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167-2_1_1325 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1325

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

1.08

FD (T/1000 Å³)

20.515

UC volume (Å³)

584.933

avg. TD₁₀

1005

Lattice Parameters

12.624

118.733

Topological Data

CS and VS

CS T1	1 4 10 21 40 65 93 126 168 213 263 323 382 444 516 597
VS T1	4.6.4.6.6.10_{26}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_1325_bgbmin.cif
# energy = 1.076135
#FD = 20.52 T-atoms/1000 Angstroms^3

_cell_length_a           12.6245
_cell_length_b           12.6245
_cell_length_c           12.6245
_cell_angle_alpha        118.7329
_cell_angle_beta         118.7329
_cell_angle_gamma        118.7329
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 1.00041 0.90081 0.33490
O O_11_1 0.81642 0.68358 0.25000
O O_11_2 1.03974 0.46026 0.25000
O O_11_3 0.93852 0.28989 0.28987

_iza_sc_Energy_eV_TO2 = 1.076135

_iza_sc_FrameworkDensity = 20.515022

_iza_sc_avgTD10 = 1004.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 65 93 126 168 213 263 323 382 444 516 597

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{26}

#MMJT_TO_anneal_parms 10 12.624474413 2.072279449 1.000413508 0.900809276 0.334896409 0.683578935 0.460259451 0.938516386 0.289886522 0.289869424 1.076134575
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 47 0
# 0 65 0