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146-2_2_103566 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_103566

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

20.556

UC volume (Å³)

291.890

avg. TD₁₀

731

Lattice Parameters

6.806

76.225

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420
VS T1	3.9_{3}.4.9_{2}.4.9_{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 1.009

data_146-2_2_103566_bgbmin.cif
# energy = 0.721346
#FD = 20.56 T-atoms/1000 Angstroms^3

_cell_length_a           6.8064
_cell_length_b           6.8064
_cell_length_c           6.8064
_cell_angle_alpha        76.2249
_cell_angle_beta         76.2249
_cell_angle_gamma        76.2249
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_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 0.17545 0.82999 0.17544
O O_11_1 0.99914 0.26377 0.00002
O O_12_1 0.70935 0.13382 0.01557
O O_12_2 0.79120 0.41765 0.19688
Si Si2 0.85633 0.63502 0.03508
O O_22_1 0.80088 0.99733 0.64366

_iza_sc_Energy_eV_TO2 = 0.721346

_iza_sc_FrameworkDensity = 20.556095

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 6.806352017 1.330375432 0.175445160 0.829994525 0.175437419 0.856325975 0.635017233 0.035081095 0.999137718 0.263765462 0.000019391 0.709348946 0.133815057 0.015565107 0.791199329 0.417648593 0.196877233 0.800878669 0.997328362 0.643655471 0.721346444
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 20 0
# 0 12 1
# 0 17 1
# 1 25 1