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194_5_5813872 Dupes Run TOTOPOL

Structure Data

Name

194_5_5813872

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

20.215

UC volume (Å³)

3759.610

avg. TD₁₀

817

Lattice Parameters

15.002

19.288

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 54 78 103 138 183 217 264 322 376 453 541
VS T1	4.6.4.8.4.8
CS T2	1 4 9 16 28 47 71 100 138 186 231 284 343 408 482 552
VS T2	4.4.4.12.6.8
CS T3	1 4 10 20 31 48 76 108 138 174 221 269 326 393 460 523
VS T3	3.6.8.8.8.8
CS T4	1 4 8 16 29 44 66 96 131 169 214 267 325 381 440 517
VS T4	3.4.4.8.6.8
CS T5	1 4 9 16 32 61 84 103 128 169 234 274 308 364 441 547
VS T5	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
7.10	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_5813872_bgbmin.cif
# energy = 0.258490
#FD = 20.21 T-atoms/1000 Angstroms^3

_cell_length_a           15.0025
_cell_length_b           15.0025
_cell_length_c           19.2879
_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 0.46027 0.33586 0.00000
O O_11_1 0.36490 0.36490 0.00000
O O_11_2 0.56735 0.43265 -0.03392
O O_11_3 0.43399 0.21699 -0.02761
O O_12_1 0.48669 0.33537 0.07712
Si Si2 0.48942 0.33553 0.15702
O O_22_1 0.54755 0.45245 0.18327
O O_22_2 0.54578 0.27289 0.18125
O O_24_1 0.37562 0.27681 0.18300
Si Si3 0.00000 0.00000 0.15995
O O_33_1 0.00000 0.00000 0.25000
O O_35_1 0.10837 0.05418 0.12014
Si Si4 0.30655 0.15327 0.18012
O O_44_1 0.22896 0.11448 0.25000
O O_45_1 0.27451 0.13726 0.09768
Si Si5 0.17771 0.08886 0.05169
O O_55_1 0.17183 0.17183 0.00000

_iza_sc_Energy_eV_TO2 = 0.258490

_iza_sc_FrameworkDensity = 20.214998

_iza_sc_avgTD10 = 816.368

loop_
_iza_sc_CoordinationSequence
1 4 9 16 28 47 71 100 138 186 231 284 343 408 482 552 
1 4 8 16 29 44 66 96 131 169 214 267 325 381 440 517 
1 4 9 16 32 61 84 103 128 169 234 274 308 364 441 547 
1 4 10 20 31 48 76 108 138 174 221 269 326 393 460 523 
1 4 9 19 35 54 78 103 138 183 217 264 322 376 453 541

loop_
_iza_sc_VertexSymbols
4.4.4.12.6.8
3.4.4.8.6.8
4.6.4.6.4.6
3.6.8.8.8.8
4.6.4.8.4.8

#MMJT_TO_anneal_parms 34 15.002452327 19.287891539 0.460268712 0.335857971 0.000000016 0.489417024 0.335528901 0.157023227 0.159945480 0.153274810 0.180116404 0.088856961 0.051685239 0.364900908 0.432646050 -0.033923437 0.216994697 -0.027612323 0.486690532 0.335374879 0.077115464 0.452452814 0.183269348 0.272890609 0.181245457 0.375624070 0.276808968 0.183002773 0.054183378 0.120139304 0.114481514 0.137255843 0.097681976 0.171833243 0.258489736
# Graph Descriptor
# 194
# 5
# 0 0 1 16 16 
# 12
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 37 1
# 1 0 3
# 2 14 2
# 2 0 4
# 3 18 3
# 3 0 4
# 4 7 4