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131_4_680162 Dupes Run TOTOPOL

Structure Data

Name

131_4_680162

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

17.543

UC volume (Å³)

1824.137

avg. TD₁₀

800

Lattice Parameters

18.438

5.366

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
6.43	6.03	2.48

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_680162_bgbmin.cif
# energy = 0.037189
#FD = 17.54 T-atoms/1000 Angstroms^3

_cell_length_a           18.4379
_cell_length_b           18.4379
_cell_length_c           5.3658
_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 0.08430 0.15381 0.00000
O O_11_1 0.00000 0.12927 0.00000
O O_11_2 0.12325 0.12325 0.25000
O O_12_1 0.08964 0.24223 0.00000
Si Si2 0.16500 0.28838 0.00000
O O_23_1 0.23190 0.23207 0.00000
O O_23_2 0.17170 0.33749 0.25020
Si Si3 0.31835 0.21763 0.00000
O O_34_1 0.36056 0.29421 0.00000
Si Si4 0.41879 0.35935 0.00000
O O_44_1 0.50000 0.32548 0.00000
O O_44_2 0.40828 0.40828 0.25000

_iza_sc_Energy_eV_TO2 = 0.037189

_iza_sc_FrameworkDensity = 17.542714

_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 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

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

#MMJT_TO_anneal_parms 23 18.437860847 5.365770992 0.084304182 0.153814012 0.165002177 0.288375467 0.318345346 0.217634267 0.418794096 0.359352531 0.129271035 0.123251165 0.089636468 0.242229414 0.231904159 0.232073080 0.171702143 0.337492716 0.250203719 0.360555120 0.294206069 0.325484145 0.408275247 0.037188760
# Graph Descriptor
# 131
# 4
# 14 14 14 14 
# 8
# 0 5 0
# 0 9 0
# 0 0 1
# 1 0 2
# 1 9 2
# 2 0 3
# 3 6 3
# 3 9 3