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179_2_11552080 Dupes Run TOTOPOL

Structure Data

Name

179_2_11552080

Type Code

n/a

Spacegroup

179

P 65 2 2

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

29.072

UC volume (Å³)

825.530

avg. TD₁₀

1053

Lattice Parameters

10.420

8.779

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611
VS T1	4.6.6.6_{2}.6_{3}.8_{2}

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_179_2_11552080_bgbmin.cif
# energy = 0.988661
#FD = 29.07 T-atoms/1000 Angstroms^3

_cell_length_a           10.4202
_cell_length_b           10.4202
_cell_length_c           8.7791
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42812 0.13013 0.56687
O O_11_1 0.27262 0.00000 0.50000
O O_12_1 0.44244 0.11363 0.74597
O O_12_2 0.56429 0.12860 0.04639
O O_12_3 0.40147 0.13115 0.23719
Si Si2 0.38537 0.00000 0.88054
O O_22_1 0.26752 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.988661

_iza_sc_FrameworkDensity = 29.072402

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611 
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{2}
4.6.6.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 19 10.420184338 8.779077732 0.428117221 0.130127727 0.566865643 0.385365679 0.000000098 0.880537429 0.272618496 0.442438714 0.113630492 0.745973011 0.564294088 0.128601586 0.046394735 0.401474505 0.131146069 0.237190058 0.267516155 0.988660821
# Graph Descriptor
# 179
# 2
# 0 0 
# 5
# 0 22 0
# 0 0 1
# 0 14 1
# 0 18 1
# 1 23 1