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199_2_374786 Dupes Run TOTOPOL

Structure Data

Name

199_2_374786

Type Code

n/a

Spacegroup

199

I 21 3

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

20.004

UC volume (Å³)

2399.592

avg. TD₁₀

415

Lattice Parameters

13.388

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240
VS T1	3.6_{2}.4.6_{2}.4.20_{131}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_199_2_374786_bgbmin.cif
# energy = 0.928343
#FD = 20.00 T-atoms/1000 Angstroms^3

_cell_length_a           13.3879
_cell_length_b           13.3879
_cell_length_c           13.3879
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49999 0.37191 0.05016
O O_11_1 0.50000 0.25000 0.09662
O O_11_2 0.08285 0.42246 0.03338
O O_12_1 0.40310 0.17032 0.00001
Si Si2 0.18492 0.22506 0.06335
O O_22_1 0.25000 0.30635 0.00000
O O_22_2 0.26249 0.15542 0.12393

_iza_sc_Energy_eV_TO2 = 0.928343

_iza_sc_FrameworkDensity = 20.003615

_iza_sc_avgTD10 = 414.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240 
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.20_{131}
3.6_{2}.4.6_{2}.4.20_{131}

#MMJT_TO_anneal_parms 18 13.387852401 0.499993772 0.371907521 0.050155751 0.184920160 0.225062588 0.063348118 0.096615882 0.082846756 0.422462999 0.033383871 0.403103989 0.170315085 0.000013777 0.306350928 0.262492162 0.155423895 0.123927473 0.928343358
# Graph Descriptor
# 199
# 2
# 0 0 
# 5
# 0 6 0
# 0 24 0
# 0 10 1
# 1 9 1
# 1 13 1