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164_3_114687 Dupes Run TOTOPOL

Structure Data

Name

164_3_114687

Type Code

ATO

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

20.216

UC volume (Å³)

1780.728

avg. TD₁₀

895

Lattice Parameters

20.527

4.880

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
6.19	5.26	1.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_114687_bgbmin.cif
# energy = 0.013622
#FD = 20.22 T-atoms/1000 Angstroms^3

_cell_length_a           20.5267
_cell_length_b           20.5267
_cell_length_c           4.8801
_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 0.25525 0.05133 0.26892
O O_11_1 0.24363 0.00000 1.00000
O O_11_2 0.19388 0.00000 0.50000
O O_11_3 0.24465 0.12232 0.18830
O O_12_1 0.33876 0.08126 0.39350
Si Si2 0.42492 0.13749 0.48689
O O_22_1 0.44658 0.22329 0.42822
O O_23_1 0.48091 0.11978 0.31094
O O_23_2 0.43569 0.12731 0.81020
Si Si3 0.47322 0.08993 0.00000
O O_33_1 0.41921 0.00000 1.00000
O O_33_2 0.55565 0.11129 -0.11654

_iza_sc_Energy_eV_TO2 = 0.013622

_iza_sc_FrameworkDensity = 20.216264

_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

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}

#MMJT_TO_anneal_parms 29 20.526732455 4.880129194 0.255254217 0.051334385 0.268920589 0.424917474 0.137494564 0.486893106 0.473216303 0.089928147 0.000000158 0.243625513 0.193881630 0.122324448 0.188304887 0.338758262 0.081258473 0.393503381 0.223288203 0.428216361 0.480909517 0.119781411 0.310939898 0.435685536 0.127307721 0.810197723 0.419210561 0.111294511 -0.116541426 0.013621778
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 48 0
# 0 0 1
# 1 48 1
# 1 0 2
# 1 1 2
# 2 18 2
# 2 45 2