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189_5_3070550 Dupes Run TOTOPOL

Structure Data

Name

189_5_3070550

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

23.300

UC volume (Å³)

2575.154

avg. TD₁₀

739

Lattice Parameters

12.667

18.533

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 49 66 93 123 146 181 237 290 331 377 439
VS T1	4.4.4.8_{2}.6_{2}.8
CS T2	1 4 9 19 33 52 70 85 112 156 198 238 274 321 377 423
VS T2	3.4.8.10_{5}.8.10_{6}
CS T3	1 4 9 16 26 44 72 105 137 164 190 224 273 334 393 441
VS T3	4.4.4.6.6.12_{2}
CS T4	1 4 9 16 26 42 64 91 124 158 187 219 266 329 392 442
VS T4	4.6.4.6.4.8
CS T5	1 4 9 17 31 48 67 95 127 154 187 235 282 320 369 444
VS T5	4.4.4.10_{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 1.014

data_189_5_3070550_bgbmin.cif
# energy = 0.575694
#FD = 23.30 T-atoms/1000 Angstroms^3

_cell_length_a           12.6668
_cell_length_b           12.6668
_cell_length_c           18.5327
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.60058 0.20122 0.23129
O O_11_1 0.73187 0.27808 0.26334
O O_12_1 0.57474 0.19626 0.14648
O O_13_1 0.62676 0.11185 0.27437
Si Si2 0.56655 0.13309 0.07500
O O_22_1 0.55553 0.19608 0.00000
O O_22_2 0.45675 0.00000 0.07944
O O_24_1 0.71327 0.14491 0.07915
Si Si3 0.36474 0.23576 0.28121
O O_33_1 0.24788 0.24788 0.29089
O O_34_1 0.33317 0.15647 0.20420
O O_35_1 0.36726 0.16329 0.35589
Si Si4 0.30279 0.15731 0.11703
O O_44_1 0.19263 0.19263 0.11267
O O_44_2 0.24152 0.00000 0.09219
Si Si5 0.27748 0.13390 0.42465
O O_55_1 0.34434 0.13466 0.50000
O O_55_2 0.23449 0.23449 0.43025
O O_55_3 0.16010 0.00000 0.41413

_iza_sc_Energy_eV_TO2 = 0.575694

_iza_sc_FrameworkDensity = 23.299708

_iza_sc_avgTD10 = 738.400

loop_
_iza_sc_CoordinationSequence
1 4 9 19 33 52 70 85 112 156 198 238 274 321 377 423 
1 4 9 18 33 49 66 93 123 146 181 237 290 331 377 439 
1 4 9 17 31 48 67 95 127 154 187 235 282 320 369 444 
1 4 9 16 26 42 64 91 124 158 187 219 266 329 392 442 
1 4 9 16 26 44 72 105 137 164 190 224 273 334 393 441

loop_
_iza_sc_VertexSymbols
3.4.8.10_{5}.8.10_{6}
4.4.4.8_{2}.6_{2}.8
4.4.4.10_{2}.6.6_{2}
4.6.4.6.4.8
4.4.4.6.6.12_{2}

#MMJT_TO_anneal_parms 51 12.666781466 18.532652410 0.600584082 0.201216297 0.231292032 0.566545308 0.133092146 0.074999076 0.364739696 0.235755981 0.281210408 0.302788299 0.157307657 0.117028530 0.277476480 0.133898743 0.424649460 0.731874351 0.278079426 0.263340231 0.574737882 0.196260679 0.146476502 0.626761784 0.111848958 0.274366433 0.555525865 0.196075623 0.456750901 0.079442806 0.713267823 0.144907322 0.079147258 0.247883177 0.290890992 0.333167790 0.156470953 0.204204892 0.367261385 0.163292943 0.355891333 0.192628297 0.112668484 0.241524960 0.092186695 0.344338566 0.134659314 0.234486893 0.430249302 0.160098313 0.414126311 0.575694428
# Graph Descriptor
# 189
# 5
# 0 0 0 0 0 
# 14
# 0 2 0
# 0 0 1
# 0 2 2
# 1 5 1
# 1 26 1
# 1 2 3
# 2 25 2
# 2 0 3
# 2 0 4
# 3 25 3
# 3 26 3
# 4 6 4
# 4 25 4
# 4 26 4