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151_2_3207158 Dupes Run TOTOPOL

Structure Data

Name

151_2_3207158

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

31.888

UC volume (Å³)

376.319

avg. TD₁₀

1332

Lattice Parameters

8.528

5.974

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 40 69 114 169 228 297 378 461 550 663 784 887
VS T1	4.6.4.14_{12}.6.6

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_151_2_3207158_bgbmin.cif
# energy = 0.783941
#FD = 31.89 T-atoms/1000 Angstroms^3

_cell_length_a           8.5285
_cell_length_b           8.5285
_cell_length_c           5.9742
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24966 0.43563 0.41283
O O_11_1 0.44128 0.55872 0.33333
O O_11_2 0.17218 0.34437 0.16667
O O_11_3 0.39443 0.78887 0.16667
O O_12_1 0.29210 0.29210 0.58335
Si Si2 0.43563 0.24965 0.75387
O O_22_1 0.55871 0.44129 0.83333
O O_22_2 0.78891 0.39446 1.00000
O O_22_3 0.34436 0.17218 1.00000

_iza_sc_Energy_eV_TO2 = 0.783941

_iza_sc_FrameworkDensity = 31.887784

_iza_sc_avgTD10 = 1331.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 114 169 228 297 378 461 550 663 784 887 
1 4 10 21 40 69 114 169 228 297 378 461 550 663 784 887

loop_
_iza_sc_VertexSymbols
4.6.4.14_{12}.6.6
4.6.4.14_{12}.6.6

#MMJT_TO_anneal_parms 17 8.528495248 5.974223347 0.249658051 0.435634131 0.412830753 0.435629366 0.249648498 0.753869340 0.558716032 0.344365543 0.788868327 0.292097124 0.292100571 0.583345777 0.441292345 0.394457394 0.172178425 0.783941215
# Graph Descriptor
# 151
# 2
# 0 0 
# 7
# 0 17 0
# 0 19 0
# 0 27 0
# 0 0 1
# 1 18 1
# 1 22 1
# 1 25 1