Viewer

194_6_95231208 Dupes Run TOTOPOL

Structure Data

Name

194_6_95231208

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.36

FD (T/1000 Å³)

21.409

UC volume (Å³)

6726.178

avg. TD₁₀

828

Lattice Parameters

16.475

28.614

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 45 68 93 124 171 235 300 357 417 499 605
VS T1	4.4.4.6.6.14
CS T2	1 4 8 13 23 44 80 128 178 222 264 319 399 498 594 673
VS T2	4.4.4.4.6.12
CS T3	1 4 10 22 39 56 75 107 160 223 278 327 387 471 572 661
VS T3	4.6.4.8_{3}.8.12_{3}
CS T4	1 4 8 12 17 27 46 72 103 143 197 262 327 391 463 550
VS T4	4.4.4.4.6.14
CS T5	1 4 10 20 35 60 97 140 182 222 272 344 431 513 583 661
VS T5	4.6.4.8_{2}.6.12
CS T6	1 4 8 11 13 18 32 59 96 136 180 238 313 391 461 533
VS T6	4.4.4.4.6.14

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_95231208_bgbmin.cif
# energy = 0.362212
#FD = 21.41 T-atoms/1000 Angstroms^3

_cell_length_a           16.4751
_cell_length_b           16.4751
_cell_length_c           28.6142
_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 0.38147 0.41488 0.05386
O O_11_1 0.38951 0.38951 0.00000
O O_11_2 0.49070 0.50930 0.07279
O O_12_1 0.30668 0.44637 0.04749
O O_13_1 0.30534 0.30835 0.08358
Si Si2 0.32825 0.50108 0.00000
O O_22_1 0.43550 0.56450 -0.00109
O O_22_2 0.28199 0.56398 0.00161
O O_24_1 0.30568 0.44878 -0.05121
Si Si3 0.20209 0.20609 0.10179
O O_33_1 0.09991 0.19982 0.08410
O O_33_2 0.20407 0.10203 0.09607
O O_35_1 0.20735 0.23263 0.15638
Si Si4 0.49039 0.33273 0.10433
O O_44_1 0.60011 0.39989 0.10194
O O_44_2 0.47763 0.23882 0.12042
O O_46_1 0.44204 0.35849 0.14980
Si Si5 0.17183 0.17560 0.20336
O O_55_1 0.20724 0.24113 0.25000
O O_55_2 0.05838 0.11677 0.20217
O O_55_3 0.21399 0.10700 0.20402
Si Si6 0.48229 0.33771 0.20156
O O_66_1 0.44391 0.36211 0.25000
O O_66_2 0.59602 0.40398 0.20125
O O_66_3 0.45533 0.22766 0.20568

_iza_sc_Energy_eV_TO2 = 0.362212

_iza_sc_FrameworkDensity = 21.408981

_iza_sc_avgTD10 = 827.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 56 75 107 160 223 278 327 387 471 572 661 
1 4 9 16 27 45 68 93 124 171 235 300 357 417 499 605 
1 4 10 20 35 60 97 140 182 222 272 344 431 513 583 661 
1 4 8 12 17 27 46 72 103 143 197 262 327 391 463 550 
1 4 8 13 23 44 80 128 178 222 264 319 399 498 594 673 
1 4 8 11 13 18 32 59 96 136 180 238 313 391 461 533

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.8.12_{3}
4.4.4.6.6.14
4.6.4.8_{2}.6.12
4.4.4.4.6.14
4.4.4.4.6.12
4.4.4.4.6.14

#MMJT_TO_anneal_parms 62 16.475059062 28.614219251 0.381465865 0.414877794 0.053857305 0.328247114 0.501082960 0.000000009 0.202089808 0.206093038 0.101791306 0.490392839 0.332732509 0.104332852 0.171831537 0.175598692 0.203358083 0.482293319 0.337711466 0.201562383 0.389505620 0.509299128 0.072789001 0.306675324 0.446370083 0.047490707 0.305341220 0.308345189 0.083578687 0.564496298 -0.001090251 0.563977300 0.001605160 0.305679922 0.448775052 -0.051208136 0.199815324 0.084102201 0.102034024 0.096066560 0.207352199 0.232626558 0.156380924 0.399887663 0.101939453 0.238816622 0.120420441 0.442040440 0.358493659 0.149799032 0.207243027 0.241134830 0.116766202 0.202172931 0.106996804 0.204016033 0.443913596 0.362111651 0.403984460 0.201251472 0.227664922 0.205677714 0.362212236
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 7 3
# 2 35 2
# 2 37 2
# 2 0 4
# 3 34 3
# 3 37 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5