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68-2_2_291859 Dupes Run TOTOPOL

Structure Data

Name

68-2_2_291859

Type Code

n/a

Spacegroup

C c c e

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

22.469

UC volume (Å³)

1424.157

avg. TD₁₀

978

Lattice Parameters

17.654

17.444

4.625

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_291859_bgbmin.cif
# energy = 0.311992
#FD = 22.47 T-atoms/1000 Angstroms^3

_cell_length_a           17.6536
_cell_length_b           17.4438
_cell_length_c           4.6247
_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 0.08931 0.04861 0.32729
O O_11_1 0.00000 0.05988 0.25000
O O_11_2 0.11377 0.02828 0.00378
O O_12_1 0.37213 0.12311 -0.00257
Si Si2 0.29742 0.15959 0.16886
O O_22_1 0.30616 0.25000 0.25000
O O_22_2 0.27797 0.13341 0.49130

_iza_sc_Energy_eV_TO2 = 0.311992

_iza_sc_FrameworkDensity = 22.469491

_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 17.653601926 17.443779237 4.624692148 0.089309353 0.048609847 0.327292070 0.297416739 0.159585844 0.168858625 0.059884205 0.113770172 0.028279737 0.003784389 0.372126036 0.123109637 -0.002569003 0.306160470 0.277968156 0.133407064 0.491296833 0.311991636
# Graph Descriptor
# 68-2
# 2
# 0 0 
# 5
# 0 4 0
# 0 19 0
# 0 25 1
# 1 8 1
# 1 25 1