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119_4_884463 Dupes Run TOTOPOL

Structure Data

Name

119_4_884463

Type Code

cri

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

19.514

UC volume (Å³)

614.939

avg. TD₁₀

982

Lattice Parameters

5.253

22.286

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
3.46	2.55	2.55

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_884463_bgbmin.cif
# energy = 0.148621
#FD = 19.51 T-atoms/1000 Angstroms^3

_cell_length_a           5.2529
_cell_length_b           5.2529
_cell_length_c           22.2861
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.00000 0.08324
O O_12_1 0.50000 0.25000 0.12500
O O_13_1 0.25081 0.00000 0.04177
Si Si2 0.50000 0.50000 0.16676
O O_24_1 0.25081 0.50000 0.20823
Si Si3 0.00000 0.00000 0.00000
Si Si4 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.148621

_iza_sc_FrameworkDensity = 19.514042

_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 
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}
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 10 5.252907909 22.286118878 0.083243534 0.166756512 0.249997885 0.125000451 0.250806782 0.041769657 0.250807058 0.208230411 0.148620889
# Graph Descriptor
# 119
# 4
# 3 4 5 8 
# 3
# 0 0 1
# 0 0 2
# 1 0 3