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194_6_92514114 Dupes Run TOTOPOL

Structure Data

Name

194_6_92514114

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

23.594

UC volume (Å³)

6103.366

avg. TD₁₀

925

Lattice Parameters

19.462

18.606

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 32 57 87 122 164 211 261 318 391 474 563 658
VS T1	4.5_{2}.4.6.8_{2}.0
CS T2	1 4 8 14 23 36 58 89 128 178 234 284 338 416 498 572
VS T2	4.4.4.6.4.10
CS T3	1 4 11 22 40 69 100 132 177 231 289 352 419 500 586 662
VS T3	4.8.5.6.5.12
CS T4	1 4 11 24 41 63 96 138 178 221 284 359 430 501 579 662
VS T4	4.5_{2}.6.6.8.12
CS T5	1 4 8 12 18 29 46 73 114 165 218 268 317 373 449 549
VS T5	4.4.4.6.4.10
CS T6	1 4 9 17 32 58 93 127 163 209 265 325 385 462 562 663
VS T6	4.4.4.5.5.12

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_92514114_bgbmin.cif
# energy = 0.886556
#FD = 23.59 T-atoms/1000 Angstroms^3

_cell_length_a           19.4624
_cell_length_b           19.4624
_cell_length_c           18.6057
_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 0.38463 0.47741 0.00000
O O_11_1 0.43769 0.43769 0.00000
O O_11_2 0.44152 0.55848 -0.04761
O O_12_1 0.30698 0.39430 -0.01726
O O_13_1 0.35775 0.50467 0.06839
Si Si2 0.23413 0.30386 0.00000
O O_22_1 0.21662 0.21662 0.00000
O O_22_2 0.15142 0.30283 -0.00725
O O_24_1 0.27778 0.26001 0.08860
Si Si3 0.37067 0.48157 0.14252
O O_33_1 0.43191 0.56809 0.18340
O O_34_1 0.28630 0.40024 0.17098
O O_35_1 0.41661 0.44233 0.12978
Si Si4 0.23484 0.29520 0.15977
O O_44_1 0.23711 0.26821 0.25000
O O_44_2 0.13751 0.27501 0.14377
Si Si5 0.44603 0.40350 0.17670
O O_55_1 0.39789 0.37758 0.25000
O O_55_2 0.53543 0.46457 0.18540
O O_56_1 0.44784 0.33631 0.14159
Si Si6 0.51865 0.32726 0.16544
O O_66_1 0.51268 0.32067 0.25000
O O_66_2 0.60815 0.39185 0.14415
O O_66_3 0.49887 0.24943 0.12510

_iza_sc_Energy_eV_TO2 = 0.886556

_iza_sc_FrameworkDensity = 23.593622

_iza_sc_avgTD10 = 923.833

loop_
_iza_sc_CoordinationSequence
1 4 9 17 32 58 93 127 163 209 265 325 385 462 562 663 
1 4 11 22 40 69 100 132 177 231 289 352 419 500 586 662 
1 4 10 18 32 57 87 122 164 211 261 318 391 474 563 658 
1 4 11 24 41 63 96 138 178 221 284 359 430 501 579 662 
1 4 8 14 23 36 58 89 128 178 234 284 338 416 498 572 
1 4 8 12 18 29 46 73 114 165 218 268 317 373 449 549

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.12
4.8.5.6.5.12
4.5_{2}.4.6.8_{2}.0
4.5_{2}.6.6.8.12
4.4.4.6.4.10
4.4.4.6.4.10

#MMJT_TO_anneal_parms 60 19.462354499 18.605720330 0.384630911 0.477410858 0.000003927 0.234126714 0.303859197 0.000001618 0.370673206 0.481574466 0.142516397 0.234842483 0.295200245 0.159768227 0.446033605 0.403497243 0.176702618 0.518646560 0.327255069 0.165443972 0.437693812 0.558476476 -0.047605961 0.306980384 0.394298582 -0.017258808 0.357747611 0.504670086 0.068385893 0.216620059 0.302831477 -0.007253711 0.277784980 0.260007769 0.088600735 0.568089064 0.183404211 0.286300512 0.400238805 0.170976743 0.416607799 0.442331649 0.129779379 0.237106521 0.268209197 0.275011206 0.143774763 0.397893220 0.377575130 0.464573689 0.185401393 0.447841449 0.336310573 0.141586005 0.512683728 0.320667649 0.391850951 0.144145740 0.249432802 0.125101698 0.886555854
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5