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229_5_117315 Dupes Run TOTOPOL

Structure Data

Name

229_5_117315

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

2.987

UC volume (Å³)

160688.405

avg. TD₁₀

166

Lattice Parameters

54.366

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 19 20 19 17 17 21 29 40 50 55 55 52
VS T1	4.4.4.8_{2}.6.8
CS T2	1 4 7 8 9 13 20 27 30 28 25 24 25 30 42 60
VS T2	4.4.4.4.4.0
CS T3	1 4 8 12 16 19 19 18 20 24 28 32 38 47 54 56
VS T3	4.4.4.6.4.0
CS T4	1 4 8 12 15 16 16 16 16 17 21 29 40 50 55 55
VS T4	4.4.4.4.6.8
CS T5	1 4 7 9 12 16 20 23 25 27 27 26 29 37 48 59
VS T5	4.4.4.4.4.0

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 1.014

data_229_5_117315_bgbmin.cif
# energy = 0.517543
#FD = 2.99 T-atoms/1000 Angstroms^3

_cell_length_a           54.3661
_cell_length_b           54.3661
_cell_length_c           54.3661
_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 0.47048 0.22455 0.02861
O O_11_1 0.45938 0.25000 0.04062
O O_11_2 0.46248 0.22377 0.00000
O O_11_3 0.46970 0.27441 0.00000
O O_12_1 0.46077 0.19862 0.04188
Si Si2 0.47059 0.17348 0.02741
O O_22_1 0.45910 0.17330 0.00000
O O_22_2 0.47465 0.32525 0.00000
O O_23_1 0.45975 0.35270 0.03652
Si Si3 0.46991 0.38037 0.02995
O O_33_1 0.46154 0.38573 0.00000
O O_33_2 0.46983 0.12071 0.00000
O O_34_1 0.46144 0.39839 0.05444
Si Si4 0.43002 0.07552 0.03141
O O_44_1 0.42348 0.07206 0.00000
O O_44_2 0.42007 0.05433 0.05433
O O_45_1 0.46665 0.43407 0.04464
Si Si5 0.47544 0.44476 0.02148
O O_55_1 0.46226 0.43130 0.00000
O O_55_2 0.47689 0.06752 0.00000
O O_55_3 0.47440 0.47440 0.02308

_iza_sc_Energy_eV_TO2 = 0.517543

_iza_sc_FrameworkDensity = 2.987149

_iza_sc_avgTD10 = 165.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 9 13 20 27 30 28 25 24 25 30 42 60 
1 4 7 9 12 16 20 23 25 27 27 26 29 37 48 59 
1 4 8 12 16 19 19 18 20 24 28 32 38 47 54 56 
1 4 9 15 19 20 19 17 17 21 29 40 50 55 55 52 
1 4 8 12 15 16 16 16 16 17 21 29 40 50 55 55

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.6.4.0
4.4.4.8_{2}.6.8
4.4.4.4.6.8

#MMJT_TO_anneal_parms 51 54.366090305 0.470480322 0.224545663 0.028605583 0.470594613 0.173476856 0.027411088 0.469912200 0.380369641 0.029952554 0.430022906 0.075520776 0.031413655 0.475438714 0.444764089 0.021478857 0.040616399 0.462476494 0.223773766 0.469697302 0.274405476 0.460773401 0.198622571 0.041876215 0.459095177 0.173298197 0.474653411 0.325250691 0.459746105 0.352704246 0.036516579 0.461540805 0.385733164 0.469831000 0.120709236 0.461436040 0.398388569 0.054440762 0.423481469 0.072064337 0.420071379 0.054334788 0.466650260 0.434074671 0.044644331 0.462258679 0.431297493 0.476887665 0.067518172 0.474401541 0.023081443 0.517543213
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 16
# 0 48 0
# 0 53 0
# 0 57 0
# 0 0 1
# 1 53 1
# 1 57 1
# 1 48 2
# 2 53 2
# 2 57 2
# 2 48 3
# 3 53 3
# 3 84 3
# 3 48 4
# 4 53 4
# 4 57 4
# 4 76 4