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214_2_17242401 Dupes Run TOTOPOL

Structure Data

Name

214_2_17242401

Type Code

n/a

Spacegroup

214

I 41 3 2

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

2.863

UC volume (Å³)

25152.469

avg. TD₁₀

Lattice Parameters

29.299

90.000

Topological Data

CS and VS

CS T1	1 4 3 6 8 6 6 12 16 12 12 24 32 24 24 48
VS T1	3.3.3.0.3.0
CS T2	1 4 6 5 4 8 12 10 8 16 24 20 16 32 48 40
VS T2	3.3.0.0.0.0

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_214_2_17242401_bgbmin.cif
# energy = 0.863454
#FD = 2.86 T-atoms/1000 Angstroms^3

_cell_length_a           29.2995
_cell_length_b           29.2995
_cell_length_c           29.2995
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08983 0.00001 0.20393
O O_11_1 0.05603 0.00000 0.25000
O O_11_2 0.12500 -0.04537 0.20463
O O_11_3 0.12500 0.03110 0.21890
O O_12_1 0.09159 0.03750 0.16216
Si Si2 0.12500 0.08344 0.16656
O O_22_1 0.08873 0.12500 0.16127

_iza_sc_Energy_eV_TO2 = 0.863454

_iza_sc_FrameworkDensity = 2.862540

_iza_sc_avgTD10 = 90.000

loop_
_iza_sc_CoordinationSequence
1 4 3 6 8 6 6 12 16 12 12 24 32 24 24 48 
1 4 6 5 4 8 12 10 8 16 24 20 16 32 48 40

loop_
_iza_sc_VertexSymbols
3.3.3.0.3.0
3.3.0.0.0.0

#MMJT_TO_anneal_parms 12 29.299508114 0.089828932 0.000006312 0.203930395 0.166558225 0.056034962 0.204626212 0.218899605 0.091586188 0.037501497 0.162161881 0.161273636 0.863454472
# Graph Descriptor
# 214
# 2
# 0 6 
# 5
# 0 4 0
# 0 29 0
# 0 32 0
# 0 0 1
# 1 5 1