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146-2_2_64246 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_64246

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

15.009

UC volume (Å³)

399.773

avg. TD₁₀

731

Lattice Parameters

7.372

92.248

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_64246_bgbmin.cif
# energy = 0.569761
#FD = 15.01 T-atoms/1000 Angstroms^3

_cell_length_a           7.3725
_cell_length_b           7.3725
_cell_length_c           7.3725
_cell_angle_alpha        92.2478
_cell_angle_beta         92.2478
_cell_angle_gamma        92.2478
_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 0.95290 0.89766 0.67468
O O_11_1 0.73906 0.95353 0.69392
O O_12_1 0.95332 0.82628 0.11675
O O_12_2 0.99995 0.94050 0.46870
Si Si2 0.25970 1.00000 0.00000
O O_22_1 0.97534 0.21193 0.21109

_iza_sc_Energy_eV_TO2 = 0.569761

_iza_sc_FrameworkDensity = 15.008541

_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 7.372495571 1.610028041 0.952901032 0.897657839 0.674676541 0.259697749 0.999999786 0.000001909 0.739058992 0.953528655 0.693922102 0.953317217 0.826283326 0.116749613 0.999946845 0.940500953 0.468703973 0.975336627 0.211931210 0.211086212 0.569761296
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 8 1
# 0 35 1
# 1 20 1