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194_4_101672 Dupes Run TOTOPOL

Structure Data

Name

194_4_101672

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.987

UC volume (Å³)

3202.093

avg. TD₁₀

933

Lattice Parameters

11.477

28.069

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 66 93 109 134 190 252 297 345 409 476 544
VS T1	4.5.4.5.4.5
CS T2	1 4 11 22 40 66 91 115 150 199 254 303 349 408 482 558
VS T2	4.5.5.8.5.8
CS T3	1 4 9 17 31 55 87 119 151 192 244 298 349 406 476 550
VS T3	4.4.4.5.6.8
CS T4	1 4 11 23 39 60 87 122 160 199 242 292 354 420 483 550
VS T4	4.8.5.6.5.8

Topological Spheres data

D_i	D_f	D_sf
5.19	2.66	1.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_101672_bgbmin.cif
# energy = 0.004255
#FD = 19.99 T-atoms/1000 Angstroms^3

_cell_length_a           11.4773
_cell_length_b           11.4773
_cell_length_c           28.0688
_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 0.26245 0.26404 0.05337
O O_11_1 0.31738 0.31738 0.00000
O O_11_2 0.10071 0.20143 0.05476
O O_11_3 0.29857 0.14929 0.06813
O O_12_1 0.33290 0.38812 0.09072
Si Si2 0.33364 0.40518 0.14812
O O_22_1 0.44014 0.55986 0.16216
O O_22_2 0.18388 0.36777 0.16580
O O_24_1 0.37917 0.30602 0.17322
Si Si3 0.00000 0.00000 0.19248
O O_33_1 0.00000 0.00000 0.25000
O O_34_1 0.15286 0.07643 0.17271
Si Si4 0.30422 0.15211 0.19244
O O_44_1 0.30294 0.15147 0.25000

_iza_sc_Energy_eV_TO2 = 0.004255

_iza_sc_FrameworkDensity = 19.986792

_iza_sc_avgTD10 = 932.438

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 55 87 119 151 192 244 298 349 406 476 550 
1 4 11 23 39 60 87 122 160 199 242 292 354 420 483 550 
1 4 9 18 36 66 93 109 134 190 252 297 345 409 476 544 
1 4 11 22 40 66 91 115 150 199 254 303 349 408 482 558

loop_
_iza_sc_VertexSymbols
4.4.4.5.6.8
4.8.5.6.5.8
4.5.4.5.4.5
4.5.5.8.5.8

#MMJT_TO_anneal_parms 29 11.477334215 28.068822248 0.262448696 0.264041369 0.053373212 0.333642081 0.405182919 0.148116318 0.192476006 0.152111862 0.192435391 0.317381839 0.201426412 0.054759371 0.149286243 0.068131309 0.332896649 0.388122607 0.090717144 0.559864400 0.162155366 0.367767104 0.165803455 0.379173628 0.306023522 0.173217523 0.076430815 0.172709264 0.151470542 0.004254800
# Graph Descriptor
# 194
# 4
# 0 0 1 16 
# 10
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 3
# 2 14 2
# 2 0 3
# 3 18 3