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68-2_2_291729 Dupes Run TOTOPOL

Structure Data

Name

68-2_2_291729

Type Code

n/a

Spacegroup

C c c e

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

26.614

UC volume (Å³)

1202.389

avg. TD₁₀

978

Lattice Parameters

15.095

15.824

5.034

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603
VS T1	4.6.4.6.6.12_{52}

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 1.011

data_68-2_2_291729_bgbmin.cif
# energy = 0.957428
#FD = 26.61 T-atoms/1000 Angstroms^3

_cell_length_a           15.0947
_cell_length_b           15.8243
_cell_length_c           5.0338
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c c e'
_symmetry_Int_Tables_number 68
_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 0.10713 0.00000 0.33452
O O_11_1 0.00000 0.00840 0.25000
O O_11_2 0.15705 -0.04266 0.07880
O O_12_1 0.11952 -0.08895 0.51873
Si Si2 0.18325 0.16853 0.11910
O O_22_1 0.12826 0.25000 0.25000
O O_22_2 0.25729 0.16892 0.35235

_iza_sc_Energy_eV_TO2 = 0.957428

_iza_sc_FrameworkDensity = 26.613553

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603 
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{52}
4.6.4.6.6.12_{52}

#MMJT_TO_anneal_parms 20 15.094704728 15.824257272 5.033837239 0.107132688 0.000000732 0.334524656 0.183252519 0.168532312 0.119099083 0.008395930 0.157054868 -0.042661602 0.078801431 0.119517848 -0.088951116 0.518730486 0.128255123 0.257290720 0.168924695 0.352347177 0.957427769
# Graph Descriptor
# 68-2
# 2
# 0 0 
# 5
# 0 4 0
# 0 19 0
# 0 19 1
# 1 8 1
# 1 25 1