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95_2_8550182 Dupes Run TOTOPOL

Structure Data

Name

95_2_8550182

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

27.434

UC volume (Å³)

583.203

avg. TD₁₀

919

Lattice Parameters

5.133

22.137

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540
VS T1	4.4.4.10_{20}.10_{6}.10_{12}

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_95_2_8550182_bgbmin.cif
# energy = 0.325418
#FD = 27.43 T-atoms/1000 Angstroms^3

_cell_length_a           5.1328
_cell_length_b           5.1328
_cell_length_c           22.1366
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39404 0.12079 0.56261
O O_11_1 0.50000 0.00000 0.50000
O O_12_1 0.11821 0.06755 0.68787
O O_12_2 0.43216 0.38403 0.43709
O O_12_3 0.50000 0.00002 0.62477
Si Si2 0.38107 0.10603 0.81259
O O_22_1 0.49999 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 0.325418

_iza_sc_FrameworkDensity = 27.434311

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 19 5.132838833 22.136587282 0.394039724 0.120786383 0.562614960 0.381070476 0.106028214 0.812592437 0.000000040 0.118214288 0.067553105 0.687866512 0.432163046 0.384028702 0.437087945 0.499999601 0.000015083 0.624765177 0.499990472 0.325417912
# Graph Descriptor
# 95
# 2
# 0 0 
# 5
# 0 21 0
# 0 10 1
# 0 12 1
# 0 24 1
# 1 24 1