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68-2_2_291752 Dupes Run TOTOPOL

Structure Data

Name

68-2_2_291752

Type Code

n/a

Spacegroup

C c c e

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

26.415

UC volume (Å³)

1211.409

avg. TD₁₀

978

Lattice Parameters

15.207

15.803

5.041

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_291752_bgbmin.cif
# energy = 0.959377
#FD = 26.42 T-atoms/1000 Angstroms^3

_cell_length_a           15.2069
_cell_length_b           15.8034
_cell_length_c           5.0408
_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 0.10592 0.00002 0.16269
O O_11_1 0.00000 0.01035 0.25000
O O_11_2 0.15556 0.04202 -0.08307
O O_12_1 0.38223 -0.09036 0.48461
Si Si2 0.18360 0.16771 0.38126
O O_22_1 0.13091 0.25000 0.25000
O O_22_2 0.24583 0.16681 0.64078

_iza_sc_Energy_eV_TO2 = 0.959377

_iza_sc_FrameworkDensity = 26.415312

_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 15.206872561 15.803446280 5.040835567 0.105921558 0.000023900 0.162694295 0.183603644 0.167709486 0.381255549 0.010353651 0.155564265 0.042019741 -0.083066255 0.382231679 -0.090360128 0.484610293 0.130910453 0.245826939 0.166813702 0.640781911 0.959376995
# Graph Descriptor
# 68-2
# 2
# 0 0 
# 5
# 0 4 0
# 0 19 0
# 0 20 1
# 1 8 1
# 1 25 1