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194_5_3772083 Dupes Run TOTOPOL

Structure Data

Name

194_5_3772083

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.672

UC volume (Å³)

4377.540

avg. TD₁₀

955

Lattice Parameters

15.343

21.471

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 53 82 114 146 180 226 289 366 449 530 616
VS T1	4.6.4.6.5.6
CS T2	1 4 9 18 33 53 77 107 147 195 243 290 344 416 507 608
VS T2	4.4.4.8_{3}.6.8
CS T3	1 4 10 21 37 56 82 115 155 202 255 317 382 458 551 644
VS T3	4.5.4.8_{3}.8.8
CS T4	1 4 10 22 41 67 100 138 182 232 290 355 423 500 584 675
VS T4	4.6.4.8.6.8_{2}
CS T5	1 4 10 21 38 60 87 117 154 201 256 323 397 476 553 637
VS T5	4.5.4.8_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
5.46	1.09	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_3772083_bgbmin.cif
# energy = 0.260212
#FD = 24.67 T-atoms/1000 Angstroms^3

_cell_length_a           15.3434
_cell_length_b           15.3434
_cell_length_c           21.4712
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33118 0.45616 0.00000
O O_11_1 0.37904 0.37904 0.00000
O O_11_2 0.42378 0.57622 0.00671
O O_11_3 0.21553 0.43105 0.02851
O O_12_1 0.30285 0.42773 -0.07145
Si Si2 0.44507 0.36631 0.13348
O O_22_1 0.56363 0.43637 0.13398
O O_23_1 0.38693 0.43119 0.14261
O O_25_1 0.41233 0.29275 0.18953
Si Si3 0.27527 0.36730 0.17473
O O_33_1 0.27829 0.33906 0.25000
O O_33_2 0.21427 0.42854 0.16944
O O_34_1 0.22223 0.27171 0.12666
Si Si4 0.18178 0.18304 0.07331
O O_44_1 0.21447 0.21447 0.00000
O O_44_2 0.06051 0.12102 0.07689
O O_44_3 0.22474 0.11237 0.09473
Si Si5 0.48293 0.32795 0.25000
O O_55_1 0.55085 0.44915 0.25000
O O_55_2 0.55082 0.27541 0.25000

_iza_sc_Energy_eV_TO2 = 0.260212

_iza_sc_FrameworkDensity = 24.671595

_iza_sc_avgTD10 = 954.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 67 100 138 182 232 290 355 423 500 584 675 
1 4 10 21 38 60 87 117 154 201 256 323 397 476 553 637 
1 4 10 21 37 56 82 115 155 202 255 317 382 458 551 644 
1 4 9 18 33 53 77 107 147 195 243 290 344 416 507 608 
1 4 10 19 32 53 82 114 146 180 226 289 366 449 530 616

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.8_{2}
4.5.4.8_{3}.6.12
4.5.4.8_{3}.8.8
4.4.4.8_{3}.6.8
4.6.4.6.5.6

#MMJT_TO_anneal_parms 46 15.343352330 21.471153346 0.331184682 0.456156098 0.000000119 0.445073276 0.366309582 0.133478845 0.275266447 0.367296018 0.174727235 0.181778783 0.183040763 0.073313153 0.482927302 0.327951076 0.379035407 0.576219717 0.006711930 0.431054771 0.028505031 0.302846789 0.427733901 -0.071451124 0.436370872 0.133984699 0.386931125 0.431186900 0.142606403 0.412325358 0.292745215 0.189525255 0.278291121 0.339060773 0.428538604 0.169444284 0.222225733 0.271711394 0.126659811 0.214472777 0.121021536 0.076887323 0.112369034 0.094730059 0.449149356 0.275408297 0.260211945
# Graph Descriptor
# 194
# 5
# 0 0 0 0 10 
# 15
# 0 7 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 34 1
# 1 0 2
# 1 0 4
# 2 26 2
# 2 35 2
# 2 0 3
# 3 7 3
# 3 35 3
# 3 37 3
# 4 15 4
# 4 18 4