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164_4_32162291 Dupes Run TOTOPOL

Structure Data

Name

164_4_32162291

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

23.507

UC volume (Å³)

2041.914

avg. TD₁₀

818

Lattice Parameters

21.135

5.279

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470
VS T1	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
4.63	3.36	1.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_32162291_bgbmin.cif
# energy = 0.293057
#FD = 23.51 T-atoms/1000 Angstroms^3

_cell_length_a           21.1348
_cell_length_b           21.1348
_cell_length_c           5.2785
_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 0.19401 0.02799 0.24887
O O_11_1 0.14185 0.00000 1.00000
O O_11_2 0.14286 0.00000 0.50000
O O_11_3 0.23838 0.11919 0.24866
O O_12_1 0.24157 -0.01502 0.24380
Si Si2 0.32509 0.00000 0.76400
O O_22_1 0.36115 0.00000 0.50000
O O_22_2 0.37092 0.00000 1.00000
O O_23_1 0.36309 0.08559 1.15586
Si Si3 0.43708 0.14459 0.99999
O O_33_1 0.42989 0.21494 0.96470
O O_34_1 0.45557 0.12456 0.71352
O O_34_2 0.50137 0.16262 0.20788
Si Si4 0.51810 0.18378 0.51004
O O_44_1 0.59509 0.19017 0.58155
O O_44_2 0.52648 0.26324 0.55435

_iza_sc_Energy_eV_TO2 = 0.293057

_iza_sc_FrameworkDensity = 23.507263

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 38 21.134780502 5.278530734 0.194007856 0.027990248 0.248868265 0.325089838 0.000000251 0.763998790 0.437083136 0.144585541 0.999991642 0.518100498 0.183781633 0.510035395 0.141847247 0.142864641 0.119191912 0.248663880 0.241572661 -0.015021458 0.243803252 0.361145729 0.370922792 0.363087187 0.085588966 1.155857274 0.214943142 0.964697389 0.455566518 0.124559607 0.713521182 0.501370164 0.162617631 0.207879987 0.190170040 0.581547885 0.263241097 0.554351091 0.293056951
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 19 0
# 0 48 0
# 0 19 1
# 1 19 1
# 1 20 1
# 1 20 2
# 2 48 2
# 2 0 3
# 2 1 3
# 3 45 3
# 3 48 3