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62_3_6069478 Dupes Run TOTOPOL

Structure Data

Name

62_3_6069478

Type Code

ATS

Spacegroup

P n m a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

17.528

UC volume (Å³)

1369.225

avg. TD₁₀

753

Lattice Parameters

5.017

12.846

21.247

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 49 73 97 124 157 193 236 281 325 376 434
VS T1	4.6_{2}.4.6_{2}.6.12_{2}
CS T2	1 4 10 19 30 46 67 93 124 154 189 232 277 325 374 428
VS T2	4.6.4.6.6.6_{2}
CS T3	1 4 10 19 32 51 72 96 124 155 196 238 278 324 374 436
VS T3	4.6_{2}.4.6_{2}.6.12_{2}

Topological Spheres data

D_i	D_f	D_sf
6.69	6.49	1.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_6069478_bgbmin.cif
# energy = 0.002706
#FD = 17.53 T-atoms/1000 Angstroms^3

_cell_length_a           5.0166
_cell_length_b           12.8463
_cell_length_c           21.2465
_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 0.31627 0.12985 0.28954
O O_11_1 0.12426 0.10747 0.22957
O O_11_2 0.28437 0.25000 0.31130
O O_12_1 0.22974 0.05469 0.34730
Si Si2 0.27639 0.05075 0.42280
O O_23_1 0.20900 -0.06544 0.44791
O O_23_2 0.08457 0.07791 0.06217
O O_23_3 0.08301 0.13439 0.45726
Si Si3 0.28603 0.13218 0.01257
O O_33_1 0.18851 0.25000 -0.00244

_iza_sc_Energy_eV_TO2 = 0.002706

_iza_sc_FrameworkDensity = 17.528205

_iza_sc_avgTD10 = 752.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 93 124 154 189 232 277 325 374 428 
1 4 10 20 32 49 73 97 124 157 193 236 281 325 376 434 
1 4 10 19 32 51 72 96 124 155 196 238 278 324 374 436

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
4.6_{2}.4.6_{2}.6.12_{2}
4.6_{2}.4.6_{2}.6.12_{2}

#MMJT_TO_anneal_parms 31 5.016585121 12.846323519 21.246469033 0.316270611 0.129850058 0.289536666 0.276391127 0.050746273 0.422797939 0.286026263 0.132181855 0.012573088 0.124264970 0.107469835 0.229573136 0.284369790 0.311296276 0.229738650 0.054690157 0.347299903 0.209002179 -0.065444086 0.447911494 0.084571985 0.077910240 0.062173629 0.083010678 0.134391374 0.457255302 0.188512977 -0.002441900 0.002706339
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 15 0
# 0 19 0
# 0 0 1
# 1 3 2
# 1 15 2
# 1 17 2
# 2 19 2