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166-2_2_27941 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_27941

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

18.655

UC volume (Å³)

1286.558

avg. TD₁₀

895

Lattice Parameters

12.500

112.783

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
6.53	5.38	2.23

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_27941_bgbmin.cif
# energy = 0.027898
#FD = 18.65 T-atoms/1000 Angstroms^3

_cell_length_a           12.4997
_cell_length_b           12.4997
_cell_length_c           12.4997
_cell_angle_alpha        112.7834
_cell_angle_beta         112.7834
_cell_angle_gamma        112.7834
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.63307 0.33430 0.18031
O O_11_1 0.69549 0.50000 0.30451
O O_11_2 0.61357 0.24086 0.24086
O O_12_1 0.75040 0.34904 0.14948
O O_12_2 0.47311 0.24859 0.02724
Si Si2 0.83418 0.68015 0.13087
O O_22_1 0.80600 0.19400 0.00000
O O_22_2 0.73733 0.73733 0.10798

_iza_sc_Energy_eV_TO2 = 0.027898

_iza_sc_FrameworkDensity = 18.654590

_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

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 20 12.499658667 1.968441251 0.633073243 0.334302564 0.180308646 0.834181080 0.680150327 0.130865815 0.304506432 0.613565251 0.240860979 0.750397739 0.349039068 0.149478356 0.473111453 0.248590201 0.027240503 0.194000949 0.737326476 0.107983022 0.027897558
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 6
# 0 29 0
# 0 85 0
# 0 29 1
# 0 34 1
# 1 47 1
# 1 79 1