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213_2_209263 Dupes Run TOTOPOL

Structure Data

Name

213_2_209263

Type Code

n/a

Spacegroup

213

P 41 3 2

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

20.079

UC volume (Å³)

2390.623

avg. TD₁₀

415

Lattice Parameters

13.371

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_213_2_209263_bgbmin.cif
# energy = 0.794586
#FD = 20.08 T-atoms/1000 Angstroms^3

_cell_length_a           13.3712
_cell_length_b           13.3712
_cell_length_c           13.3712
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 3 2'
_symmetry_Int_Tables_number 213

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23779 0.40713 0.28006
O O_11_1 0.31317 0.34850 0.19773
O O_11_2 0.29504 0.45496 0.37500
O O_12_1 0.16159 0.50132 0.23189
Si Si2 0.35298 0.47563 0.06133
O O_22_1 0.28725 0.63370 0.28949
O O_22_2 0.29870 0.54870 0.12500

_iza_sc_Energy_eV_TO2 = 0.794586

_iza_sc_FrameworkDensity = 20.078503

_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 13.371187130 0.237794821 0.407128846 0.280060727 0.352982008 0.475626800 0.061327147 0.313170792 0.348504236 0.197727126 0.454962048 0.161592996 0.501320622 0.231893513 0.287249900 0.633697075 0.289486044 0.548695376 0.794585695
# Graph Descriptor
# 213
# 2
# 0 0 
# 5
# 0 7 0
# 0 26 0
# 0 25 1
# 1 12 1
# 1 25 1