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62_3_7301896 Dupes Run TOTOPOL

Structure Data

Name

62_3_7301896

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.326

UC volume (Å³)

1091.304

avg. TD₁₀

799

Lattice Parameters

4.952

12.543

17.571

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519
VS T1	4.5.4.5.6.12_{2}
CS T2	1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438
VS T2	5_{2}.6_{2}.6.6.6.6
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
5.13	4.70	1.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7301896_bgbmin.cif
# energy = 0.006498
#FD = 18.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.9517
_cell_length_b           12.5426
_cell_length_c           17.5713
_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 0.29612 0.13444 0.98037
O O_11_1 0.23140 0.25000 0.94300
O O_12_1 0.27153 -0.04025 0.41993
O O_12_2 0.11273 0.12940 0.49662
O O_12_3 0.11245 0.11877 1.05597
Si Si2 0.29998 0.08832 0.42696
O O_23_1 0.20389 0.14367 0.34864
Si Si3 0.13777 0.25000 0.29985
O O_33_1 0.32052 0.25000 0.22327

_iza_sc_Energy_eV_TO2 = 0.006498

_iza_sc_FrameworkDensity = 18.326445

_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 4.951744929 12.542630793 17.571339316 0.296121265 0.134435274 0.980367449 0.299978697 0.088324706 0.426958972 0.137767329 0.299849141 0.231397004 0.943001940 0.271525608 -0.040250045 0.419926712 0.112730002 0.129403864 0.496618023 0.112452760 0.118766195 1.055971877 0.203887704 0.143666814 0.348640966 0.320521543 0.223274045 0.006498400
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 3 1
# 0 16 1
# 0 18 1
# 1 0 2
# 2 5 2