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74_3_1497859 Dupes Run TOTOPOL

Structure Data

Name

74_3_1497859

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

18.934

UC volume (Å³)

2535.124

avg. TD₁₀

814

Lattice Parameters

8.353

22.330

13.591

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 34 52 76 104 134 169 207 251 299 350 405 464
VS T1	4.6.6.6_{3}.6_{2}.6_{3}
CS T2	1 4 11 21 35 53 75 103 134 169 207 251 299 351 406 464
VS T2	4.6_{2}.6.6_{3}.6_{2}.6_{3}
CS T3	1 4 10 20 34 52 75 103 135 170 208 251 298 349 404 463
VS T3	4.6_{2}.4.6_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.73	6.45	1.78

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_74_3_1497859_bgbmin.cif
# energy = 0.024777
#FD = 18.93 T-atoms/1000 Angstroms^3

_cell_length_a           8.3530
_cell_length_b           22.3302
_cell_length_c           13.5914
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18189 0.17769 0.35443
O O_11_1 0.25000 0.15233 0.25000
O O_11_2 0.18534 0.25000 0.35318
O O_11_3 0.00000 0.15499 0.36726
O O_12_1 0.28411 0.15343 0.44843
Si Si2 0.18021 0.08907 1.00000
O O_22_1 0.00000 0.08823 0.95557
O O_23_1 0.19738 0.03858 1.08492
O O_23_2 0.30853 0.07276 0.91476
Si Si3 0.18368 0.00809 0.64005
O O_33_1 0.25000 0.01688 0.75000
O O_33_2 0.00000 -0.01653 0.64152

_iza_sc_Energy_eV_TO2 = 0.024777

_iza_sc_FrameworkDensity = 18.934010

_iza_sc_avgTD10 = 812.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 75 103 135 170 208 251 298 349 404 463 
1 4 11 21 34 52 76 104 134 169 207 251 299 350 405 464 
1 4 11 21 35 53 75 103 134 169 207 251 299 351 406 464

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.6.8_{2}
4.6.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 31 8.352984826 22.330166752 13.591424514 0.181889778 0.177687784 0.354427690 0.180207233 0.089065523 0.999999705 0.183675479 0.008093856 0.640053171 0.152332167 0.185338209 0.353184149 0.154993072 0.367264466 0.284107176 0.153432282 0.448426465 0.088227871 0.955568051 0.197380341 0.038581851 1.084915654 0.308534834 0.072764754 0.914760673 0.016880173 -0.016532957 0.641521009 0.024776592
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 9
# 0 8 0
# 0 18 0
# 0 21 0
# 0 9 1
# 1 21 1
# 1 6 2
# 1 9 2
# 2 9 2
# 2 21 2