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194_6_146426661 Dupes Run TOTOPOL

Structure Data

Name

194_6_146426661

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

17.207

UC volume (Å³)

8368.511

avg. TD₁₀

766

Lattice Parameters

17.452

31.727

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 45 70 101 137 174 206 234 266 308 366 443
VS T1	4.4.4.6.6.8
CS T2	1 4 9 18 31 47 69 99 135 173 211 245 272 303 357 437
VS T2	4.4.4.8_{5}.6.8
CS T3	1 4 10 20 33 50 71 92 119 157 195 236 294 353 391 429
VS T3	4.4.8.8_{4}.8_{2}.12_{5}
CS T4	1 4 9 19 36 55 73 94 119 146 186 246 302 344 399 463
VS T4	4.4.4.8.6_{2}.8
CS T5	1 4 9 16 26 42 67 100 135 165 188 215 262 329 401 467
VS T5	4.6.4.6.4.8_{3}
CS T6	1 4 9 18 31 46 66 95 129 161 199 246 286 323 378 444
VS T6	4.4.4.8_{2}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
8.53	5.68	3.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_146426661_bgbmin.cif
# energy = 0.004262
#FD = 17.21 T-atoms/1000 Angstroms^3

_cell_length_a           17.4521
_cell_length_b           17.4521
_cell_length_c           31.7265
_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 0.24043 0.30656 0.20110
O O_11_1 0.24317 0.28173 0.25000
O O_11_2 0.14053 0.28105 0.18855
O O_12_1 0.30634 0.41158 0.19404
O O_13_1 0.27081 0.25055 0.17190
Si Si2 0.33327 0.48759 0.15858
O O_22_1 0.42703 0.57297 0.17134
O O_22_2 0.25795 0.51591 0.15585
O O_24_1 0.34253 0.45000 0.11323
Si Si3 0.30944 0.24127 0.12705
O O_33_1 0.27531 0.13766 0.11752
O O_34_1 0.27693 0.28249 0.08988
O O_35_1 0.41611 0.29522 0.12886
Si Si4 0.27820 0.37444 0.07990
O O_44_1 0.17888 0.35776 0.08455
O O_46_1 0.40671 0.31349 -0.03227
Si Si5 0.49415 0.33173 0.09410
O O_55_1 0.56819 0.43181 0.10621
O O_55_2 0.53814 0.26907 0.09375
O O_56_1 0.45400 0.33063 0.04798
Si Si6 0.48653 0.33243 0.00000
O O_66_1 0.57110 0.42890 -0.01012
O O_66_2 0.51421 0.25711 -0.00589

_iza_sc_Energy_eV_TO2 = 0.004262

_iza_sc_FrameworkDensity = 17.207378

_iza_sc_avgTD10 = 765.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 55 73 94 119 146 186 246 302 344 399 463 
1 4 9 16 26 42 67 100 135 165 188 215 262 329 401 467 
1 4 10 20 33 50 71 92 119 157 195 236 294 353 391 429 
1 4 9 18 31 46 66 95 129 161 199 246 286 323 378 444 
1 4 9 18 31 47 69 99 135 173 211 245 272 303 357 437 
1 4 9 16 27 45 70 101 137 174 206 234 266 308 366 443

loop_
_iza_sc_VertexSymbols
4.4.4.8.6_{2}.8
4.6.4.6.4.8_{3}
4.4.8.8_{4}.8_{2}.12_{5}
4.4.4.8_{2}.6.6_{2}
4.4.4.8_{5}.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 61 17.452092136 31.726500569 0.240427924 0.306559547 0.201097523 0.333266255 0.487586071 0.158582420 0.309440323 0.241266544 0.127047856 0.278204306 0.374443642 0.079899574 0.494147193 0.331726716 0.094097801 0.486532918 0.332427084 0.000000042 0.243168247 0.281730273 0.281054898 0.188554164 0.306341081 0.411581094 0.194036980 0.270812880 0.250552490 0.171898843 0.572973996 0.171338046 0.515906118 0.155849990 0.342528034 0.450002645 0.113227637 0.137657126 0.117524382 0.276925662 0.282491586 0.089880486 0.416106752 0.295216149 0.128859629 0.357759001 0.084548274 0.406707512 0.313491952 -0.032269048 0.431806764 0.106206485 0.269068083 0.093751804 0.454003244 0.330631535 0.047977186 0.428900173 -0.010121199 0.257106488 -0.005893900 0.004261941
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 26 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 35 3
# 3 7 5
# 4 34 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5