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194_6_100478670 Dupes Run TOTOPOL

Structure Data

Name

194_6_100478670

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

21.026

UC volume (Å³)

6848.703

avg. TD₁₀

882

Lattice Parameters

22.082

16.217

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 57 84 108 140 185 240 296 350 412 481 548
VS T1	4.4.4.12_{2}.6.7_{2}
CS T2	1 4 10 20 36 57 82 115 151 187 232 281 326 382 459 538
VS T2	4.6.4.8_{2}.5.6_{2}
CS T3	1 4 10 21 37 57 81 111 149 191 233 281 340 400 459 530
VS T3	4.5.4.6.12.12
CS T4	1 4 10 22 38 55 79 115 152 187 235 289 346 411 467 522
VS T4	4.5.4.7.7.8
CS T5	1 4 8 15 28 47 72 107 147 182 222 270 322 381 452 530
VS T5	4.4.4.5.4.6_{2}
CS T6	1 4 11 21 32 52 80 113 153 191 228 274 335 401 463 528
VS T6	4.8.5.6.7.8_{2}

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_100478670_bgbmin.cif
# energy = 0.405178
#FD = 21.03 T-atoms/1000 Angstroms^3

_cell_length_a           22.0825
_cell_length_b           22.0825
_cell_length_c           16.2174
_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 0.46764 0.40074 0.03613
O O_11_1 0.39641 0.39641 0.00000
O O_11_2 0.52083 0.47917 0.06313
O O_12_1 0.46341 0.35058 0.11466
O O_13_1 0.38070 0.49371 0.04453
Si Si2 0.38914 0.32445 0.15259
O O_22_1 0.38031 0.29347 0.25000
O O_23_1 0.38990 0.40004 0.15547
O O_24_1 0.34579 0.26987 0.07538
Si Si3 0.38778 0.47333 0.13771
O O_33_1 0.45516 0.54484 0.17330
O O_35_1 0.31245 0.45112 0.16900
Si Si4 0.21701 0.29755 0.00000
O O_44_1 0.16118 0.32235 0.00198
O O_45_1 0.25836 0.31755 0.08895
O O_46_1 0.22357 0.18358 0.06075
Si Si5 0.25404 0.36530 0.16558
O O_55_1 0.25831 0.32963 0.25000
O O_55_2 0.17825 0.35650 0.16208
Si Si6 0.13844 0.13489 0.08805
O O_66_1 0.10987 0.10987 0.00000
O O_66_2 0.08258 0.16515 0.11661
O O_66_3 0.12561 0.06280 0.13539

_iza_sc_Energy_eV_TO2 = 0.405178

_iza_sc_FrameworkDensity = 21.025775

_iza_sc_avgTD10 = 881.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 28 47 72 107 147 182 222 270 322 381 452 530 
1 4 11 21 32 52 80 113 153 191 228 274 335 401 463 528 
1 4 10 20 36 57 82 115 151 187 232 281 326 382 459 538 
1 4 10 22 38 55 79 115 152 187 235 289 346 411 467 522 
1 4 10 21 37 57 81 111 149 191 233 281 340 400 459 530 
1 4 9 18 33 57 84 108 140 185 240 296 350 412 481 548

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.6_{2}
4.8.5.6.7.8_{2}
4.6.4.8_{2}.5.6_{2}
4.5.4.7.7.8
4.5.4.6.12.12
4.4.4.12_{2}.6.7_{2}

#MMJT_TO_anneal_parms 59 22.082528489 16.217438145 0.467644063 0.400737418 0.036130314 0.389135843 0.324452754 0.152591221 0.387782081 0.473325646 0.137709625 0.217007517 0.297550581 0.000000363 0.254037749 0.365298790 0.165580397 0.138438357 0.134887234 0.088050966 0.396411868 0.479169083 0.063134693 0.463411954 0.350577362 0.114664407 0.380696038 0.493708946 0.044526968 0.380314113 0.293471482 0.389896276 0.400037959 0.155467377 0.345792061 0.269873868 0.075382017 0.544840466 0.173296245 0.312448414 0.451118076 0.168998405 0.322354874 0.001977733 0.258358807 0.317548373 0.088947937 0.223566823 0.183583205 0.060753971 0.258306178 0.329634788 0.356497791 0.162080223 0.109874582 0.165154321 0.116610707 0.062803038 0.135390438 0.405178147
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 35 4
# 5 7 5
# 5 35 5
# 5 37 5