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176_3_2661293 Dupes Run TOTOPOL

Structure Data

Name

176_3_2661293

Type Code

VFI

Spacegroup

176

P 63/m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

15.512

UC volume (Å³)

2320.846

avg. TD₁₀

670

Lattice Parameters

18.054

8.222

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 20 31 44 61 82 108 139 174 209 246 287 333 382
VS T1	4.6_{2}.6.6_{3}.6_{2}.6_{3}
CS T2	1 4 10 18 30 44 60 80 106 135 168 207 248 286 330 382
VS T2	4.6_{3}.4.6_{3}.6.6_{4}

Topological Spheres data

D_i	D_f	D_sf
11.69	11.23	1.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_176_3_2661293_bgbmin.cif
# energy = 0.023920
#FD = 15.51 T-atoms/1000 Angstroms^3

_cell_length_a           18.0536
_cell_length_b           18.0536
_cell_length_c           8.2222
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41347 0.41642 0.05409
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.40356 0.41313 0.25000
O O_12_1 0.08614 0.42200 0.00999
O O_13_1 0.42174 0.08674 0.03041
Si Si2 0.16920 0.51213 0.06625
O O_22_1 0.15435 0.53454 0.25000
O O_23_1 0.58848 0.40741 0.05496
O O_23_2 0.50326 0.24912 -0.06177
Si Si3 0.50286 0.18147 0.06795
O O_33_1 0.49338 0.21016 0.25000

_iza_sc_Energy_eV_TO2 = 0.023920

_iza_sc_FrameworkDensity = 15.511625

_iza_sc_avgTD10 = 668.667

loop_
_iza_sc_CoordinationSequence
1 4 10 18 30 44 60 80 106 135 168 207 248 286 330 382 
1 4 11 20 31 44 61 82 108 139 174 209 246 287 333 382 
1 4 11 20 31 44 61 82 108 139 174 209 246 287 333 382

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{3}.6.6_{4}
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 29 18.053615698 8.222164743 0.413473342 0.416415548 0.054093287 0.169195790 0.512132927 0.066245567 0.502864777 0.181467317 0.067949290 0.403564662 0.413126083 0.086142511 0.421997436 0.009989831 0.421743404 0.086738361 0.030413509 0.154350123 0.534537068 0.588478297 0.407405225 0.054961031 0.503256649 0.249117244 -0.061772953 0.493377611 0.210155186 0.023920448
# Graph Descriptor
# 176
# 3
# 0 0 0 
# 8
# 0 10 0
# 0 15 0
# 0 11 1
# 0 13 2
# 1 15 1
# 1 12 2
# 1 13 2
# 2 15 2