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158_3_3689488 Dupes Run TOTOPOL

Structure Data

Name

158_3_3689488

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.433

UC volume (Å³)

1032.535

avg. TD₁₀

870

Lattice Parameters

15.386

5.036

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500
VS T1	3.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
4.96	4.53	1.62

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_158_3_3689488_bgbmin.cif
# energy = 0.017075
#FD = 17.43 T-atoms/1000 Angstroms^3

_cell_length_a           15.3862
_cell_length_b           15.3862
_cell_length_c           5.0363
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 c 1'
_symmetry_Int_Tables_number 158

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10896 0.33306 0.00000
O O_11_1 0.19307 0.33317 0.19309
O O_12_1 0.09837 0.43166 0.05440
O O_13_1 0.23439 0.23423 0.55342
Si Si2 0.44248 0.00045 0.00146
O O_22_1 0.52641 0.00055 0.19519
O O_23_1 0.43179 0.33271 0.55380
Si Si3 0.33302 0.22380 0.49806
O O_33_1 0.33297 0.19351 0.19021

_iza_sc_Energy_eV_TO2 = 0.017075

_iza_sc_FrameworkDensity = 17.432903

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 28 15.386221609 5.036260643 0.108955413 0.333063780 0.442480526 0.000449420 0.001463528 0.333017374 0.223803057 0.498060568 0.193065193 0.333169767 0.193091665 0.098366149 0.431657677 0.054402562 0.234388355 0.234234091 0.553424541 0.526410059 0.000546282 0.195189284 0.431794248 0.332707428 0.553797260 0.332965446 0.193505171 0.190212930 0.017075158
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 15 0
# 0 1 1
# 0 16 2
# 1 17 1
# 1 20 2
# 2 19 2