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166_5_45226998 Dupes Run TOTOPOL

Structure Data

Name

166_5_45226998

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

21.476

UC volume (Å³)

8381.444

avg. TD₁₀

895

Lattice Parameters

20.865

22.230

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515
VS T1	4.6_{2}.6.6_{2}.6.6_{3}

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 1.014

data_166_5_45226998_bgbmin.cif
# energy = 0.426345
#FD = 21.48 T-atoms/1000 Angstroms^3

_cell_length_a           20.8651
_cell_length_b           20.8651
_cell_length_c           22.2304
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38120 0.45731 0.04281
O O_11_1 0.40536 0.40536 0.00000
O O_11_2 0.45946 0.54054 0.06131
O O_12_1 0.47551 0.33329 0.00331
O O_13_1 0.31237 0.41122 0.09670
Si Si2 0.43763 0.29311 0.06568
O O_22_1 0.44192 0.22096 0.07222
O O_24_1 0.35062 0.27079 0.07240
O O_25_1 0.49266 0.34884 0.11573
Si Si3 0.39523 0.46044 0.16666
O O_33_1 0.33333 0.48225 0.16667
O O_33_2 0.47203 0.52797 0.18247
O O_35_1 0.40431 0.38786 0.15588
Si Si4 0.26627 0.20809 0.05424
O O_44_1 0.23909 0.23909 0.00000
O O_44_2 0.26254 0.13127 0.03514
O O_45_1 0.21338 0.19514 0.10934
Si Si5 0.19303 0.23773 0.15870
O O_55_1 0.12146 0.24291 0.13750

_iza_sc_Energy_eV_TO2 = 0.426345

_iza_sc_FrameworkDensity = 21.476095

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

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

#MMJT_TO_anneal_parms 48 20.865077377 22.230363610 0.381202190 0.457306618 0.042811589 0.437625066 0.293110441 0.065675643 0.395229443 0.460439980 0.166664501 0.266272506 0.208092236 0.054235138 0.193034783 0.237725728 0.158699079 0.405355414 0.540542224 0.061311459 0.475506741 0.333291667 0.003313451 0.312365759 0.411219727 0.096696987 0.220959809 0.072224881 0.350622782 0.270794861 0.072396389 0.492656307 0.348839809 0.115728379 0.482246344 0.527973615 0.182472343 0.404307248 0.387862923 0.155881639 0.239092789 0.131270537 0.035141578 0.213381294 0.195144612 0.109338578 0.242914943 0.137503627 0.426344558
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 37 1
# 1 0 3
# 1 20 4
# 2 20 2
# 2 34 2
# 2 20 4
# 3 7 3
# 3 37 3
# 3 0 4
# 4 35 4