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194_6_100104771 Dupes Run TOTOPOL

Structure Data

Name

194_6_100104771

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

22.072

UC volume (Å³)

6524.153

avg. TD₁₀

976

Lattice Parameters

22.186

15.305

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 64 94 126 169 217 263 311 365 431 509 592
VS T1	4.5.4.6.6_{2}.8_{2}
CS T2	1 4 11 24 41 64 99 138 172 207 249 303 372 446 515 592
VS T2	4.5.6.8.8.8
CS T3	1 4 9 16 26 42 69 109 157 208 263 325 390 448 496 541
VS T3	4.6.4.6_{2}.4.8
CS T4	1 4 10 22 42 67 93 124 166 214 262 311 364 430 514 602
VS T4	4.5.4.8_{2}.6.8
CS T5	1 4 11 23 39 58 84 120 161 212 271 329 385 436 489 555
VS T5	4.8_{2}.5.8.6.6_{2}
CS T6	1 4 10 20 34 56 84 112 151 206 263 318 377 439 495 551
VS T6	4.5.4.6.6.8_{4}

Topological Spheres data

D_i	D_f	D_sf
7.39	4.64	2.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100104771_bgbmin.cif
# energy = 0.200933
#FD = 22.07 T-atoms/1000 Angstroms^3

_cell_length_a           22.1862
_cell_length_b           22.1862
_cell_length_c           15.3048
_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 0.38815 0.47196 0.00914
O O_11_1 0.42764 0.42764 0.00000
O O_11_2 0.44621 0.55379 0.02217
O O_12_1 0.33745 0.44362 0.09560
O O_13_1 0.46289 0.34401 0.07961
Si Si2 0.26226 0.39332 0.14281
O O_22_1 0.26995 0.39138 0.25000
O O_22_2 0.21307 0.42613 0.12280
O O_24_1 0.31589 0.22606 -0.09767
Si Si3 0.44318 0.28623 0.15598
O O_33_1 0.47421 0.32371 0.25000
O O_33_2 0.47710 0.23855 0.13145
O O_35_1 0.35877 0.23513 0.16716
Si Si4 0.27940 0.20987 0.00000
O O_44_1 0.20139 0.20139 0.00000
O O_44_2 0.27703 0.13852 0.03667
O O_45_1 0.32044 0.27909 0.06630
Si Si5 0.29834 0.25075 0.16351
O O_55_1 0.31061 0.30024 0.25000
O O_56_1 0.21750 0.18487 0.16089
Si Si6 0.13210 0.13071 0.15105
O O_66_1 0.11141 0.11157 0.25000
O O_66_2 0.08007 0.16014 0.11550
O O_66_3 0.11777 0.05889 0.10197

_iza_sc_Energy_eV_TO2 = 0.200933

_iza_sc_FrameworkDensity = 22.071830

_iza_sc_avgTD10 = 974.833

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 99 138 172 207 249 303 372 446 515 592 
1 4 10 22 42 67 93 124 166 214 262 311 364 430 514 602 
1 4 10 20 37 64 94 126 169 217 263 311 365 431 509 592 
1 4 11 23 39 58 84 120 161 212 271 329 385 436 489 555 
1 4 10 20 34 56 84 112 151 206 263 318 377 439 495 551 
1 4 9 16 26 42 69 109 157 208 263 325 390 448 496 541

loop_
_iza_sc_VertexSymbols
4.5.6.8.8.8
4.5.4.8_{2}.6.8
4.5.4.6.6_{2}.8_{2}
4.8_{2}.5.8.6.6_{2}
4.5.4.6.6.8_{4}
4.6.4.6_{2}.4.8

#MMJT_TO_anneal_parms 60 22.186202639 15.304796643 0.388150320 0.471957634 0.009144602 0.262258968 0.393315743 0.142809106 0.443180654 0.286229160 0.155979434 0.279396273 0.209866789 0.000000178 0.298342216 0.250745931 0.163509706 0.132097693 0.130709349 0.151045619 0.427635383 0.553791417 0.022165076 0.337449410 0.443621725 0.095596925 0.462887207 0.344009614 0.079608663 0.269953825 0.391375394 0.426134139 0.122803266 0.315886477 0.226062003 -0.097666563 0.474206936 0.323707509 0.238550603 0.131446451 0.358765229 0.235126021 0.167164512 0.201390054 0.138516677 0.036670611 0.320440995 0.279085124 0.066304094 0.310614192 0.300243962 0.217502944 0.184865053 0.160889293 0.111411700 0.111574533 0.160144309 0.115496089 0.058885284 0.101969560 0.200932585
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 37 2
# 2 0 4
# 3 7 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5