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70-2_2_197429 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_197429

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

14.793

UC volume (Å³)

4326.430

avg. TD₁₀

557

Lattice Parameters

16.021

17.187

15.712

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331
VS T1	4.4.4.12.4.12_{2}

Topological Spheres data

D_i	D_f	D_sf
5.48	4.49	4.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_197429_bgbmin.cif
# energy = 0.122419
#FD = 14.79 T-atoms/1000 Angstroms^3

_cell_length_a           16.0210
_cell_length_b           17.1869
_cell_length_c           15.7124
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12498 0.03109 0.00010
O O_11_1 0.12500 0.12500 0.00086
O O_12_1 0.06414 -0.00169 0.06601
O O_12_2 0.21944 0.00337 0.02613
O O_12_3 -0.09209 -0.00125 1.09551
Si Si2 0.00012 0.03092 0.12885
O O_22_1 0.00138 0.12500 0.12500

_iza_sc_Energy_eV_TO2 = 0.122419

_iza_sc_FrameworkDensity = 14.792764

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 20 16.020958993 17.186939222 15.712439107 0.124984262 0.031093730 0.000097234 0.000115963 0.030921895 0.128849992 0.000858078 0.064137239 -0.001689873 0.066014446 0.219444794 0.003370979 0.026132326 -0.092086338 -0.001248385 1.095510835 0.001382309 0.122418643
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 8 1
# 0 14 1
# 1 12 1