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167-2_1_1340 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1340

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

27.867

UC volume (Å³)

430.610

avg. TD₁₀

1066

Lattice Parameters

8.159

108.636

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
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_1340_bgbmin.cif
# energy = 0.229555
#FD = 27.87 T-atoms/1000 Angstroms^3

_cell_length_a           8.1594
_cell_length_b           8.1594
_cell_length_c           8.1594
_cell_angle_alpha        108.6364
_cell_angle_beta         108.6364
_cell_angle_gamma        108.6364
_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 0.93222 0.86217 0.27281
O O_11_1 0.85267 0.64733 0.25000
O O_11_2 1.00000 0.50000 0.50000
O O_11_3 1.13004 0.89398 0.25000

_iza_sc_Energy_eV_TO2 = 0.229555

_iza_sc_FrameworkDensity = 27.867183

_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

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

#MMJT_TO_anneal_parms 9 8.159427526 1.896063170 0.932216737 0.862168670 0.272811125 0.647328786 1.130040554 0.893982036 0.250000000 0.229554819
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 50 0
# 0 52 0