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164_4_79812392 Dupes Run TOTOPOL

Structure Data

Name

164_4_79812392

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

19.435

UC volume (Å³)

411.632

avg. TD₁₀

1026

Lattice Parameters

5.258

17.194

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592
VS T2	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
3.53	2.62	2.62

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_79812392_bgbmin.cif
# energy = 0.164175
#FD = 19.43 T-atoms/1000 Angstroms^3

_cell_length_a           5.2577
_cell_length_b           5.2577
_cell_length_c           17.1944
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.09396
O O_11_1 0.00000 0.00000 1.00000
O O_13_1 0.33333 0.16667 0.87484
Si Si2 0.00000 0.00000 0.40605
O O_22_1 0.00000 0.00000 0.50000
O O_24_1 0.33333 0.16667 0.62517
Si Si3 0.66667 0.33333 0.84363
O O_34_1 0.66667 0.33333 0.75000
Si Si4 0.66667 0.33333 0.65637

_iza_sc_Energy_eV_TO2 = 0.164175

_iza_sc_FrameworkDensity = 19.434793

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 11 5.257710225 17.194365401 0.093956717 0.406045418 0.843625244 0.656373004 0.166667439 0.874835379 0.166665823 0.625165326 0.749999478 0.164174902
# Graph Descriptor
# 164
# 4
# 1 1 2 2 
# 5
# 0 15 0
# 0 16 2
# 1 16 1
# 1 16 3
# 2 0 3