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229_4_214138 Dupes Run TOTOPOL

Structure Data

Name

229_4_214138

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

2.369

UC volume (Å³)

121554.403

avg. TD₁₀

128

Lattice Parameters

49.536

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 13 12 12 13 14 20 26 30 34 32 32 34
VS T1	4.4.4.8.4.0
CS T2	1 4 7 6 10 13 13 16 17 17 18 18 26 32 38 46
VS T2	3.4.4.0.4.0
CS T3	1 4 6 8 10 14 14 12 17 20 20 24 28 36 36 34
VS T3	3.4.4.4.4.0
CS T4	1 4 5 8 8 10 17 19 16 15 15 20 22 28 42 50
VS T4	3.4.3.0.3.0

Topological Spheres data

D_i	D_f	D_sf
42.91	28.40	28.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_229_4_214138_bgbmin.cif
# energy = 0.241954
#FD = 2.37 T-atoms/1000 Angstroms^3

_cell_length_a           49.5363
_cell_length_b           49.5363
_cell_length_c           49.5363
_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 0.46717 0.42489 0.03244
O O_11_1 0.46449 0.42731 0.00000
O O_11_2 0.45990 0.07356 0.00000
O O_11_3 0.44991 0.44991 0.04569
O O_12_1 0.45475 0.39518 0.04264
Si Si2 0.46923 0.13121 0.02949
O O_22_1 0.45539 0.13480 0.00000
O O_22_2 0.47472 0.37657 0.00000
O O_23_1 0.45561 0.33946 0.02719
Si Si3 0.46618 0.32372 0.00000
O O_33_1 0.50000 0.32631 0.00000
O O_34_1 0.45250 0.29344 0.00000
Si Si4 0.47052 0.26697 0.00000
O O_44_1 0.50000 0.27769 0.00000
O O_44_2 0.47163 0.25000 0.02837

_iza_sc_Energy_eV_TO2 = 0.241954

_iza_sc_FrameworkDensity = 2.369315

_iza_sc_avgTD10 = 126.667

loop_
_iza_sc_CoordinationSequence
1 4 8 11 13 12 12 13 14 20 26 30 34 32 32 34 
1 4 6 8 10 14 14 12 17 20 20 24 28 36 36 34 
1 4 7 6 10 13 13 16 17 17 18 18 26 32 38 46 
1 4 5 8 8 10 17 19 16 15 15 20 22 28 42 50

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.0
3.4.4.4.4.0
3.4.4.0.4.0
3.4.3.0.3.0

#MMJT_TO_anneal_parms 32 49.536260056 0.467171248 0.424892582 0.032437403 0.469229840 0.131212195 0.029493781 0.466182061 0.323717863 0.470521047 0.266968323 0.464486575 0.427312952 0.459900874 0.073559800 0.449908851 0.045689623 0.454754987 0.395177423 0.042637386 0.455391042 0.134803581 0.474716747 0.376567363 0.455610466 0.339455759 0.027194298 0.326310633 0.452498358 0.293440071 0.277692728 0.028366182 0.241953616
# Graph Descriptor
# 229
# 4
# 0 0 10 10 
# 11
# 0 53 0
# 0 57 0
# 0 76 0
# 0 48 1
# 1 53 1
# 1 57 1
# 1 48 2
# 2 5 2
# 2 0 3
# 3 5 3
# 3 43 3