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194_6_102082470 Dupes Run TOTOPOL

Structure Data

Name

194_6_102082470

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

15.071

UC volume (Å³)

9554.694

avg. TD₁₀

597

Lattice Parameters

20.494

26.269

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 15 24 39 56 71 92 120 159 200 241 267 307 364
VS T1	4.6.4.6.5.6
CS T2	1 4 10 20 31 39 47 65 99 141 178 205 227 255 300 371
VS T2	4.6.4.6_{2}.6.16_{16}
CS T3	1 4 9 15 23 37 58 78 95 120 156 196 240 291 338 373
VS T3	4.4.4.12.5.6_{3}
CS T4	1 4 9 16 25 37 56 76 96 125 161 198 234 276 331 382
VS T4	4.4.4.6.5.12
CS T5	1 4 8 12 18 30 50 72 89 109 142 186 231 273 314 354
VS T5	4.4.4.5.4.6_{3}
CS T6	1 4 9 16 26 37 53 78 106 129 153 193 242 289 338 391
VS T6	4.4.4.12.5.12

Topological Spheres data

D_i	D_f	D_sf
11.11	6.91	5.77

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102082470_bgbmin.cif
# energy = 0.241548
#FD = 15.07 T-atoms/1000 Angstroms^3

_cell_length_a           20.4939
_cell_length_b           20.4939
_cell_length_c           26.2686
_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 0.38953 0.47038 0.00000
O O_11_1 0.39171 0.39171 0.00000
O O_11_2 0.46824 0.53176 -0.01934
O O_12_1 0.37661 0.49574 0.05102
O O_13_1 0.47975 0.34145 0.04561
Si Si2 0.39128 0.46838 0.10189
O O_22_1 0.44917 0.55083 0.13347
O O_23_1 0.43177 0.41868 0.09731
O O_24_1 0.29909 0.40211 0.10942
Si Si3 0.44388 0.34612 0.09926
O O_35_1 0.36766 0.26630 0.10111
O O_36_1 0.49661 0.35754 0.14724
Si Si4 0.23865 0.33025 0.06448
O O_44_1 0.15183 0.30365 0.08013
O O_45_1 0.24915 0.25556 0.06355
O O_45_2 0.24659 0.35088 0.00318
Si Si5 0.30923 0.22569 0.05397
O O_55_1 0.26896 0.13448 0.06173
Si Si6 0.52596 0.33655 0.19750
O O_66_1 0.49690 0.35662 0.25000
O O_66_2 0.61718 0.38282 0.19662
O O_66_3 0.49504 0.24752 0.19612

_iza_sc_Energy_eV_TO2 = 0.241548

_iza_sc_FrameworkDensity = 15.071089

_iza_sc_avgTD10 = 595.833

loop_
_iza_sc_CoordinationSequence
1 4 8 12 18 30 50 72 89 109 142 186 231 273 314 354 
1 4 9 15 23 37 58 78 95 120 156 196 240 291 338 373 
1 4 10 15 24 39 56 71 92 120 159 200 241 267 307 364 
1 4 9 16 26 37 53 78 106 129 153 193 242 289 338 391 
1 4 9 16 25 37 56 76 96 125 161 198 234 276 331 382 
1 4 10 20 31 39 47 65 99 141 178 205 227 255 300 371

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.6_{3}
4.4.4.12.5.6_{3}
4.6.4.6.5.6
4.4.4.12.5.12
4.4.4.6.5.12
4.6.4.6_{2}.6.16_{16}

#MMJT_TO_anneal_parms 59 20.493908007 26.268643535 0.389526963 0.470380331 0.000000042 0.391276876 0.468382527 0.101890338 0.443884956 0.346118670 0.099264058 0.238649355 0.330248625 0.064482026 0.309226486 0.225690156 0.053972564 0.525963732 0.336553288 0.197500382 0.391706904 0.531760517 -0.019341844 0.376611013 0.495738151 0.051018445 0.479753199 0.341446051 0.045605850 0.550831180 0.133471765 0.431774080 0.418681519 0.097313855 0.299086824 0.402106848 0.109417222 0.367664009 0.266296270 0.101109610 0.496605707 0.357537372 0.147239009 0.303650588 0.080134696 0.249145142 0.255560441 0.063548462 0.246585219 0.350880841 0.003180633 0.134480678 0.061726449 0.496904462 0.356623854 0.382818575 0.196624836 0.247519524 0.196117703 0.241547704
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 0 5
# 3 35 3
# 3 0 4
# 3 7 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5