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62_3_1552223 Dupes Run TOTOPOL

Structure Data

Name

62_3_1552223

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

27.319

UC volume (Å³)

878.495

avg. TD₁₀

988

Lattice Parameters

22.489

8.336

4.686

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 64 92 126 164 205 254 307 362 426 494 568
VS T1	4.6_{2}.6.6.6.6
CS T2	1 4 11 24 43 64 91 126 164 205 254 307 362 426 499 568
VS T2	4.6_{2}.6.6_{2}.6.6_{2}
CS T3	1 4 12 25 42 65 93 124 162 205 254 307 366 430 495 569
VS T3	6.6_{2}.6.6_{2}.6_{2}.6_{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 1.011

data_62_3_1552223_bgbmin.cif
# energy = 0.912493
#FD = 27.32 T-atoms/1000 Angstroms^3

_cell_length_a           22.4886
_cell_length_b           8.3365
_cell_length_c           4.6859
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21791 0.05878 0.00062
O O_11_1 0.22396 0.00066 0.32666
O O_11_2 0.21656 0.25000 -0.00563
O O_12_1 0.15750 -0.00789 0.85017
Si Si2 0.08848 0.05018 0.85365
O O_22_1 0.09117 0.25000 0.91622
O O_23_1 0.05745 -0.00281 0.53914
O O_23_2 0.06039 -0.05476 0.12534
Si Si3 0.00000 0.05839 0.67769
O O_33_1 0.50000 0.00000 0.50000
O O_33_2 -0.00111 0.25000 0.63361

_iza_sc_Energy_eV_TO2 = 0.912493

_iza_sc_FrameworkDensity = 27.319402

_iza_sc_avgTD10 = 986.667

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 92 126 164 205 254 307 362 426 494 568 
1 4 11 24 43 64 91 126 164 205 254 307 362 426 499 568 
1 4 12 25 42 65 93 124 162 205 254 307 366 430 495 569

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 30 22.488550503 8.336481396 4.685930021 0.217914185 0.058781966 0.000615391 0.088482900 0.050183541 0.853651976 0.000002566 0.058391473 0.677690537 0.223961844 0.000657906 0.326659456 0.216560166 -0.005633029 0.157499399 -0.007893400 0.850167693 0.091173177 0.916224657 0.057451082 -0.002811293 0.539141405 0.060386444 -0.054764193 0.125343159 -0.001107565 0.633612194 0.912492585
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 3 0
# 0 19 0
# 0 2 1
# 1 19 1
# 1 10 2
# 1 11 2
# 2 11 2
# 2 19 2