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131_5_42624504 Dupes Run TOTOPOL

Structure Data

Name

131_5_42624504

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

16.141

UC volume (Å³)

2973.714

avg. TD₁₀

690

Lattice Parameters

16.927

10.379

90.000

Topological Data

CS and VS

CS T1	1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378
VS T1	4.4.4.4.12.16_{2}
CS T2	1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393
VS T2	4.6.4.6.6.12

Topological Spheres data

D_i	D_f	D_sf
7.48	6.19	2.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_5_42624504_bgbmin.cif
# energy = 0.083230
#FD = 16.14 T-atoms/1000 Angstroms^3

_cell_length_a           16.9266
_cell_length_b           16.9266
_cell_length_c           10.3791
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32813 0.09245 0.23456
O O_11_1 0.33649 0.00000 0.19686
O O_12_1 0.23304 0.11733 0.23802
O O_13_1 0.37400 0.14537 0.12803
O O_14_1 0.10778 0.36780 0.12584
Si Si2 0.21029 0.21029 0.25000
O O_25_1 0.24330 0.25449 0.12540
Si Si3 0.40472 0.19087 0.00000
O O_33_1 0.50000 0.19103 0.00000
O O_35_1 0.37304 0.28361 0.00000
Si Si4 0.15009 0.40547 0.00000
O O_44_1 0.13564 0.50000 0.00000
O O_45_1 0.24656 0.38753 0.00000
Si Si5 0.27779 0.29661 0.00000

_iza_sc_Energy_eV_TO2 = 0.083230

_iza_sc_FrameworkDensity = 16.141406

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.4.4.4.12.16_{2}
4.6.4.6.6.12
4.6.4.6.6.12
4.4.4.4.12.16_{2}

#MMJT_TO_anneal_parms 32 16.926623345 10.379088451 0.328130890 0.092446009 0.234559934 0.210293456 0.404718812 0.190866898 0.150086906 0.405473108 0.277794283 0.296606706 0.336486428 0.196858751 0.233037362 0.117325162 0.238021957 0.373998221 0.145368721 0.128027982 0.107781648 0.367803202 0.125835439 0.243298530 0.254494894 0.125398283 0.191031737 0.373043115 0.283605870 0.135636327 0.246561639 0.387529569 0.083229966
# Graph Descriptor
# 131
# 5
# 0 9 14 14 14 
# 9
# 0 23 0
# 0 0 1
# 0 0 2
# 0 9 3
# 1 0 4
# 2 6 2
# 2 0 4
# 3 8 3
# 3 0 4