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146-2_2_67752 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_67752

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

15.706

UC volume (Å³)

382.024

avg. TD₁₀

731

Lattice Parameters

7.291

95.406

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_67752_bgbmin.cif
# energy = 0.635928
#FD = 15.71 T-atoms/1000 Angstroms^3

_cell_length_a           7.2908
_cell_length_b           7.2908
_cell_length_c           7.2908
_cell_angle_alpha        95.4063
_cell_angle_beta         95.4063
_cell_angle_gamma        95.4063
_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 0.25947 0.27294 0.01783
O O_11_1 0.05050 0.28512 0.05043
O O_12_1 0.30652 0.45468 0.17432
O O_12_2 0.81627 0.31521 0.31510
Si Si2 0.60963 0.35723 0.35722
O O_22_1 0.56950 0.57390 0.33703

_iza_sc_Energy_eV_TO2 = 0.635928

_iza_sc_FrameworkDensity = 15.705818

_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 7.290799284 1.665154045 0.259471407 0.272941116 0.017826348 0.609626413 0.357230162 0.357221349 0.050500550 0.285119310 0.050434193 0.306521630 0.454680587 0.174323441 0.816268484 0.315211427 0.315096357 0.569500233 0.573900170 0.337030427 0.635928277
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 17 1
# 0 34 1
# 1 17 1