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119_4_885806 Dupes Run TOTOPOL

Structure Data

Name

119_4_885806

Type Code

AST

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

16.856

UC volume (Å³)

1186.511

avg. TD₁₀

743

Lattice Parameters

9.824

12.295

90.000

Topological Data

CS and VS

CS T1	1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414
VS T1	6.6.6.6.6.6
CS T2	1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427
VS T2	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
6.17	2.29	1.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_885806_bgbmin.cif
# energy = 0.055548
#FD = 16.86 T-atoms/1000 Angstroms^3

_cell_length_a           9.8237
_cell_length_b           9.8237
_cell_length_c           12.2948
_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 0.25000
O O_14_1 0.50000 0.13311 0.17282
Si Si2 0.00000 0.50000 0.25000
O O_23_1 0.13311 0.50000 0.17281
Si Si3 0.28554 0.50000 0.13093
O O_34_1 0.36497 0.36493 0.17312
O O_34_2 0.28372 0.50000 -0.00001
Si Si4 0.50000 0.28547 0.13093

_iza_sc_Energy_eV_TO2 = 0.055548

_iza_sc_FrameworkDensity = 16.856067

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6
6.6.6.6.6.6
4.6.4.6.4.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 15 9.823718818 12.294811996 0.285535661 0.130926793 0.285473881 0.130929877 0.133112934 0.172819369 0.133113718 0.172814942 0.364968453 0.364934334 0.173118186 0.283724821 -0.000006644 0.055548365
# Graph Descriptor
# 119
# 4
# 7 8 10 12 
# 4
# 0 0 3
# 1 0 2
# 2 0 3
# 2 6 3