
769 1 Si 14 6.109740 22.402380 16.971500 14.0000 28.0855
770 1 Si 14 7.467460 23.760100 21.044660 14.0000 28.0855
771 1 Si 14 10.182900 23.760100 18.329220 14.0000 28.0855
772 1 Si 14 7.467460 26.475540 18.329220 14.0000 28.0855
773 1 Si 14 6.109740 25.117820 19.686940 14.0000 28.0855
774 1 Si 14 8.825180 22.402380 19.686940 14.0000 28.0855
775 1 Si 14 8.825180 25.117820 16.971500 14.0000 28.0855
776 1 Si 14 10.182900 26.475540 21.044660 14.0000 28.0855
777 1 Si 14 11.540620 22.402380 16.971500 14.0000 28.0855
778 1 Si 14 12.898340 23.760100 21.044660 14.0000 28.0855
779 1 Si 14 15.613780 23.760100 18.329220 14.0000 28.0855
780 1 Si 14 12.898340 26.475540 18.329220 14.0000 28.0855
781 1 Si 14 11.540620 25.117820 19.686940 14.0000 28.0855
782 1 Si 14 14.256060 22.402380 19.686940 14.0000 28.0855
783 1 Si 14 14.256060 25.117820 16.971500 14.0000 28.0855
784 1 Si 14 15.613780 26.475540 21.044660 14.0000 28.0855
785 1 Si 14 16.971500 22.402380 16.971500 14.0000 28.0855
786 1 Si 14 18.329220 23.760100 21.044660 14.0000 28.0855
787 1 Si 14 21.044660 23.760100 18.329220 14.0000 28.0855
788 1 Si 14 18.329220 26.475540 18.329220 14.0000 28.0855
789 1 Si 14 16.971500 25.117820 19.686940 14.0000 28.0855
790 1 Si 14 19.686940 22.402380 19.686940 14.0000 28.0855
791 1 Si 14 19.686940 25.117820 16.971500 14.0000 28.0855
792 1 Si 14 21.044660 26.475540 21.044660 14.0000 28.0855
793 1 Si 14 22.402380 22.402380 16.971500 14.0000 28.0855
794 1 Si 14 23.760100 23.760100 21.044660 14.0000 28.0855
795 1 Si 14 26.475540 23.760100 18.329220 14.0000 28.0855
796 1 Si 14 23.760100 26.475540 18.329220 14.0000 28.0855
797 1 Si 14 22.402380 25.117820 19.686940 14.0000 28.0855
798 1 Si 14 25.117820 22.402380 19.686940 14.0000 28.0855
799 1 Si 14 25.117820 25.117820 16.971500 14.0000 28.0855
800 1 Si 14 26.475540 26.475540 21.044660 14.0000 28.0855
801 1 Si 14 0.678860 0.678860 22.402380 14.0000 28.0855
802 1 Si 14 2.036580 2.036580 26.475540 14.0000 28.0855
803 1 Si 14 4.752020 2.036580 23.760100 14.0000 28.0855
804 1 Si 14 2.036580 4.752020 23.760100 14.0000 28.0855
805 1 Si 14 0.678860 3.394300 25.117820 14.0000 28.0855
806 1 Si 14 3.394300 0.678860 25.117820 14.0000 28.0855
807 1 Si 14 3.394300 3.394300 22.402380 14.0000 28.0855
808 1 Si 14 4.752020 4.752020 26.475540 14.0000 28.0855
809 1 Si 14 6.109740 0.678860 22.402380 14.0000 28.0855
810 1 Si 14 7.467460 2.036580 26.475540 14.0000 28.0855
811 1 Si 14 10.182900 2.036580 23.760100 14.0000 28.0855
812 1 Si 14 7.467460 4.752020 23.760100 14.0000 28.0855
813 1 Si 14 6.109740 3.394300 25.117820 14.0000 28.0855
814 1 Si 14 8.825180 0.678860 25.117820 14.0000 28.0855
815 1 Si 14 8.825180 3.394300 22.402380 14.0000 28.0855
816 1 Si 14 10.182900 4.752020 26.475540 14.0000 28.0855
817 1 Si 14 11.540620 0.678860 22.402380 14.0000 28.0855
818 1 Si 14 12.898340 2.036580 26.475540 14.0000 28.0855
819 1 Si 14 15.613780 2.036580 23.760100 14.0000 28.0855
820 1 Si 14 12.898340 4.752020 23.760100 14.0000 28.0855
821 1 Si 14 11.540620 3.394300 25.117820 14.0000 28.0855
822 1 Si 14 14.256060 0.678860 25.117820 14.0000 28.0855
823 1 Si 14 14.256060 3.394300 22.402380 14.0000 28.0855
824 1 Si 14 15.613780 4.752020 26.475540 14.0000 28.0855
825 1 Si 14 16.971500 0.678860 22.402380 14.0000 28.0855
826 1 Si 14 18.329220 2.036580 26.475540 14.0000 28.0855
827 1 Si 14 21.044660 2.036580 23.760100 14.0000 28.0855
828 1 Si 14 18.329220 4.752020 23.760100 14.0000 28.0855
829 1 Si 14 16.971500 3.394300 25.117820 14.0000 28.0855
830 1 Si 14 19.686940 0.678860 25.117820 14.0000 28.0855
831 1 Si 14 19.686940 3.394300 22.402380 14.0000 28.0855
832 1 Si 14 21.044660 4.752020 26.475540 14.0000 28.0855
833 1 Si 14 22.402380 0.678860 22.402380 14.0000 28.0855
834 1 Si 14 23.760100 2.036580 26.475540 14.0000 28.0855
835 1 Si 14 26.475540 2.036580 23.760100 14.0000 28.0855
836 1 Si 14 23.760100 4.752020 23.760100 14.0000 28.0855
837 1 Si 14 22.402380 3.394300 25.117820 14.0000 28.0855
838 1 Si 14 25.117820 0.678860 25.117820 14.0000 28.0855
839 1 Si 14 25.117820 3.394300 22.402380 14.0000 28.0855
840 1 Si 14 26.475540 4.752020 26.475540 14.0000 28.0855
841 1 Si 14 0.678860 6.109740 22.402380 14.0000 28.0855
842 1 Si 14 2.036580 7.467460 26.475540 14.0000 28.0855
843 1 Si 14 4.752020 7.467460 23.760100 14.0000 28.0855
844 1 Si 14 2.036580 10.182900 23.760100 14.0000 28.0855
845 1 Si 14 0.678860 8.825180 25.117820 14.0000 28.0855
846 1 Si 14 3.394300 6.109740 25.117820 14.0000 28.0855
847 1 Si 14 3.394300 8.825180 22.402380 14.0000 28.0855
848 1 Si 14 4.752020 10.182900 26.475540 14.0000 28.0855
849 1 Si 14 6.109740 6.109740 22.402380 14.0000 28.0855
850 1 Si 14 7.467460 7.467460 26.475540 14.0000 28.0855
851 1 Si 14 10.182900 7.467460 23.760100 14.0000 28.0855
852 1 Si 14 7.467460 10.182900 23.760100 14.0000 28.0855
853 1 Si 14 6.109740 8.825180 25.117820 14.0000 28.0855
854 1 Si 14 8.825180 6.109740 25.117820 14.0000 28.0855
855 1 Si 14 8.825180 8.825180 22.402380 14.0000 28.0855
856 1 Si 14 10.182900 10.182900 26.475540 14.0000 28.0855
857 1 Si 14 11.540620 6.109740 22.402380 14.0000 28.0855
858 1 Si 14 12.898340 7.467460 26.475540 14.0000 28.0855
859 1 Si 14 15.613780 7.467460 23.760100 14.0000 28.0855
860 1 Si 14 12.898340 10.182900 23.760100 14.0000 28.0855
861 1 Si 14 11.540620 8.825180 25.117820 14.0000 28.0855
862 1 Si 14 14.256060 6.109740 25.117820 14.0000 28.0855
863 1 Si 14 14.256060 8.825180 22.402380 14.0000 28.0855
864 1 Si 14 15.613780 10.182900 26.475540 14.0000 28.0855
865 1 Si 14 16.971500 6.109740 22.402380 14.0000 28.0855
866 1 Si 14 18.329220 7.467460 26.475540 14.0000 28.0855
867 1 Si 14 21.044660 7.467460 23.760100 14.0000 28.0855
868 1 Si 14 18.329220 10.182900 23.760100 14.0000 28.0855
869 1 Si 14 16.971500 8.825180 25.117820 14.0000 28.0855
870 1 Si 14 19.686940 6.109740 25.117820 14.0000 28.0855
871 1 Si 14 19.686940 8.825180 22.402380 14.0000 28.0855
872 1 Si 14 21.044660 10.182900 26.475540 14.0000 28.0855
873 1 Si 14 22.402380 6.109740 22.402380 14.0000 28.0855
874 1 Si 14 23.760100 7.467460 26.475540 14.0000 28.0855
875 1 Si 14 26.475540 7.467460 23.760100 14.0000 28.0855
876 1 Si 14 23.760100 10.182900 23.760100 14.0000 28.0855
877 1 Si 14 22.402380 8.825180 25.117820 14.0000 28.0855
878 1 Si 14 25.117820 6.109740 25.117820 14.0000 28.0855
879 1 Si 14 25.117820 8.825180 22.402380 14.0000 28.0855
880 1 Si 14 26.475540 10.182900 26.475540 14.0000 28.0855
881 1 Si 14 0.678860 11.540620 22.402380 14.0000 28.0855
882 1 Si 14 2.036580 12.898340 26.475540 14.0000 28.0855
883 1 Si 14 4.752020 12.898340 23.760100 14.0000 28.0855
884 1 Si 14 2.036580 15.613780 23.760100 14.0000 28.0855
885 1 Si 14 0.678860 14.256060 25.117820 14.0000 28.0855
886 1 Si 14 3.394300 11.540620 25.117820 14.0000 28.0855
887 1 Si 14 3.394300 14.256060 22.402380 14.0000 28.0855
888 1 Si 14 4.752020 15.613780 26.475540 14.0000 28.0855
889 1 Si 14 6.109740 11.540620 22.402380 14.0000 28.0855
890 1 Si 14 7.467460 12.898340 26.475540 14.0000 28.0855
891 1 Si 14 10.182900 12.898340 23.760100 14.0000 28.0855
892 1 Si 14 7.467460 15.613780 23.760100 14.0000 28.0855
893 1 Si 14 6.109740 14.256060 25.117820 14.0000 28.0855
894 1 Si 14 8.825180 11.540620 25.117820 14.0000 28.0855
895 1 Si 14 8.825180 14.256060 22.402380 14.0000 28.0855
896 1 Si 14 10.182900 15.613780 26.475540 14.0000 28.0855
897 1 Si 14 11.540620 11.540620 22.402380 14.0000 28.0855
898 1 Si 14 12.898340 12.898340 26.475540 14.0000 28.0855
899 1 Si 14 15.613780 12.898340 23.760100 14.0000 28.0855
900 1 Si 14 12.898340 15.613780 23.760100 14.0000 28.0855
901 1 Si 14 11.540620 14.256060 25.117820 14.0000 28.0855
902 1 Si 14 14.256060 11.540620 25.117820 14.0000 28.0855
903 1 Si 14 14.256060 14.256060 22.402380 14.0000 28.0855
904 1 Si 14 15.613780 15.613780 26.475540 14.0000 28.0855
905 1 Si 14 16.971500 11.540620 22.402380 14.0000 28.0855
906 1 Si 14 18.329220 12.898340 26.475540 14.0000 28.0855
907 1 Si 14 21.044660 12.898340 23.760100 14.0000 28.0855
908 1 Si 14 18.329220 15.613780 23.760100 14.0000 28.0855
909 1 Si 14 16.971500 14.256060 25.117820 14.0000 28.0855
910 1 Si 14 19.686940 11.540620 25.117820 14.0000 28.0855
911 1 Si 14 19.686940 14.256060 22.402380 14.0000 28.0855
912 1 Si 14 21.044660 15.613780 26.475540 14.0000 28.0855
913 1 Si 14 22.402380 11.540620 22.402380 14.0000 28.0855
914 1 Si 14 23.760100 12.898340 26.475540 14.0000 28.0855
915 1 Si 14 26.475540 12.898340 23.760100 14.0000 28.0855
916 1 Si 14 23.760100 15.613780 23.760100 14.0000 28.0855
917 1 Si 14 22.402380 14.256060 25.117820 14.0000 28.0855
918 1 Si 14 25.117820 11.540620 25.117820 14.0000 28.0855
919 1 Si 14 25.117820 14.256060 22.402380 14.0000 28.0855
920 1 Si 14 26.475540 15.613780 26.475540 14.0000 28.0855
921 1 Si 14 0.678860 16.971500 22.402380 14.0000 28.0855
922 1 Si 14 2.036580 18.329220 26.475540 14.0000 28.0855
923 1 Si 14 4.752020 18.329220 23.760100 14.0000 28.0855
924 1 Si 14 2.036580 21.044660 23.760100 14.0000 28.0855
925 1 Si 14 0.678860 19.686940 25.117820 14.0000 28.0855
926 1 Si 14 3.394300 16.971500 25.117820 14.0000 28.0855
927 1 Si 14 3.394300 19.686940 22.402380 14.0000 28.0855
928 1 Si 14 4.752020 21.044660 26.475540 14.0000 28.0855
929 1 Si 14 6.109740 16.971500 22.402380 14.0000 28.0855
930 1 Si 14 7.467460 18.329220 26.475540 14.0000 28.0855
931 1 Si 14 10.182900 18.329220 23.760100 14.0000 28.0855
932 1 Si 14 7.467460 21.044660 23.760100 14.0000 28.0855
933 1 Si 14 6.109740 19.686940 25.117820 14.0000 28.0855
934 1 Si 14 8.825180 16.971500 25.117820 14.0000 28.0855
935 1 Si 14 8.825180 19.686940 22.402380 14.0000 28.0855
936 1 Si 14 10.182900 21.044660 26.475540 14.0000 28.0855
937 1 Si 14 11.540620 16.971500 22.402380 14.0000 28.0855
938 1 Si 14 12.898340 18.329220 26.475540 14.0000 28.0855
939 1 Si 14 15.613780 18.329220 23.760100 14.0000 28.0855
940 1 Si 14 12.898340 21.044660 23.760100 14.0000 28.0855
941 1 Si 14 11.540620 19.686940 25.117820 14.0000 28.0855
942 1 Si 14 14.256060 16.971500 25.117820 14.0000 28.0855
943 1 Si 14 14.256060 19.686940 22.402380 14.0000 28.0855
944 1 Si 14 15.613780 21.044660 26.475540 14.0000 28.0855
945 1 Si 14 16.971500 16.971500 22.402380 14.0000 28.0855
946 1 Si 14 18.329220 18.329220 26.475540 14.0000 28.0855
947 1 Si 14 21.044660 18.329220 23.760100 14.0000 28.0855
948 1 Si 14 18.329220 21.044660 23.760100 14.0000 28.0855
949 1 Si 14 16.971500 19.686940 25.117820 14.0000 28.0855
950 1 Si 14 19.686940 16.971500 25.117820 14.0000 28.0855
951 1 Si 14 19.686940 19.686940 22.402380 14.0000 28.0855
952 1 Si 14 21.044660 21.044660 26.475540 14.0000 28.0855
953 1 Si 14 22.402380 16.971500 22.402380 14.0000 28.0855
954 1 Si 14 23.760100 18.329220 26.475540 14.0000 28.0855
955 1 Si 14 26.475540 18.329220 23.760100 14.0000 28.0855
956 1 Si 14 23.760100 21.044660 23.760100 14.0000 28.0855
957 1 Si 14 22.402380 19.686940 25.117820 14.0000 28.0855
958 1 Si 14 25.117820 16.971500 25.117820 14.0000 28.0855
959 1 Si 14 25.117820 19.686940 22.402380 14.0000 28.0855
960 1 Si 14 26.475540 21.044660 26.475540 14.0000 28.0855
961 1 Si 14 0.678860 22.402380 22.402380 14.0000 28.0855
962 1 Si 14 2.036580 23.760100 26.475540 14.0000 28.0855
963 1 Si 14 4.752020 23.760100 23.760100 14.0000 28.0855
964 1 Si 14 2.036580 26.475540 23.760100 14.0000 28.0855
965 1 Si 14 0.678860 25.117820 25.117820 14.0000 28.0855
966 1 Si 14 3.394300 22.402380 25.117820 14.0000 28.0855
967 1 Si 14 3.394300 25.117820 22.402380 14.0000 28.0855
968 1 Si 14 4.752020 26.475540 26.475540 14.0000 28.0855
969 1 Si 14 6.109740 22.402380 22.402380 14.0000 28.0855
970 1 Si 14 7.467460 23.760100 26.475540 14.0000 28.0855
971 1 Si 14 10.182900 23.760100 23.760100 14.0000 28.0855
972 1 Si 14 7.467460 26.475540 23.760100 14.0000 28.0855
973 1 Si 14 6.109740 25.117820 25.117820 14.0000 28.0855
974 1 Si 14 8.825180 22.402380 25.117820 14.0000 28.0855
975 1 Si 14 8.825180 25.117820 22.402380 14.0000 28.0855
976 1 Si 14 10.182900 26.475540 26.475540 14.0000 28.0855
977 1 Si 14 11.540620 22.402380 22.402380 14.0000 28.0855
978 1 Si 14 12.898340 23.760100 26.475540 14.0000 28.0855
979 1 Si 14 15.613780 23.760100 23.760100 14.0000 28.0855
980 1 Si 14 12.898340 26.475540 23.760100 14.0000 28.0855
981 1 Si 14 11.540620 25.117820 25.117820 14.0000 28.0855
982 1 Si 14 14.256060 22.402380 25.117820 14.0000 28.0855
983 1 Si 14 14.256060 25.117820 22.402380 14.0000 28.0855
984 1 Si 14 15.613780 26.475540 26.475540 14.0000 28.0855
985 1 Si 14 16.971500 22.402380 22.402380 14.0000 28.0855
986 1 Si 14 18.329220 23.760100 26.475540 14.0000 28.0855
987 1 Si 14 21.044660 23.760100 23.760100 14.0000 28.0855
988 1 Si 14 18.329220 26.475540 23.760100 14.0000 28.0855
989 1 Si 14 16.971500 25.117820 25.117820 14.0000 28.0855
990 1 Si 14 19.686940 22.402380 25.117820 14.0000 28.0855
991 1 Si 14 19.686940 25.117820 22.402380 14.0000 28.0855
992 1 Si 14 21.044660 26.475540 26.475540 14.0000 28.0855
993 1 Si 14 22.402380 22.402380 22.402380 14.0000 28.0855
994 1 Si 14 23.760100 23.760100 26.475540 14.0000 28.0855
995 1 Si 14 26.475540 23.760100 23.760100 14.0000 28.0855
996 1 Si 14 23.760100 26.475540 23.760100 14.0000 28.0855
997 1 Si 14 22.402380 25.117820 25.117820 14.0000 28.0855
998 1 Si 14 25.117820 22.402380 25.117820 14.0000 28.0855
999 1 Si 14 25.117820 25.117820 22.402380 14.0000 28.0855
1000 1 Si 14 26.475540 26.475540 26.475540 14.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 3.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 200 0
--------------------------------------------------------
Mixing method: PULAY_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 225.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -180 179 Points: 360
PW_GRID| Bounds 2 -180 179 Points: 360
PW_GRID| Bounds 3 -180 179 Points: 360
PW_GRID| Volume element (a.u.^3) 0.2896E-02 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 972000.0 972000 972000
PW_GRID| G-Rays 2700.0 2700 2700
PW_GRID| Real Space Points 972000.0 1036800 907200
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 75.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1341E-01 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 209952.0 210384 209736
PW_GRID| G-Rays 972.0 974 971
PW_GRID| Real Space Points 209952.0 233280 186624
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 25.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.7819E-01 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 36000.0 36240 35880
PW_GRID| G-Rays 300.0 302 299
PW_GRID| Real Space Points 36000.0 43200 28800
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 8.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.3620 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7776.0 7920 7704
PW_GRID| G-Rays 108.0 110 107
PW_GRID| Real Space Points 7776.0 10368 5184
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -180 179 Points: 360
RS_GRID| Bounds 2 -180 179 Points: 360
RS_GRID| Bounds 3 -180 179 Points: 360
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 24
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 168.0 168 168
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 138.0 138 138
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 138.0 138 138
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.0 124 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 106.0 106 106
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 106.0 106 106
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** L-BFGS ***
*******************************************************************************
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 20022.607469
CELL| Vector a [angstrom]: 27.154 0.000 0.000 |a| = 27.154400
CELL| Vector b [angstrom]: 0.000 27.154 0.000 |b| = 27.154400
CELL| Vector c [angstrom]: 0.000 0.000 27.154 |c| = 27.154400
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
Number of electrons: 14000
Number of occupied orbitals: 7000
Number of molecular orbitals: 7200
Number of orbital functions: 27000
Number of independent orbital functions: 27000
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 14.00
Total number of electrons 14.00
Multiplicity not specified
S 2.00 2.00 2.00
P 6.00 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.908885 -288.112283743557
2 0.517428 -288.144457790269
3 0.171670E-01 -288.162595838768
4 0.700309E-02 -288.162732180550
5 0.142730E-04 -288.162747919362
6 0.144861E-05 -288.162747919809
7 0.788548E-06 -288.162747919811
Energy components [Hartree] Total Energy :: -288.162747919811
Band Energy :: -162.680163117682
Kinetic Energy :: 288.692615373316
Potential Energy :: -576.855363293126
Virial (-V/T) :: 1.998164596442
Core Energy :: -400.361855694736
XC Energy :: -19.569691217149
Coulomb Energy :: 131.768798992074
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -65.155274 -1772.965175
2 0 2.000 -5.080417 -138.245176
3 0 2.000 -0.399810 -10.879393
1 1 6.000 -3.519072 -95.758825
2 1 2.000 -0.147363 -4.009963
Total Electron Density at R=0: 1699.740940
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
14000 14000.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 102.1 92.79465057 -289654.8704138485 -2.90E+05
2 Pulay/Diag. 0.40E+00 110.4 4.76623500 -289402.2568263772 2.53E+02
3 Pulay/Diag. 0.40E+00 106.2 5.31490110 -289391.4952064183 1.08E+01
4 Pulay/Diag. 0.40E+00 106.4 0.56472451 -289400.1144500290 -8.62E+00
5 Pulay/Diag. 0.40E+00 106.0 0.11067325 -289381.8399750103 1.83E+01
6 Pulay/Diag. 0.40E+00 106.0 0.22039285 -289380.7595556540 1.08E+00
7 Pulay/Diag. 0.40E+00 108.8 0.09867966 -289377.3560915367 3.40E+00
8 Pulay/Diag. 0.40E+00 109.0 0.06954742 -289378.6614147153 -1.31E+00
9 Pulay/Diag. 0.40E+00 108.7 0.04261907 -289377.7731290030 8.88E-01
10 Pulay/Diag. 0.40E+00 106.2 0.02635994 -289378.3423365000 -5.69E-01
11 Pulay/Diag. 0.40E+00 108.9 0.01641884 -289377.9824613435 3.60E-01
12 Pulay/Diag. 0.40E+00 108.8 0.01027263 -289378.2068300421 -2.24E-01
13 Pulay/Diag. 0.40E+00 106.2 0.00642765 -289378.0661781677 1.41E-01
14 Pulay/Diag. 0.40E+00 108.7 0.00404641 -289378.1514388835 -8.53E-02
15 Pulay/Diag. 0.40E+00 108.8 0.00256100 -289378.1021326430 4.93E-02
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