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194_6_107307712 Dupes Run TOTOPOL

Structure Data

Name

194_6_107307712

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

21.773

UC volume (Å³)

6613.649

avg. TD₁₀

921

Lattice Parameters

22.314

15.337

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 58 84 115 156 206 255 306 363 420 487 570
VS T1	4.6.4.8.6_{2}.8
CS T2	1 4 9 17 31 53 81 116 160 204 243 285 339 414 503 588
VS T2	4.4.4.6_{2}.6_{2}.8
CS T3	1 4 11 22 38 60 84 117 158 196 243 297 357 435 511 577
VS T3	4.6.6.6_{2}.6.6_{2}
CS T4	1 4 9 17 31 53 81 115 157 204 252 301 354 416 491 576
VS T4	4.4.4.8.6.6
CS T5	1 4 10 20 34 54 81 114 152 192 236 292 356 420 491 567
VS T5	4.4.6_{2}.8.6_{3}.8
CS T6	1 4 10 19 33 57 87 117 148 186 236 294 355 421 497 579
VS T6	4.6.4.6_{3}.6_{2}.8_{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_107307712_bgbmin.cif
# energy = 0.811876
#FD = 21.77 T-atoms/1000 Angstroms^3

_cell_length_a           22.3141
_cell_length_b           22.3141
_cell_length_c           15.3374
_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 0.46899 0.38756 0.00002
O O_11_1 0.44269 0.44269 0.00000
O O_11_2 0.54262 0.45738 0.02257
O O_12_1 0.35320 0.43973 0.10169
O O_13_1 0.37198 0.51465 0.07058
Si Si2 0.27371 0.40850 0.14900
O O_22_1 0.27378 0.38242 0.25000
O O_22_2 0.22255 0.44511 0.14529
O O_24_1 0.34705 0.23675 -0.07962
Si Si3 0.33297 0.53177 0.00000
O O_33_1 0.39390 0.60610 -0.04799
O O_33_2 0.27128 0.54255 0.03568
O O_34_1 0.30654 0.45251 -0.04689
Si Si4 0.36891 0.28230 0.01116
O O_44_1 0.33423 0.33423 0.00000
O O_45_1 0.32506 0.23378 0.08454
Si Si5 0.27203 0.20474 0.15916
O O_55_1 0.30208 0.24631 0.25000
O O_55_2 0.25665 0.12833 0.16906
O O_56_1 0.20201 0.20136 0.13184
Si Si6 0.13181 0.13253 0.10457
O O_66_1 0.12610 0.12610 0.00000
O O_66_2 0.06956 0.13912 0.14505
O O_66_3 0.12538 0.06269 0.14485

_iza_sc_Energy_eV_TO2 = 0.811876

_iza_sc_FrameworkDensity = 21.773099

_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 22.314100211 15.337439057 0.468987356 0.387559987 0.000017230 0.273705401 0.408503254 0.149002590 0.332973720 0.531769325 0.000004767 0.368908124 0.282301983 0.011157338 0.272027981 0.204737867 0.159164764 0.131806263 0.132527163 0.104572995 0.442690440 0.457378049 0.022569719 0.353201327 0.439734115 0.101688434 0.371978458 0.514651912 0.070578273 0.273775665 0.382421424 0.445106379 0.145291192 0.347048493 0.236749953 -0.079615454 0.606101706 -0.047988751 0.542554783 0.035683505 0.306535905 0.452506409 -0.046894507 0.334232520 0.325063960 0.233782511 0.084540696 0.302082990 0.246308842 0.128325186 0.169062187 0.202011306 0.201362181 0.131839307 0.126101718 0.139119294 0.145053859 0.062689855 0.144846284 0.811876002
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 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