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191_5_246395 Dupes Run TOTOPOL

Structure Data

Name

191_5_246395

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.194

UC volume (Å³)

5583.183

avg. TD₁₀

786

Lattice Parameters

17.553

20.925

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464
VS T1	4.6.4.6.6.6
CS T2	1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440
VS T2	4.6.4.6.6.12

Topological Spheres data

D_i	D_f	D_sf
8.60	7.28	1.99

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_246395_bgbmin.cif
# energy = 0.017591
#FD = 17.19 T-atoms/1000 Angstroms^3

_cell_length_a           17.5527
_cell_length_b           17.5527
_cell_length_c           20.9249
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48865 0.15846 0.12258
O O_11_1 0.57067 0.14133 0.12904
O O_11_2 0.52480 0.26240 0.11156
O O_12_1 0.43113 0.12644 0.18713
O O_14_1 0.42841 0.10322 0.06294
Si Si2 0.36988 0.09907 0.24975
O O_22_1 0.33311 0.16655 0.25932
O O_22_2 0.28774 0.00000 0.24110
O O_23_1 0.42658 0.10272 0.31159
Si Si3 0.48450 0.15273 0.37379
O O_33_1 0.57360 0.14721 0.37313
O O_33_2 0.50961 0.25481 0.37298
O O_35_1 0.42938 0.10537 0.43712
Si Si4 0.37157 0.09591 0.00000
O O_44_1 0.28250 0.00000 0.00000
O O_44_2 0.34655 0.17327 0.00000
Si Si5 0.37205 0.09670 0.50000
O O_55_1 0.28407 0.00000 0.50000
O O_55_2 0.34496 0.17248 0.50000

_iza_sc_Energy_eV_TO2 = 0.017591

_iza_sc_FrameworkDensity = 17.194448

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.12
4.6.4.6.6.6
4.6.4.6.6.12
4.6.4.6.6.12

#MMJT_TO_anneal_parms 43 17.552721129 20.924903460 0.488645882 0.158460032 0.122580125 0.369880520 0.099069632 0.249749711 0.484502448 0.152734463 0.373786457 0.371573857 0.095914916 0.372050451 0.096695108 0.141331693 0.129039126 0.262402418 0.111559596 0.431133634 0.126440036 0.187129962 0.428407359 0.103222010 0.062936320 0.166553204 0.259323829 0.287736402 0.241100168 0.426583639 0.102721295 0.311591004 0.147205751 0.373130175 0.254806441 0.372979481 0.429378240 0.105369854 0.437121123 0.282502781 0.173274804 0.284074466 0.172481192 0.017590803
# Graph Descriptor
# 191
# 5
# 0 0 0 14 15 
# 14
# 0 46 0
# 0 47 0
# 0 0 1
# 0 0 3
# 1 47 1
# 1 49 1
# 1 0 2
# 2 46 2
# 2 47 2
# 2 0 4
# 3 11 3
# 3 23 3
# 4 12 4
# 4 24 4