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42_4_15513165 Dupes Run TOTOPOL

Structure Data

Name

42_4_15513165

Type Code

n/a

Spacegroup

F m m 2

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

17.339

UC volume (Å³)

2768.390

avg. TD₁₀

690

Lattice Parameters

23.716

23.810

4.903

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393
VS T1	4.6.4.6.6.12
CS T2	1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378
VS T2	4.4.4.4.12.16_{2}

Topological Spheres data

D_i	D_f	D_sf
7.64	6.41	1.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_42_4_15513165_bgbmin.cif
# energy = 0.032836
#FD = 17.34 T-atoms/1000 Angstroms^3

_cell_length_a           23.7160
_cell_length_b           23.8100
_cell_length_c           4.9026
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m 2'
_symmetry_Int_Tables_number 42

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12040 0.21225 0.00000
O O_11_1 0.12665 0.23175 0.31420
O O_12_1 0.16960 0.16805 -0.07577
O O_14_1 0.05779 0.18291 -0.04284
Si Si2 0.21268 0.11844 0.00873
O O_22_1 0.23016 0.12380 0.32749
O O_23_1 0.18316 0.05735 -0.04669
Si Si3 0.21555 0.00000 0.86616
O O_33_1 0.27406 0.00000 1.03708
Si Si4 0.00000 0.21547 0.03923
O O_44_1 0.00000 0.22647 0.36737

_iza_sc_Energy_eV_TO2 = 0.032836

_iza_sc_FrameworkDensity = 17.338501

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.12
4.4.4.4.12.16_{2}
4.4.4.4.12.16_{2}

#MMJT_TO_anneal_parms 31 23.715971275 23.810033102 4.902626216 0.120399726 0.212249687 0.212684378 0.118441869 0.008732103 0.215546011 0.866157720 0.215471085 0.039232700 0.126647231 0.231747040 0.314199218 0.169601704 0.168053592 -0.075772254 0.057792764 0.182913977 -0.042839096 0.230160401 0.123797047 0.327492718 0.183163961 0.057352717 -0.046686221 0.274059603 1.037075754 0.226474982 0.367365456 0.032836380
# Graph Descriptor
# 42
# 4
# 0 0 3 4 
# 7
# 0 16 0
# 0 0 1
# 0 0 3
# 1 21 1
# 1 2 2
# 2 8 2
# 3 6 3