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189_5_13186532 Dupes Run TOTOPOL

Structure Data

Name

189_5_13186532

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

21.137

UC volume (Å³)

2270.895

avg. TD₁₀

1012

Lattice Parameters

11.323

20.452

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578
VS T1	6.6.6.6.6.6_{2}
CS T2	1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600
VS T2	3.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
4.54	2.17	1.55

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_13186532_bgbmin.cif
# energy = 0.016011
#FD = 21.14 T-atoms/1000 Angstroms^3

_cell_length_a           11.3231
_cell_length_b           11.3231
_cell_length_c           20.4520
_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 0.49374 0.23771 0.25949
O O_11_1 0.59744 0.17864 0.26799
O O_12_1 0.42661 0.19896 0.18746
O O_13_1 0.37497 0.17203 0.31383
Si Si2 0.31880 0.16265 0.12860
O O_22_1 0.20841 0.20841 0.14846
O O_22_2 0.24078 0.00000 0.11419
O O_24_1 0.40033 0.24478 0.06424
Si Si3 0.30291 0.15167 0.38414
O O_33_1 0.17085 0.17085 0.37678
O O_33_2 0.25550 0.00000 0.41118
O O_35_1 0.40840 0.26316 0.43489
Si Si4 0.49452 0.27475 0.00000
O O_44_1 0.61471 0.43427 0.00000
Si Si5 0.49866 0.28716 0.50000
O O_55_1 0.55777 0.18317 0.50000

_iza_sc_Energy_eV_TO2 = 0.016011

_iza_sc_FrameworkDensity = 21.137230

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}
6.6.6.6.6.6_{2}
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 42 11.323050946 20.451991922 0.493735216 0.237706933 0.259493162 0.318795770 0.162646949 0.128601170 0.302905743 0.151674942 0.384139636 0.494524869 0.274748646 0.498657787 0.287156059 0.597444435 0.178639450 0.267990574 0.426614799 0.198958936 0.187459488 0.374972673 0.172028186 0.313825593 0.208414815 0.148459988 0.240775271 0.114192375 0.400327409 0.244778571 0.064240428 0.170848260 0.376776319 0.255504021 0.411180054 0.408397182 0.263162287 0.434892217 0.614714747 0.434271332 0.557767030 0.183170056 0.016011219
# Graph Descriptor
# 189
# 5
# 0 0 0 3 4 
# 11
# 0 2 0
# 0 0 1
# 0 0 2
# 1 25 1
# 1 26 1
# 1 0 3
# 2 25 2
# 2 26 2
# 2 0 4
# 3 2 3
# 4 2 4