Viewer

194_6_94251161 Dupes Run TOTOPOL

Structure Data

Name

194_6_94251161

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

22.126

UC volume (Å³)

6508.187

avg. TD₁₀

921

Lattice Parameters

21.617

16.081

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 53 81 115 157 204 252 301 354 416 491 576
VS T1	4.4.4.8.6.6
CS T2	1 4 10 20 34 54 81 114 152 192 236 292 356 420 491 567
VS T2	4.4.6_{2}.8.6_{3}.8
CS T3	1 4 10 19 33 57 87 117 148 186 236 294 355 421 497 579
VS T3	4.6.4.6_{3}.6_{2}.8_{2}
CS T4	1 4 10 21 37 58 84 115 156 206 255 306 363 420 487 570
VS T4	4.6.4.8.6_{2}.8
CS T5	1 4 9 17 31 53 81 116 160 204 243 285 339 414 503 588
VS T5	4.4.4.6_{2}.6_{2}.8
CS T6	1 4 11 22 38 60 84 117 158 196 243 297 357 435 511 577
VS T6	4.6.6.6_{2}.6.6_{2}

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_94251161_bgbmin.cif
# energy = 0.296054
#FD = 22.13 T-atoms/1000 Angstroms^3

_cell_length_a           21.6175
_cell_length_b           21.6175
_cell_length_c           16.0812
_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 0.41182 0.46634 0.08762
O O_11_1 0.43864 0.43864 0.00000
O O_11_2 0.48377 0.51623 0.14118
O O_12_1 0.34547 0.41070 0.15001
O O_13_1 0.37236 0.51294 0.07607
Si Si2 0.25532 0.38003 0.16229
O O_22_1 0.23113 0.33332 0.25000
O O_22_2 0.21517 0.43035 0.16240
O O_24_1 0.33722 0.22954 -0.07491
Si Si3 0.33711 0.52428 0.00000
O O_33_1 0.40363 0.59637 -0.04621
O O_33_2 0.26647 0.53295 0.02087
O O_34_1 0.31294 0.44587 -0.04042
Si Si4 0.36072 0.27618 0.01138
O O_44_1 0.32715 0.32715 0.00000
O O_45_1 0.32082 0.23013 0.08607
Si Si5 0.27656 0.20822 0.16686
O O_55_1 0.31872 0.25217 0.25000
O O_55_2 0.25680 0.12840 0.17419
O O_56_1 0.20292 0.20613 0.15483
Si Si6 0.14416 0.14493 0.09524
O O_66_1 0.16719 0.16719 0.00000
O O_66_2 0.07114 0.14228 0.11341
O O_66_3 0.13150 0.06575 0.11346

_iza_sc_Energy_eV_TO2 = 0.296054

_iza_sc_FrameworkDensity = 22.125892

_iza_sc_avgTD10 = 920.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 53 81 116 160 204 243 285 339 414 503 588 
1 4 10 20 34 54 81 114 152 192 236 292 356 420 491 567 
1 4 10 19 33 57 87 117 148 186 236 294 355 421 497 579 
1 4 11 22 38 60 84 117 158 196 243 297 357 435 511 577 
1 4 10 21 37 58 84 115 156 206 255 306 363 420 487 570 
1 4 9 17 31 53 81 115 157 204 252 301 354 416 491 576

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.6_{2}.8
4.4.6_{2}.8.6_{3}.8
4.6.4.6_{3}.6_{2}.8_{2}
4.6.6.6_{2}.6.6_{2}
4.6.4.8.6_{2}.8
4.4.4.8.6.6

#MMJT_TO_anneal_parms 59 21.617513607 16.081242368 0.411821585 0.466339581 0.087620764 0.255317293 0.380032151 0.162287503 0.337106923 0.524277549 0.000000039 0.360724527 0.276176385 0.011377704 0.276560645 0.208221079 0.166859343 0.144160762 0.144932386 0.095235641 0.438643606 0.516230714 0.141179973 0.345468815 0.410698694 0.150012485 0.372359992 0.512941080 0.076070621 0.231132399 0.333317620 0.430349931 0.162398052 0.337216776 0.229542852 -0.074911040 0.596365766 -0.046211870 0.532947941 0.020866251 0.312940908 0.445870698 -0.040418615 0.327145871 0.320815524 0.230132153 0.086071583 0.318718986 0.252173559 0.128401127 0.174185149 0.202919616 0.206126448 0.154828775 0.167190461 0.142279962 0.113409995 0.065751896 0.113460695 0.296054457
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 35 2
# 2 7 3
# 3 7 3
# 3 0 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5