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164_4_44725923 Dupes Run TOTOPOL

Structure Data

Name

164_4_44725923

Type Code

AFX

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

23.768

UC volume (Å³)

2019.497

avg. TD₁₀

690

Lattice Parameters

10.252

22.185

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 45 64 85 110 141 178 218 256 295 343 400
VS T1	4.4.4.8.6.8
CS T2	1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397
VS T2	4.4.4.8.6.8

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_164_4_44725923_bgbmin.cif
# energy = 0.287104
#FD = 23.77 T-atoms/1000 Angstroms^3

_cell_length_a           10.2524
_cell_length_b           10.2524
_cell_length_c           22.1851
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28423 0.00000 0.06171
O O_11_1 0.36994 0.00000 1.00000
O O_11_2 0.20194 0.10097 0.94855
O O_11_3 0.33968 0.16984 0.07520
O O_12_1 0.32094 -0.07237 0.12085
Si Si2 0.34999 0.00000 0.81216
O O_22_1 0.33206 0.16603 0.18969
O O_22_2 0.46612 -0.06777 0.81267
O O_23_1 0.32011 -0.07182 0.25468
Si Si3 0.38400 0.04105 0.31347
O O_33_1 0.56641 0.13281 0.31009
O O_33_2 0.32384 0.16192 0.31080
O O_34_1 0.33739 -0.05420 0.37752
Si Si4 0.28816 0.00000 0.43807
O O_44_1 0.37281 0.00000 0.50000
O O_44_2 0.21149 0.10574 0.55374
O O_44_3 0.33669 0.16834 0.42729

_iza_sc_Energy_eV_TO2 = 0.287104

_iza_sc_FrameworkDensity = 23.768389

_iza_sc_avgTD10 = 688.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397 
1 4 9 17 29 45 64 85 110 141 178 218 256 295 343 400 
1 4 9 17 29 45 64 85 110 141 178 218 256 295 343 400 
1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 41 10.252382894 22.185091668 0.284226796 0.000000168 0.061711844 0.349992013 0.000000080 0.812162422 0.384002294 0.041049598 0.313471085 0.288161964 0.000000813 0.438072877 0.369941583 0.100971673 0.948552527 0.169841234 0.075196482 0.320942785 -0.072366799 0.120849560 0.166027983 0.189690837 -0.067768169 0.812666925 0.320111799 -0.071819811 0.254680149 0.132812708 0.310091365 0.161919594 0.310798129 0.337389836 -0.054196210 0.377523164 0.372808560 0.105743998 0.553735429 0.168343507 0.427294399 0.287104367
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 13
# 0 18 0
# 0 36 0
# 0 48 0
# 0 19 1
# 1 36 1
# 1 45 1
# 1 19 2
# 2 45 2
# 2 48 2
# 2 0 3
# 3 19 3
# 3 36 3
# 3 48 3