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180_2_3176822 Dupes Run TOTOPOL

Structure Data

Name

180_2_3176822

Type Code

n/a

Spacegroup

180

P 62 2 2

Energy (eV/TO₂)

0.36

FD (T/1000 Å³)

30.906

UC volume (Å³)

776.550

avg. TD₁₀

1364

Lattice Parameters

7.665

15.263

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 48 80 130 167 232 299 368 438 547 637 715 821
VS T1	4.5_{2}.5.8.5.12

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_180_2_3176822_bgbmin.cif
# energy = 0.361245
#FD = 30.91 T-atoms/1000 Angstroms^3

_cell_length_a           7.6647
_cell_length_b           7.6647
_cell_length_c           15.2633
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42348 0.13271 0.09000
O O_11_1 0.50000 0.00000 0.13424
O O_11_2 0.30536 0.00000 0.00000
O O_11_3 0.27656 0.13828 0.16667
O O_12_1 0.63950 0.36051 0.08332
Si Si2 0.86727 0.57651 0.07666
O O_22_1 1.00000 0.50000 0.03241
O O_22_2 1.00000 0.69454 0.16667
O O_22_3 0.86171 0.72342 0.00000

_iza_sc_Energy_eV_TO2 = 0.361245

_iza_sc_FrameworkDensity = 30.905587

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 48 80 130 167 232 299 368 438 547 637 715 821 
1 4 11 23 48 80 130 167 232 299 368 438 547 637 715 821

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.12
4.5_{2}.5.8.5.12

#MMJT_TO_anneal_parms 17 7.664735885 15.263327565 0.423480614 0.132713858 0.090003169 0.867265672 0.576514521 0.076662902 0.134241720 0.305362219 0.138280448 0.639495722 0.360506638 0.083321301 0.032410732 0.694542263 0.723418957 0.361245359
# Graph Descriptor
# 180
# 2
# 0 0 
# 7
# 0 8 0
# 0 13 0
# 0 32 0
# 0 0 1
# 1 11 1
# 1 23 1
# 1 27 1