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194_6_100561323 Dupes Run TOTOPOL

Structure Data

Name

194_6_100561323

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

21.367

UC volume (Å³)

6739.468

avg. TD₁₀

889

Lattice Parameters

22.515

15.351

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 24 41 63 88 122 166 217 278 346 405 450 495
VS T1	4.4.4.6_{2}.6_{2}.8
CS T2	1 4 10 19 32 51 73 103 145 193 248 309 364 412 469 542
VS T2	4.6_{2}.4.8_{2}.6.6_{2}
CS T3	1 4 10 22 40 60 86 125 170 208 239 283 354 437 511 572
VS T3	4.6.4.8.8.8
CS T4	1 4 10 21 36 55 82 115 154 203 251 297 355 426 504 580
VS T4	4.6.4.8_{2}.8.8
CS T5	1 4 8 15 29 48 71 100 134 178 237 299 350 394 451 539
VS T5	4.4.4.4.8.12_{3}
CS T6	1 4 9 18 36 66 102 133 159 195 252 320 379 425 478 561
VS T6	4.4.4.8.6.8

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_100561323_bgbmin.cif
# energy = 0.846980
#FD = 21.37 T-atoms/1000 Angstroms^3

_cell_length_a           22.5153
_cell_length_b           22.5153
_cell_length_c           15.3511
_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 0.47636 0.39473 0.01091
O O_11_1 0.44161 0.44161 0.00000
O O_11_2 0.55379 0.44621 0.04987
O O_12_1 0.42214 0.34239 0.08375
O O_13_1 0.48100 0.35527 -0.07902
Si Si2 0.35827 0.32216 0.15562
O O_22_1 0.39246 0.34663 0.25000
O O_24_1 0.31300 0.24078 0.15401
O O_25_1 0.30124 0.34961 0.14095
Si Si3 0.33481 0.52647 0.14579
O O_33_1 0.33538 0.50731 0.25000
O O_33_2 0.39334 0.60666 0.13295
O O_33_3 0.25886 0.51772 0.12282
Si Si4 0.27814 0.21302 0.06109
O O_44_1 0.28156 0.28156 0.00000
O O_44_2 0.30022 0.15011 0.03413
O O_46_1 0.19804 0.17477 0.07755
Si Si5 0.21467 0.30349 0.15563
O O_55_1 0.20236 0.26925 0.25000
O O_55_2 0.17338 0.34676 0.15202
O O_56_1 0.24032 0.17720 -0.08942
Si Si6 0.19430 0.15726 0.00000
O O_66_1 0.11332 0.11332 0.00000
O O_66_2 0.17896 0.08948 -0.04141

_iza_sc_Energy_eV_TO2 = 0.846980

_iza_sc_FrameworkDensity = 21.366740

_iza_sc_avgTD10 = 887.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 60 86 125 170 208 239 283 354 437 511 572 
1 4 10 21 36 55 82 115 154 203 251 297 355 426 504 580 
1 4 9 18 36 66 102 133 159 195 252 320 379 425 478 561 
1 4 10 19 32 51 73 103 145 193 248 309 364 412 469 542 
1 4 8 15 29 48 71 100 134 178 237 299 350 394 451 539 
1 4 9 15 24 41 63 88 122 166 217 278 346 405 450 495

loop_
_iza_sc_VertexSymbols
4.6.4.8.8.8
4.6.4.8_{2}.8.8
4.4.4.8.6.8
4.6_{2}.4.8_{2}.6.6_{2}
4.4.4.4.8.12_{3}
4.4.4.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 59 22.515252111 15.351116675 0.476358770 0.394734298 0.010905434 0.358265400 0.322159559 0.155619378 0.334812855 0.526470156 0.145791010 0.278144249 0.213018551 0.061094153 0.214671964 0.303485041 0.155631127 0.194296124 0.157259786 0.000004882 0.441613458 0.446210228 0.049871803 0.422138417 0.342390670 0.083753703 0.481000850 0.355266411 -0.079023085 0.392455623 0.346628371 0.313004777 0.240780453 0.154007799 0.301241144 0.349609811 0.140945102 0.335383010 0.507310196 0.606658706 0.132953699 0.517715204 0.122822521 0.281560551 0.150109034 0.034130543 0.198043751 0.174769802 0.077548218 0.202361685 0.269248526 0.346764568 0.152017242 0.240316399 0.177200404 -0.089417388 0.113315824 0.089478019 -0.041414359 0.846980429
# 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 0 3
# 1 0 4
# 2 26 2
# 2 34 2
# 2 35 2
# 3 7 3
# 3 37 3
# 3 7 5
# 4 26 4
# 4 35 4
# 4 7 5
# 5 7 5
# 5 37 5