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131_4_680168 Dupes Run TOTOPOL

Structure Data

Name

131_4_680168

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

16.702

UC volume (Å³)

1915.900

avg. TD₁₀

800

Lattice Parameters

18.988

5.314

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469
VS T1	5_{2}.6.5_{2}.6.6.16_{6}
CS T2	1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476
VS T2	4.5.4.5.5_{2}.0

Topological Spheres data

D_i	D_f	D_sf
7.66	7.31	2.32

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_680168_bgbmin.cif
# energy = 0.047012
#FD = 16.70 T-atoms/1000 Angstroms^3

_cell_length_a           18.9882
_cell_length_b           18.9882
_cell_length_c           5.3138
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08508 0.36312 0.00000
O O_11_1 0.00000 0.36432 0.00000
O O_12_1 0.11071 0.28131 0.00000
O O_13_1 0.11222 0.40359 0.24993
Si Si2 0.18265 0.23569 0.00000
O O_22_1 0.18664 0.18664 0.25000
O O_24_1 0.24721 0.28989 0.00000
Si Si3 0.41821 0.15863 0.00000
O O_33_1 0.50000 0.18273 0.00000
O O_34_1 0.37019 0.22865 0.00000
Si Si4 0.33035 0.30375 0.00000
O O_44_1 0.34876 0.34876 0.25000

_iza_sc_Energy_eV_TO2 = 0.047012

_iza_sc_FrameworkDensity = 16.702318

_iza_sc_avgTD10 = 799.000

loop_
_iza_sc_CoordinationSequence
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469 
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469 
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476

loop_
_iza_sc_VertexSymbols
5_{2}.6.5_{2}.6.6.16_{6}
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}
4.5.4.5.5_{2}.0

#MMJT_TO_anneal_parms 23 18.988249746 5.313777414 0.085075488 0.363117780 0.182652162 0.235689704 0.418206287 0.158627266 0.330353667 0.303747246 0.364319830 0.110713384 0.281311288 0.112220099 0.403589921 0.249926244 0.186641314 0.247205176 0.289891345 0.182730241 0.370194612 0.228649340 0.348757010 0.047011718
# Graph Descriptor
# 131
# 4
# 14 14 14 14 
# 8
# 0 5 0
# 0 0 1
# 0 9 2
# 1 9 1
# 1 0 3
# 2 6 2
# 2 0 3
# 3 9 3