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189_5_7987379 Dupes Run TOTOPOL

Structure Data

Name

189_5_7987379

Type Code

IRR

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

11.571

UC volume (Å³)

4493.803

avg. TD₁₀

553

Lattice Parameters

19.209

14.064

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 25 32 48 74 94 108 136 174 205 239 290 330
VS T1	4.5.4.6_{2}.4.12
CS T2	1 4 12 16 24 38 51 65 92 120 143 167 204 249 268 315
VS T2	5.12.5.12.5_{2}.6
CS T3	1 4 8 14 24 34 49 66 81 113 154 181 193 217 274 330
VS T3	3.12_{2}.4.5.4.5
CS T4	1 4 12 18 18 31 59 67 75 117 144 148 188 265 282 270
VS T4	5_{2}.6_{2}.5_{2}.6_{2}.5_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
14.63	11.93	5.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_7987379_bgbmin.cif
# energy = 0.016004
#FD = 11.57 T-atoms/1000 Angstroms^3

_cell_length_a           19.2085
_cell_length_b           19.2085
_cell_length_c           14.0636
_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 0.56456 0.28414 0.10441
O O_11_1 0.62267 0.38069 0.11518
O O_11_2 0.52284 0.26408 0.00000
O O_12_1 0.49654 0.25111 0.18653
Si Si2 0.49113 0.24455 0.30142
O O_23_1 0.45622 0.30022 0.34159
O O_24_1 0.43314 0.15127 0.33181
O O_25_1 0.57749 0.27226 0.34535
Si Si3 0.47591 0.38627 0.38570
O O_33_1 0.47985 0.38196 0.50000
O O_33_2 0.40558 0.40558 0.35637
O O_34_1 0.54241 0.10422 0.34655
Si Si4 0.45811 0.09254 0.38808
O O_44_1 0.46860 0.11536 0.50000
O O_44_2 0.38773 0.00000 0.37439
Si Si5 0.66667 0.33333 0.38467
O O_55_1 0.66667 0.33333 0.50000

_iza_sc_Energy_eV_TO2 = 0.016004

_iza_sc_FrameworkDensity = 11.571476

_iza_sc_avgTD10 = 552.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 34 49 66 81 113 154 181 193 217 274 330 
1 4 12 16 24 38 51 65 92 120 143 167 204 249 268 315 
1 4 9 17 25 32 48 74 94 108 136 174 205 239 290 330 
1 4 9 17 25 32 48 74 94 108 136 174 205 239 290 330 
1 4 12 18 18 31 59 67 75 117 144 148 188 265 282 270

loop_
_iza_sc_VertexSymbols
3.12_{2}.4.5.4.5
5.12.5.12.5_{2}.6
4.5.4.6_{2}.4.12
4.5.4.6_{2}.4.12
5_{2}.6_{2}.5_{2}.6_{2}.5_{2}.6_{2}

#MMJT_TO_anneal_parms 43 19.208545241 14.063550898 0.564562022 0.284144207 0.104414440 0.491125711 0.244548571 0.301423547 0.475910053 0.386266751 0.385696700 0.458110606 0.092537944 0.388082060 0.384671489 0.622670648 0.380685311 0.115183937 0.522836209 0.264075584 0.496538505 0.251109900 0.186528521 0.456223838 0.300219339 0.341594899 0.433141059 0.151267209 0.331810959 0.577489199 0.272256009 0.345352856 0.479852149 0.381959592 0.405584088 0.356369497 0.542409554 0.104224960 0.346551801 0.468599318 0.115361884 0.387729444 0.374390797 0.016004292
# Graph Descriptor
# 189
# 5
# 0 0 0 0 2 
# 12
# 0 2 0
# 0 5 0
# 0 0 1
# 1 0 2
# 1 0 3
# 1 0 4
# 2 6 2
# 2 25 2
# 2 4 3
# 3 6 3
# 3 26 3
# 4 6 4