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189_5_2855642 Dupes Run TOTOPOL

Structure Data

Name

189_5_2855642

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

15.607

UC volume (Å³)

3844.311

avg. TD₁₀

739

Lattice Parameters

15.442

18.616

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 48 67 95 127 154 187 235 282 320 369 444
VS T1	4.4.4.10_{2}.6.6_{2}
CS T2	1 4 9 16 26 42 64 91 124 158 187 219 266 329 392 442
VS T2	4.6.4.6.4.8
CS T3	1 4 9 19 33 52 70 85 112 156 198 238 274 321 377 423
VS T3	3.4.8.10_{5}.8.10_{6}
CS T4	1 4 9 16 26 44 72 105 137 164 190 224 273 334 393 441
VS T4	4.4.4.6.6.12_{2}
CS T5	1 4 9 18 33 49 66 93 123 146 181 237 290 331 377 439
VS T5	4.4.4.8_{2}.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
7.36	6.39	3.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_2855642_bgbmin.cif
# energy = 0.004179
#FD = 15.61 T-atoms/1000 Angstroms^3

_cell_length_a           15.4419
_cell_length_b           15.4419
_cell_length_c           18.6160
_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 0.54507 0.23894 0.20856
O O_11_1 0.58252 0.35758 0.21353
O O_12_1 0.48934 0.19505 0.13282
O O_13_1 0.46916 0.18089 0.27436
Si Si2 0.40280 0.11029 0.08306
O O_22_1 0.43868 0.13063 0.00000
O O_22_2 0.38131 0.00000 0.10662
O O_24_1 0.30124 0.11552 0.09205
Si Si3 0.34913 0.11685 0.28604
O O_33_1 0.31130 0.00000 0.27172
O O_34_1 0.29458 0.15455 0.22991
O O_35_1 0.32220 0.13170 0.36754
Si Si4 0.22983 0.11357 0.15655
O O_44_1 0.18453 0.18453 0.13502
O O_44_2 0.13918 0.00000 0.16868
Si Si5 0.22889 0.11497 0.41723
O O_55_1 0.26541 0.13928 0.50000
O O_55_2 0.18939 0.18939 0.39101
O O_55_3 0.13913 0.00000 0.41042

_iza_sc_Energy_eV_TO2 = 0.004179

_iza_sc_FrameworkDensity = 15.607473

_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 15.441893514 18.616023973 0.545073160 0.238939213 0.208558733 0.402799328 0.110294648 0.083062891 0.349128739 0.116851445 0.286036362 0.229825716 0.113573262 0.156554494 0.228890686 0.114967694 0.417229635 0.582521904 0.357575030 0.213526558 0.489343684 0.195049740 0.132815886 0.469158747 0.180888439 0.274358195 0.438678472 0.130632669 0.381305890 0.106622104 0.301244457 0.115519683 0.092051698 0.311298996 0.271715575 0.294579723 0.154554864 0.229905266 0.322204771 0.131698614 0.367536387 0.184527494 0.135015852 0.139184476 0.168681099 0.265407589 0.139277611 0.189386007 0.391013259 0.139132884 0.410419924 0.004178967
# Graph Descriptor
# 189
# 5
# 0 0 0 0 0 
# 14
# 0 2 0
# 0 0 1
# 0 0 2
# 1 5 1
# 1 26 1
# 1 0 3
# 2 26 2
# 2 0 3
# 2 0 4
# 3 25 3
# 3 26 3
# 4 6 4
# 4 25 4
# 4 26 4