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167-2_1_1391 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1391

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

2.84

FD (T/1000 Å³)

30.659

UC volume (Å³)

391.398

avg. TD₁₀

1005

Lattice Parameters

9.458

116.683

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_1391_bgbmin.cif
# energy = 2.842257
#FD = 30.66 T-atoms/1000 Angstroms^3

_cell_length_a           9.4583
_cell_length_b           9.4583
_cell_length_c           9.4583
_cell_angle_alpha        116.6826
_cell_angle_beta         116.6826
_cell_angle_gamma        116.6826
_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 0.85667 0.50610 0.50610
O O_11_1 1.04285 0.45715 0.25000
O O_11_2 1.23740 0.75000 0.26260
O O_11_3 0.72130 0.67792 0.42932

_iza_sc_Energy_eV_TO2 = 2.842257

_iza_sc_FrameworkDensity = 30.659070

_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 9.458317295 2.036495282 0.856672398 0.506099990 0.506099623 0.457145677 0.262602448 0.721297063 0.677918948 0.429322611 2.842257153
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 35 0
# 0 40 0
# 0 71 0