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62_3_1551806 Dupes Run TOTOPOL

Structure Data

Name

62_3_1551806

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.338

UC volume (Å³)

1074.412

avg. TD₁₀

988

Lattice Parameters

26.789

8.165

4.912

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
3.16	1.91	1.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_1551806_bgbmin.cif
# energy = 0.004238
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           26.7892
_cell_length_b           8.1651
_cell_length_c           4.9119
_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 0.27708 0.06103 0.02481
O O_11_1 0.26029 0.04938 0.34105
O O_11_2 0.27472 0.25000 -0.07609
O O_12_1 0.33351 -0.00782 -0.00734
Si Si2 0.38980 0.06179 0.95852
O O_22_1 0.39186 0.25000 1.06113
O O_23_1 0.42773 -0.04720 1.14104
O O_23_2 0.40626 0.05186 0.64106
Si Si3 0.05683 0.06133 0.95944
O O_33_1 0.50000 0.00000 0.50000
O O_33_2 0.06157 0.25000 1.05812

_iza_sc_Energy_eV_TO2 = 0.004238

_iza_sc_FrameworkDensity = 22.338046

_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 26.789155444 8.165080965 4.911866360 0.277077204 0.061033174 0.024814754 0.389800475 0.061792831 0.958520220 0.056831668 0.061327728 0.959442166 0.260289169 0.049380240 0.341049836 0.274720146 -0.076090339 0.333505265 -0.007821611 -0.007340269 0.391857213 1.061126429 0.427733371 -0.047202880 1.141035543 0.406258141 0.051858218 0.641059364 0.061569165 1.058116189 0.004238347
# 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 11 2
# 2 19 2