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62_3_1532284 Dupes Run TOTOPOL

Structure Data

Name

62_3_1532284

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.82

FD (T/1000 Å³)

31.272

UC volume (Å³)

767.464

avg. TD₁₀

988

Lattice Parameters

24.676

8.143

3.819

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 64 91 126 164 205 254 307 362 426 499 568
VS T1	4.6_{2}.6.6_{2}.6.6_{2}
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 41 64 92 126 164 205 254 307 362 426 494 568
VS T3	4.6_{2}.6.6.6.6

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_62_3_1532284_bgbmin.cif
# energy = 0.820725
#FD = 31.27 T-atoms/1000 Angstroms^3

_cell_length_a           24.6756
_cell_length_b           8.1432
_cell_length_c           3.8194
_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 0.28326 0.07770 1.00000
O O_11_1 0.22980 0.08228 1.25616
O O_11_2 0.28506 0.25000 0.79645
O O_12_1 0.33190 0.06714 1.31235
Si Si2 0.39288 0.07261 0.50972
O O_22_1 0.42260 0.25000 0.40678
O O_23_1 0.41707 0.03668 0.90803
O O_23_2 0.41272 -0.10808 0.38825
Si Si3 0.03799 0.07094 0.65713
O O_33_1 0.50000 0.00000 0.50000
O O_33_2 0.01901 0.25000 0.50340

_iza_sc_Energy_eV_TO2 = 0.820725

_iza_sc_FrameworkDensity = 31.271894

_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 24.675564272 8.143174329 3.819409563 0.283263906 0.077699769 0.999999876 0.392879065 0.072610821 0.509723361 0.037987102 0.070935970 0.657125622 0.229795561 0.082280710 1.256163052 0.285060455 0.796451850 0.331895087 0.067136597 1.312353002 0.422603341 0.406779341 0.417074989 0.036676808 0.908030169 0.412715256 -0.108080941 0.388254809 0.019014576 0.503403062 0.820725141
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 3 0
# 0 19 0
# 0 1 1
# 1 19 1
# 1 3 2
# 1 4 2
# 2 11 2
# 2 19 2