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164_3_303204 Dupes Run TOTOPOL

Structure Data

Name

164_3_303204

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.502

UC volume (Å³)

837.158

avg. TD₁₀

1066

Lattice Parameters

14.107

4.857

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.59	2.72	1.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_303204_bgbmin.cif
# energy = 0.267582
#FD = 21.50 T-atoms/1000 Angstroms^3

_cell_length_a           14.1072
_cell_length_b           14.1072
_cell_length_c           4.8573
_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 0.54109 0.08219 0.26716
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.47935 0.14951 0.33493
Si Si2 0.41234 0.20617 0.45182
O O_23_1 0.30538 0.15269 0.29699
O O_23_2 0.37153 0.18577 -0.21995
Si Si3 0.26482 0.13241 0.00000
O O_33_1 0.18983 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.267582

_iza_sc_FrameworkDensity = 21.501605

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 16 14.107170057 4.857258103 0.082189660 0.267164775 0.206169037 0.451822970 0.132408061 0.000000062 0.479349485 0.149513919 0.334931616 0.152691950 0.296985085 0.185765907 -0.219949836 0.189831402 0.267581799
# Graph Descriptor
# 164
# 3
# 12 13 13 
# 6
# 0 18 0
# 0 19 0
# 0 0 1
# 1 0 2
# 1 1 2
# 2 15 2