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229_4_238029 Dupes Run TOTOPOL

Structure Data

Name

229_4_238029

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.56

FD (T/1000 Å³)

2.916

UC volume (Å³)

53491.438

avg. TD₁₀

102

Lattice Parameters

37.679

90.000

Topological Data

CS and VS

CS T1	1 4 4 4 8 12 12 8 10 12 12 20 32 36 28 28
VS T1	3.3.0.0.0.0
CS T2	1 4 4 7 10 7 9 12 12 14 21 24 20 24 33 36
VS T2	3.4.3.0.3.0
CS T3	1 4 4 6 8 10 10 11 10 11 16 22 28 30 32 31
VS T3	3.3.3.0.3.0
CS T4	1 4 8 9 7 7 8 10 16 22 22 19 20 23 28 42
VS T4	4.4.4.0.4.0

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_229_4_238029_bgbmin.cif
# energy = 0.557540
#FD = 2.92 T-atoms/1000 Angstroms^3

_cell_length_a           37.6786
_cell_length_b           37.6786
_cell_length_c           37.6786
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45625 0.05590 0.00000
O O_11_1 0.50000 0.05312 0.00000
O O_11_2 0.44202 0.03498 0.03498
O O_12_1 0.43902 0.09764 0.00000
Si Si2 0.46159 0.13486 0.00000
O O_22_1 0.50000 0.11872 0.00000
O O_23_1 0.46358 0.15928 0.03618
Si Si3 0.45991 0.31713 0.00000
O O_33_1 0.50000 0.31223 0.00000
O O_34_1 0.46328 0.27332 0.00000
Si Si4 0.50000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.557540

_iza_sc_FrameworkDensity = 2.916350

_iza_sc_avgTD10 = 100.846

loop_
_iza_sc_CoordinationSequence
1 4 8 9 7 7 8 10 16 22 22 19 20 23 28 42 
1 4 4 7 10 7 9 12 12 14 21 24 20 24 33 36 
1 4 4 6 8 10 10 11 10 11 16 22 28 30 32 31 
1 4 4 4 8 12 12 8 10 12 12 20 32 36 28 28

loop_
_iza_sc_VertexSymbols
4.4.4.0.4.0
3.4.3.0.3.0
3.3.3.0.3.0
3.3.0.0.0.0

#MMJT_TO_anneal_parms 19 37.678619737 0.456252677 0.055902084 0.461594913 0.134857403 0.459905176 0.317132241 0.053115037 0.442019805 0.034976561 0.439015651 0.097641361 0.118724192 0.463577704 0.159280336 0.036184109 0.312234177 0.463284330 0.273319812 0.557540485
# Graph Descriptor
# 229
# 4
# 10 10 10 13 
# 7
# 0 5 0
# 0 32 0
# 0 0 1
# 1 5 1
# 1 43 2
# 2 5 2
# 2 0 3