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178_2_12228010 Dupes Run TOTOPOL

Structure Data

Name

178_2_12228010

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

26.374

UC volume (Å³)

909.996

avg. TD₁₀

1270

Lattice Parameters

6.404

25.624

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813
VS T1	4.5_{2}.5.8.5.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_178_2_12228010_bgbmin.cif
# energy = 0.852362
#FD = 26.37 T-atoms/1000 Angstroms^3

_cell_length_a           6.4037
_cell_length_b           6.4037
_cell_length_c           25.6240
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.53957 0.25704 0.97262
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 0.66663 0.33326 0.25000
O O_12_1 0.46709 0.17936 0.32292
O O_12_2 0.28822 0.05316 0.18338
Si Si2 0.18754 0.09373 0.30651
O O_22_1 0.16296 0.00000 0.50000
O O_22_2 0.16499 0.08250 0.08333

_iza_sc_Energy_eV_TO2 = 0.852362

_iza_sc_FrameworkDensity = 26.373801

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 18 6.403689418 25.624026108 0.539567433 0.257044117 0.972624760 0.187543799 0.093728898 0.306509699 0.499995280 0.333255582 0.467086680 0.179362354 0.322923192 0.288219162 0.053158691 0.183382536 0.162964593 0.082496969 0.852361511
# Graph Descriptor
# 178
# 2
# 0 0 
# 6
# 0 23 0
# 0 29 0
# 0 9 1
# 0 20 1
# 1 24 1
# 1 30 1