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118_2_201090 Dupes Run TOTOPOL

Structure Data

Name

118_2_201090

Type Code

cri

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.460

UC volume (Å³)

205.545

avg. TD₁₀

982

Lattice Parameters

5.258

7.436

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
3.47	2.56	2.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_201090_bgbmin.cif
# energy = 0.241787
#FD = 19.46 T-atoms/1000 Angstroms^3

_cell_length_a           5.2577
_cell_length_b           5.2577
_cell_length_c           7.4356
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 1.00000 0.00000
O O_12_1 0.00000 0.75000 0.12500
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.241787

_iza_sc_FrameworkDensity = 19.460459

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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}

#MMJT_TO_anneal_parms 5 5.257709122 7.435561888 0.000004123 0.750000997 0.125001343 0.241787334
# Graph Descriptor
# 118
# 2
# 9 12 
# 1
# 0 0 1