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167-2_1_1329 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1329

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

1.09

FD (T/1000 Å³)

31.166

UC volume (Å³)

385.036

avg. TD₁₀

1307

Lattice Parameters

7.525

103.304

Topological Data

CS and VS

CS T1	1 4 12 27 50 80 120 166 220 280 346 422 502 589 688 793
VS T1	6.10_{2}.6_{2}.6_{2}.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_1329_bgbmin.cif
# energy = 1.089520
#FD = 31.17 T-atoms/1000 Angstroms^3

_cell_length_a           7.5246
_cell_length_b           7.5246
_cell_length_c           7.5246
_cell_angle_alpha        103.3037
_cell_angle_beta         103.3037
_cell_angle_gamma        103.3037
_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 0.79500 0.51064 0.37555
O O_11_1 0.92240 0.57760 0.25000
O O_11_2 1.00000 1.00000 0.50000
O O_11_3 0.69278 0.68337 0.38580

_iza_sc_Energy_eV_TO2 = 1.089520

_iza_sc_FrameworkDensity = 31.166023

_iza_sc_avgTD10 = 1306.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 80 120 166 220 280 346 422 502 589 688 793

loop_
_iza_sc_VertexSymbols
6.10_{2}.6_{2}.6_{2}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 9 7.524589212 1.802989036 0.795000692 0.510637608 0.375547436 0.577598457 0.692781805 0.683371603 0.385799272 1.089519688
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 49 0
# 0 51 0