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62_3_1551804 Dupes Run TOTOPOL

Structure Data

Name

62_3_1551804

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

26.272

UC volume (Å³)

913.538

avg. TD₁₀

988

Lattice Parameters

25.522

7.864

4.552

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 12 25 42 65 93 124 162 205 254 307 366 430 495 569
VS T2	6.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T3	1 4 11 24 43 64 91 126 164 205 254 307 362 426 499 568
VS T3	4.6_{2}.6.6_{2}.6.6_{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_1551804_bgbmin.cif
# energy = 0.188531
#FD = 26.27 T-atoms/1000 Angstroms^3

_cell_length_a           25.5222
_cell_length_b           7.8635
_cell_length_c           4.5519
_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 0.28251 0.05501 0.00000
O O_11_1 0.26890 -0.06127 0.28654
O O_11_2 0.29740 0.25000 0.09318
O O_12_1 0.32857 -0.02849 -0.21431
Si Si2 0.38290 0.06242 0.67652
O O_22_1 0.37209 0.25000 0.54156
O O_23_1 0.40735 0.08081 0.99100
O O_23_2 0.42731 -0.04360 0.48249
Si Si3 0.05680 0.05970 0.63390
O O_33_1 0.50000 0.00000 1.00000
O O_33_2 0.07155 0.25000 0.51788

_iza_sc_Energy_eV_TO2 = 0.188531

_iza_sc_FrameworkDensity = 26.271543

_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 25.522175743 7.863483422 4.551902969 0.282513137 0.055009723 0.000000219 0.382899418 0.062422377 0.676515673 0.056803709 0.059696759 0.633904111 0.268899237 -0.061272683 0.286537213 0.297398666 0.093184469 0.328568507 -0.028489439 -0.214311357 0.372093112 0.541560765 0.407347105 0.080810270 0.990997273 0.427306479 -0.043601977 0.482487096 0.071550962 0.517877481 0.188530930
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 3 0
# 0 19 0
# 0 2 1
# 1 19 1
# 1 3 2
# 1 4 2
# 2 10 2
# 2 19 2