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141_4_1970535 Dupes Run TOTOPOL

Structure Data

Name

141_4_1970535

Type Code

n/a

Spacegroup

141

I 41/a m d:1

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

18.233

UC volume (Å³)

7020.146

avg. TD₁₀

757

Lattice Parameters

13.348

39.401

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 33 49 71 97 127 161 198 238 279 328 386 451
VS T1	4.4.4.10_{4}.8.8_{2}
CS T2	1 4 10 18 31 50 70 95 125 159 196 233 280 331 387 446
VS T2	4.4.6.8.6_{2}.8
CS T3	1 4 9 16 28 49 74 96 119 151 191 235 283 332 380 431
VS T3	4.4.4.6_{2}.6.8
CS T4	1 4 10 20 33 50 72 96 122 155 196 240 285 335 389 441
VS T4	4.4.6.6_{3}.6_{3}.8

Topological Spheres data

D_i	D_f	D_sf
6.16	2.49	2.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_141_4_1970535_bgbmin.cif
# energy = 0.003742
#FD = 18.23 T-atoms/1000 Angstroms^3

_cell_length_a           13.3481
_cell_length_b           13.3481
_cell_length_c           39.4010
_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 0.11386 0.19873 0.03297
O O_11_1 0.12683 0.12683 0.00000
O O_11_2 0.00000 0.19008 0.04717
O O_12_1 0.19285 0.16798 0.06277
O O_13_1 0.31286 0.13621 -0.02180
Si Si2 0.30746 0.19900 0.07266
O O_23_1 0.37559 0.19375 0.03884
O O_24_1 0.31123 0.31221 0.08801
O O_24_2 0.35137 0.37953 0.14972
Si Si3 0.38659 0.10986 0.00941
O O_33_1 0.35921 0.00000 0.02439
O O_33_2 0.50000 0.10946 -0.00461
Si Si4 0.38428 0.38523 0.11016
O O_44_1 0.37333 0.50000 0.09687
O O_44_2 0.50000 0.34934 0.10619

_iza_sc_Energy_eV_TO2 = 0.003742

_iza_sc_FrameworkDensity = 18.233366

_iza_sc_avgTD10 = 756.250

loop_
_iza_sc_CoordinationSequence
1 4 9 19 33 49 71 97 127 161 198 238 279 328 386 451 
1 4 10 18 31 50 70 95 125 159 196 233 280 331 387 446 
1 4 9 16 28 49 74 96 119 151 191 235 283 332 380 431 
1 4 10 20 33 50 72 96 122 155 196 240 285 335 389 441

loop_
_iza_sc_VertexSymbols
4.4.4.10_{4}.8.8_{2}
4.4.6.8.6_{2}.8
4.4.4.6_{2}.6.8
4.4.6.6_{3}.6_{3}.8

#MMJT_TO_anneal_parms 40 13.348054714 39.400992945 0.113861789 0.198725969 0.032973355 0.307461676 0.199000054 0.072660853 0.386585926 0.109864840 0.009413062 0.384277727 0.385229859 0.110160409 0.126830670 0.190076271 0.047166256 0.192854563 0.167978006 0.062772849 0.312864329 0.136206476 -0.021803635 0.375585453 0.193748480 0.038835821 0.311234471 0.312210126 0.088011606 0.351366672 0.379534025 0.149719594 0.359212670 0.024388541 0.109463915 -0.004609549 0.373328384 0.096865545 0.349340418 0.106185197 0.003742281
# Graph Descriptor
# 141
# 4
# 0 0 0 0 
# 11
# 0 10 0
# 0 25 0
# 0 0 1
# 0 10 2
# 1 0 2
# 1 0 3
# 1 9 3
# 2 23 2
# 2 26 2
# 3 24 3
# 3 26 3