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225_6_300324 Dupes Run TOTOPOL

Structure Data

Name

225_6_300324

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

16.756

UC volume (Å³)

45833.130

avg. TD₁₀

634

Lattice Parameters

35.787

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 47 68 93 125 163 200 246 296 356 416 484
VS T1	4.4.4.9.6.7
CS T2	1 4 9 17 27 35 41 54 76 102 134 177 229 284 342 398
VS T2	4.6.4.6.4.6
CS T3	1 4 9 18 30 48 72 102 134 168 212 265 319 365 429 514
VS T3	4.7.4.7.4.9
CS T4	1 4 10 18 25 36 52 68 88 116 155 201 251 300 355 416
VS T4	4.6.4.6.6.7
CS T5	1 4 9 17 27 40 56 76 100 131 170 214 263 318 378 441
VS T5	4.4.4.6.6.7
CS T6	1 4 9 16 24 32 39 46 58 78 109 151 203 261 318 374
VS T6	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
18.23	2.31	2.31

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_225_6_300324_bgbmin.cif
# energy = 0.275309
#FD = 16.76 T-atoms/1000 Angstroms^3

_cell_length_a           35.7871
_cell_length_b           35.7871
_cell_length_c           35.7871
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30985 0.13450 0.07796
O O_11_1 0.35383 0.14617 0.07613
O O_11_2 0.30491 0.09044 0.09044
O O_12_1 0.29165 0.15830 0.10843
O O_13_1 0.28834 0.14795 0.03916
Si Si2 0.25780 0.18181 0.11966
O O_22_1 0.27736 0.22264 0.13169
O O_22_2 0.24025 0.15563 0.15563
O O_26_1 0.23300 0.18483 0.07694
Si Si3 0.30717 0.13663 0.00000
O O_33_1 0.35058 0.14942 0.00000
O O_34_1 0.29988 0.09566 0.00000
Si Si4 0.30503 0.05497 0.00000
O O_44_1 0.28694 0.03672 0.03672
O O_45_1 0.34797 0.05104 0.00000
Si Si5 0.39095 0.05594 0.00000
O O_55_1 0.40093 0.09907 0.00000
O O_55_2 0.40792 0.03649 0.03649
Si Si6 0.21805 0.21805 0.04833
O O_66_1 0.25000 0.25000 0.04862
O O_66_2 0.20917 0.20917 0.00000

_iza_sc_Energy_eV_TO2 = 0.275309

_iza_sc_FrameworkDensity = 16.756494

_iza_sc_avgTD10 = 632.875

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 40 56 76 100 131 170 214 263 318 378 441 
1 4 9 17 30 47 68 93 125 163 200 246 296 356 416 484 
1 4 10 18 25 36 52 68 88 116 155 201 251 300 355 416 
1 4 9 17 27 35 41 54 76 102 134 177 229 284 342 398 
1 4 9 16 24 32 39 46 58 78 109 151 203 261 318 374 
1 4 9 18 30 48 72 102 134 168 212 265 319 365 429 514

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.7
4.4.4.9.6.7
4.6.4.6.6.7
4.6.4.6.4.6
4.6.4.6.4.6
4.7.4.7.4.9

#MMJT_TO_anneal_parms 44 35.787059833 0.309853260 0.134495062 0.077956890 0.257804451 0.181808904 0.119663425 0.307166518 0.136632790 0.305027393 0.054972525 0.390949897 0.055938140 0.218052310 0.048332720 0.146174149 0.076128652 0.304914334 0.090436252 0.291648500 0.158299825 0.108432701 0.288340304 0.147951289 0.039160729 0.222640030 0.131692057 0.240251621 0.155628469 0.233004489 0.184830304 0.076942806 0.149415594 0.299882825 0.095660632 0.286939957 0.036720746 0.347971526 0.051037116 0.099066900 0.407920361 0.036489621 0.048622871 0.209168684 0.275309458
# Graph Descriptor
# 225
# 6
# 0 0 10 10 10 12 
# 15
# 0 75 0
# 0 89 0
# 0 0 1
# 0 0 2
# 1 75 1
# 1 89 1
# 1 0 5
# 2 32 2
# 2 0 3
# 3 37 3
# 3 0 4
# 4 32 4
# 4 37 4
# 5 3 5
# 5 29 5