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141_4_2466580 Dupes Run TOTOPOL

Structure Data

Name

141_4_2466580

Type Code

n/a

Spacegroup

141

I 41/a m d:1

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

24.752

UC volume (Å³)

4524.788

avg. TD₁₀

680

Lattice Parameters

11.127

36.543

90.000

Topological Data

CS and VS

CS T1	1 4 8 15 23 34 55 84 115 146 179 213 251 302 362 416
VS T1	3.6.3.8_{2}.6_{2}.0
CS T2	1 4 8 15 22 36 56 81 109 141 174 208 250 301 352 401
VS T2	3.4.6.6_{2}.6_{2}.10
CS T3	1 4 9 16 28 46 66 88 117 149 178 218 274 320 350 402
VS T3	4.4.4.10.6.10
CS T4	1 4 9 18 32 50 71 90 108 144 197 234 256 304 377 426
VS T4	4.4.4.10_{2}.14_{4}.14_{4}

Topological Spheres data

D_i	D_f	D_sf
4.27	0.91	0.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_4_2466580_bgbmin.cif
# energy = 0.084574
#FD = 24.75 T-atoms/1000 Angstroms^3

_cell_length_a           11.1275
_cell_length_b           11.1275
_cell_length_c           36.5429
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28949 0.12737 0.12305
O O_11_1 0.37193 0.25000 0.12500
O O_11_2 0.36417 0.00000 0.12483
O O_12_1 0.21332 0.13271 0.08486
O O_12_2 0.19572 0.13314 0.15722
Si Si2 0.13471 0.25012 0.07349
O O_22_1 0.00000 0.23309 0.08872
O O_23_1 0.12835 0.26587 0.02940
Si Si3 0.37321 0.12323 0.00055
O O_33_1 0.35983 0.00000 0.02488
O O_33_2 0.50000 0.11847 -0.02112
O O_34_1 0.37331 0.25107 0.02432
Si Si4 0.37448 0.37448 0.00000
O O_44_1 0.37317 0.50000 0.02378

_iza_sc_Energy_eV_TO2 = 0.084574

_iza_sc_FrameworkDensity = 24.752433

_iza_sc_avgTD10 = 678.571

loop_
_iza_sc_CoordinationSequence
1 4 8 15 23 34 55 84 115 146 179 213 251 302 362 416 
1 4 8 15 22 36 56 81 109 141 174 208 250 301 352 401 
1 4 9 16 28 46 66 88 117 149 178 218 274 320 350 402 
1 4 9 18 32 50 71 90 108 144 197 234 256 304 377 426

loop_
_iza_sc_VertexSymbols
3.6.3.8_{2}.6_{2}.0
3.4.6.6_{2}.6_{2}.10
4.4.4.10.6.10
4.4.4.10_{2}.14_{4}.14_{4}

#MMJT_TO_anneal_parms 35 11.127529883 36.542864241 0.289490106 0.127374266 0.123048068 0.134710818 0.250116969 0.073486693 0.373214314 0.123234252 0.000548001 0.374480746 0.371931406 0.364174884 0.124831751 0.213316308 0.132713874 0.084855518 0.195722272 0.133142274 0.157218625 0.233091925 0.088722022 0.128352314 0.265874036 0.029404034 0.359829739 0.024876996 0.118471381 -0.021117152 0.373312053 0.251072944 0.024321211 0.373166310 0.023782507 0.084573602
# Graph Descriptor
# 141
# 4
# 0 0 0 6 
# 10
# 0 9 0
# 0 23 0
# 0 0 1
# 0 9 1
# 1 25 1
# 1 10 2
# 2 23 2
# 2 26 2
# 2 0 3
# 3 20 3