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62_3_7300143 Dupes Run TOTOPOL

Structure Data

Name

62_3_7300143

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

22.231

UC volume (Å³)

899.621

avg. TD₁₀

799

Lattice Parameters

4.841

9.834

18.895

90.000

Topological Data

CS and VS

CS T1	1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438
VS T1	5_{2}.6_{2}.6.6.6.6
CS T2	1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519
VS T2	4.5.4.5.6.12_{2}
CS T3	1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454
VS T3	4.5.4.5.12_{2}.0

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_7300143_bgbmin.cif
# energy = 0.431489
#FD = 22.23 T-atoms/1000 Angstroms^3

_cell_length_a           4.8415
_cell_length_b           9.8339
_cell_length_c           18.8953
_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 0.13747 0.11441 0.47248
O O_11_1 0.25734 0.25000 0.44023
O O_12_1 0.18274 0.12044 0.56217
O O_12_2 0.30774 0.10945 1.04640
O O_12_3 0.32058 0.00311 0.42698
Si Si2 0.35342 0.00001 0.59457
O O_23_1 0.22239 0.10051 0.16340
Si Si3 0.16286 0.25000 0.20136
O O_33_1 0.34404 0.25000 0.27352

_iza_sc_Energy_eV_TO2 = 0.431489

_iza_sc_FrameworkDensity = 22.231475

_iza_sc_avgTD10 = 798.200

loop_
_iza_sc_CoordinationSequence
1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519 
1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454 
1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12_{2}
4.5.4.5.12_{2}.0
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 4.841521169 9.833890898 18.895330897 0.137472768 0.114414884 0.472479820 0.353416798 0.000011263 0.594574561 0.162855321 0.201355161 0.257340689 0.440231511 0.182739515 0.120435163 0.562172631 0.307735738 0.109449200 1.046400364 0.320576127 0.003106463 0.426979119 0.222386747 0.100508087 0.163397191 0.344044753 0.273521995 0.431489138
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 0 1
# 0 10 1
# 0 13 1
# 1 3 2
# 2 5 2