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194_6_110363214 Dupes Run TOTOPOL

Structure Data

Name

194_6_110363214

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

22.336

UC volume (Å³)

6446.996

avg. TD₁₀

730

Lattice Parameters

15.510

30.947

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 24 36 50 72 107 152 199 247 303 370 444 521
VS T1	4.4.4.8.4.16_{4}
CS T2	1 4 8 12 17 25 37 54 80 118 164 211 257 309 376 458
VS T2	4.4.4.6.4.8
CS T3	1 4 10 19 30 44 63 89 122 162 210 262 318 384 461 543
VS T3	4.6.4.8_{3}.6.6_{2}
CS T4	1 4 10 20 34 53 77 106 142 185 236 294 353 410 469 541
VS T4	4.6.4.8_{2}.6.6_{2}
CS T5	1 4 9 17 28 41 59 86 122 163 206 255 316 387 461 537
VS T5	4.6_{2}.4.8.4.16_{4}
CS T6	1 4 10 20 33 50 72 100 137 180 223 272 336 408 479 549
VS T6	4.6.4.6_{2}.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
8.60	2.39	1.60

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110363214_bgbmin.cif
# energy = 0.241465
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           15.5098
_cell_length_b           15.5098
_cell_length_c           30.9467
_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 0.19686 0.19585 0.04814
O O_11_1 0.16215 0.16215 0.00000
O O_11_2 0.10898 0.21795 0.06820
O O_11_3 0.20049 0.10025 0.07068
O O_12_1 0.31201 0.29645 0.04108
Si Si2 0.43942 0.36189 0.03157
O O_22_1 0.51380 0.48620 0.03900
O O_23_1 0.46688 0.31672 0.07207
O O_24_1 0.46602 0.33233 -0.01568
Si Si3 0.44192 0.36499 0.11429
O O_33_1 0.54725 0.45275 0.12624
O O_34_1 0.37478 0.41906 0.10143
O O_35_1 0.40775 0.29464 0.15929
Si Si4 0.33465 0.47982 0.06886
O O_44_1 0.40248 0.59752 0.07891
O O_44_2 0.22262 0.44524 0.08392
Si Si5 0.43639 0.36672 0.20311
O O_55_1 0.39529 0.30925 0.25000
O O_55_2 0.55632 0.44368 0.20740
O O_56_1 0.38283 0.42747 0.19148
Si Si6 0.33250 0.49150 0.19900
O O_66_1 0.33194 0.50242 0.25000
O O_66_2 0.39971 0.60029 0.17744
O O_66_3 0.21930 0.43859 0.18069

_iza_sc_Energy_eV_TO2 = 0.241465

_iza_sc_FrameworkDensity = 22.335934

_iza_sc_avgTD10 = 729.167

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 77 106 142 185 236 294 353 410 469 541 
1 4 10 20 33 50 72 100 137 180 223 272 336 408 479 549 
1 4 9 17 28 41 59 86 122 163 206 255 316 387 461 537 
1 4 10 19 30 44 63 89 122 162 210 262 318 384 461 543 
1 4 8 14 24 36 50 72 107 152 199 247 303 370 444 521 
1 4 8 12 17 25 37 54 80 118 164 211 257 309 376 458

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.6_{2}
4.6.4.6_{2}.6.8_{3}
4.6_{2}.4.8.4.16_{4}
4.6.4.8_{3}.6.6_{2}
4.4.4.8.4.16_{4}
4.4.4.6.4.8

#MMJT_TO_anneal_parms 61 15.509816423 30.946706206 0.196857005 0.195853329 0.048143180 0.439418674 0.361886693 0.031574398 0.441924716 0.364989317 0.114287346 0.334649972 0.479819992 0.068862510 0.436390103 0.366723424 0.203105999 0.332504351 0.491498420 0.199004144 0.162145312 0.217951281 0.068195076 0.100246183 0.070675819 0.312013929 0.296445696 0.041078343 0.486201323 0.038996179 0.466877827 0.316724524 0.072067661 0.466022295 0.332331748 -0.015683651 0.452746400 0.126244517 0.374783717 0.419060290 0.101425224 0.407750184 0.294643771 0.159292639 0.597524626 0.078911003 0.445242335 0.083917407 0.395288413 0.309254084 0.443679213 0.207397411 0.382828621 0.427467680 0.191481410 0.331935513 0.502418360 0.600288061 0.177436496 0.438592374 0.180688114 0.241465147
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 35 3
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5