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203_2_2651087 Dupes Run TOTOPOL

Structure Data

Name

203_2_2651087

Type Code

FAU

Spacegroup

203

F d -3:1

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

12.958

UC volume (Å³)

14817.511

avg. TD₁₀

580

Lattice Parameters

24.562

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327
VS T1	4.4.4.6.6.12

Topological Spheres data

D_i	D_f	D_sf
10.86	6.95	6.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_203_2_2651087_bgbmin.cif
# energy = 0.040180
#FD = 12.96 T-atoms/1000 Angstroms^3

_cell_length_a           24.5617
_cell_length_b           24.5617
_cell_length_c           24.5617
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d -3:1'
_symmetry_Int_Tables_number 203

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18198 0.08992 0.00000
O O_12_1 0.23654 0.12487 0.01432
O O_12_2 0.17218 0.04463 0.04463
O O_12_3 0.30986 0.19013 0.06196
O O_12_4 0.12922 0.12897 0.00000
Si Si2 0.25118 0.16012 0.06851

_iza_sc_Energy_eV_TO2 = 0.040180

_iza_sc_FrameworkDensity = 12.957620

_iza_sc_avgTD10 = 579.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.6.6.12

#MMJT_TO_anneal_parms 19 24.561713552 0.181983625 0.089916282 0.000000294 0.251182148 0.160119266 0.068514443 0.236544264 0.124870528 0.014321589 0.172184757 0.044633135 0.044628756 0.309860737 0.190132461 0.061961676 0.129221203 0.128972061 0.000001618 0.040180354
# Graph Descriptor
# 203
# 2
# 0 0 
# 4
# 0 0 1
# 0 47 1
# 0 50 1
# 0 59 1