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194_6_100374106 Dupes Run TOTOPOL

Structure Data

Name

194_6_100374106

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

19.077

UC volume (Å³)

7548.272

avg. TD₁₀

844

Lattice Parameters

25.022

13.921

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 50 75 106 146 191 239 299 373 447 515 591
VS T1	4.5.4.10.6.8
CS T2	1 4 9 17 30 49 71 100 138 175 217 269 327 396 475 552
VS T2	4.4.4.5.8.10
CS T3	1 4 9 16 27 46 72 98 128 172 222 276 343 414 481 551
VS T3	4.4.4.5.6.10
CS T4	1 4 10 20 33 49 71 103 144 190 235 279 329 398 493 591
VS T4	4.5.4.8.8.10
CS T5	1 4 9 17 30 49 74 104 137 179 218 253 309 377 457 558
VS T5	4.5.4.8.4.8
CS T6	1 4 9 17 31 54 85 118 149 186 244 326 418 499 559 604
VS T6	4.4.4.10.6.6

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_100374106_bgbmin.cif
# energy = 0.365397
#FD = 19.08 T-atoms/1000 Angstroms^3

_cell_length_a           25.0218
_cell_length_b           25.0218
_cell_length_c           13.9213
_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 0.40750 0.47979 0.00000
O O_11_1 0.44717 0.44717 0.00000
O O_11_2 0.45177 0.54823 -0.04870
O O_12_1 0.40150 0.49088 0.10406
O O_13_1 0.43302 0.34337 0.06755
Si Si2 0.35157 0.43163 0.14306
O O_22_1 0.35379 0.44588 0.25000
O O_23_1 0.35517 0.37013 0.12391
O O_24_1 0.29452 0.42686 0.10154
Si Si3 0.36496 0.31176 0.12872
O O_33_1 0.36955 0.29975 0.25000
O O_35_1 0.25159 0.30296 -0.07057
Si Si4 0.23847 0.37046 0.13686
O O_44_1 0.23491 0.37134 0.25000
O O_44_2 0.18831 0.37662 0.08205
O O_45_1 0.23338 0.31022 0.10575
Si Si5 0.19816 0.26852 0.01960
O O_55_1 0.13579 0.27158 -0.00635
O O_56_1 0.17383 0.19747 0.07871
Si Si6 0.12644 0.12749 0.13430
O O_66_1 0.13792 0.13770 0.25000
O O_66_2 0.05438 0.10875 0.11360
O O_66_3 0.13793 0.06897 0.10286

_iza_sc_Energy_eV_TO2 = 0.365397

_iza_sc_FrameworkDensity = 19.077120

_iza_sc_avgTD10 = 843.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 74 104 137 179 218 253 309 377 457 558 
1 4 9 17 30 49 71 100 138 175 217 269 327 396 475 552 
1 4 10 20 33 49 71 103 144 190 235 279 329 398 493 591 
1 4 9 16 27 46 72 98 128 172 222 276 343 414 481 551 
1 4 10 19 31 50 75 106 146 191 239 299 373 447 515 591 
1 4 9 17 31 54 85 118 149 186 244 326 418 499 559 604

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.4.4.5.8.10
4.5.4.8.8.10
4.4.4.5.6.10
4.5.4.10.6.8
4.4.4.10.6.6

#MMJT_TO_anneal_parms 60 25.021847075 13.921316852 0.407496520 0.479792672 0.000000227 0.351570222 0.431628585 0.143063635 0.364958769 0.311760856 0.128718860 0.238466906 0.370461827 0.136855902 0.198159727 0.268521549 0.019598289 0.126439963 0.127489654 0.134303603 0.447167365 0.548232235 -0.048697065 0.401496868 0.490876164 0.104063385 0.433021501 0.343369616 0.067550498 0.353786512 0.445882787 0.355168640 0.370131853 0.123913127 0.294516693 0.426862893 0.101536714 0.369549772 0.299753168 0.251594100 0.302956156 -0.070574516 0.234907322 0.371342639 0.376622328 0.082046252 0.233383660 0.310224420 0.105750427 0.271579039 -0.006348178 0.173832004 0.197465070 0.078712248 0.137916228 0.137696835 0.108750240 0.113598183 0.068965437 0.102861233 0.365397326
# 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 0 3
# 2 26 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5