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164_4_44109872 Dupes Run TOTOPOL

Structure Data

Name

164_4_44109872

Type Code

AFX

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

23.791

UC volume (Å³)

2017.599

avg. TD₁₀

690

Lattice Parameters

10.253

22.161

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397
VS T1	4.4.4.8.6.8
CS T2	1 4 9 17 29 45 64 85 110 141 178 218 256 295 343 400
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_44109872_bgbmin.cif
# energy = 0.269442
#FD = 23.79 T-atoms/1000 Angstroms^3

_cell_length_a           10.2532
_cell_length_b           10.2532
_cell_length_c           22.1608
_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 0.28811 0.00000 0.06199
O O_11_1 0.37279 0.00000 1.00000
O O_11_2 0.21140 0.10570 0.94622
O O_11_3 0.33669 0.16835 0.07270
O O_12_1 0.33743 -0.05405 0.12268
Si Si2 0.38412 0.04134 0.18674
O O_22_1 0.56651 0.13302 0.19030
O O_22_2 0.32388 0.16194 0.18934
O O_23_1 0.39064 0.07088 0.75441
Si Si3 0.35008 0.00000 0.68728
O O_33_1 0.33200 0.16600 0.31147
O O_33_2 0.46606 -0.06788 0.68642
O O_34_1 0.39655 0.07821 0.62157
Si Si4 0.28811 0.00656 0.56147
O O_44_1 0.37163 0.00000 0.50000
O O_44_2 0.32935 0.16467 0.42571
O O_44_3 0.20455 0.10228 0.54914

_iza_sc_Energy_eV_TO2 = 0.269442

_iza_sc_FrameworkDensity = 23.790689

_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 10.253181529 22.160843364 0.288114582 0.000001358 0.061993114 0.384123106 0.041343644 0.186735857 0.350080175 0.000000005 0.687282744 0.288114319 0.006562782 0.561473851 0.372791361 0.105702405 0.946215784 0.168346388 0.072697882 0.337425879 -0.054054575 0.122678985 0.133018612 0.190295136 0.161938145 0.189337005 0.390640501 0.070884915 0.754412399 0.166002126 0.311473828 -0.067881101 0.686419768 0.396552215 0.078208647 0.621572353 0.371625935 0.164674795 0.425708015 0.102276667 0.549136520 0.269442297
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 13
# 0 18 0
# 0 36 0
# 0 48 0
# 0 0 1
# 1 45 1
# 1 48 1
# 1 19 2
# 2 36 2
# 2 45 2
# 2 0 3
# 3 19 3
# 3 36 3
# 3 48 3