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177_2_4598630 Dupes Run TOTOPOL

Structure Data

Name

177_2_4598630

Type Code

AFI

Spacegroup

177

P 6 2 2

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

18.462

UC volume (Å³)

1299.999

avg. TD₁₀

829

Lattice Parameters

14.169

7.477

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473
VS T1	4.6_{2}.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
8.15	7.20	1.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_177_2_4598630_bgbmin.cif
# energy = 0.392676
#FD = 18.46 T-atoms/1000 Angstroms^3

_cell_length_a           14.1692
_cell_length_b           14.1692
_cell_length_c           7.4769
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45672 0.33395 0.06950
O O_11_1 0.36865 0.00000 0.00000
O O_11_2 0.57796 0.15592 0.00000
O O_11_3 0.42407 0.21203 0.00000
O O_12_1 0.45982 0.12635 0.71530
Si Si2 0.46229 0.12960 0.50000
O O_22_1 0.38951 0.38951 0.50000
O O_22_2 0.59395 0.40605 0.50000
O O_22_3 0.40355 0.20177 0.50000

_iza_sc_Energy_eV_TO2 = 0.392676

_iza_sc_FrameworkDensity = 18.461577

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473 
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

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

#MMJT_TO_anneal_parms 17 14.169185884 7.476907512 0.456716297 0.333954514 0.069502165 0.462287635 0.129600257 0.499999872 0.368653383 0.155915751 0.212034760 0.459822838 0.126345685 0.715297781 0.389510595 0.406054888 0.201774589 0.392675686
# Graph Descriptor
# 177
# 2
# 0 0 
# 7
# 0 10 0
# 0 22 0
# 0 28 0
# 0 29 1
# 1 13 1
# 1 27 1
# 1 29 1