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164_3_303353 Dupes Run TOTOPOL

Structure Data

Name

164_3_303353

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

18.568

UC volume (Å³)

969.421

avg. TD₁₀

908

Lattice Parameters

12.451

7.221

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523
VS T1	4.6.4.6.6.8_{2}
CS T2	1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524
VS T2	3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.90	3.75	2.30

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_303353_bgbmin.cif
# energy = 0.020829
#FD = 18.57 T-atoms/1000 Angstroms^3

_cell_length_a           12.4510
_cell_length_b           12.4510
_cell_length_c           7.2206
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50795 0.25397 0.49995
O O_11_1 0.59614 0.19229 0.49994
O O_12_1 0.42244 0.21122 0.68449
O O_13_1 0.42242 0.21121 0.31543
Si Si2 0.28603 0.14301 0.77789
O O_23_1 0.29973 0.14986 1.00000
O O_23_2 0.21152 0.00000 0.71045
Si Si3 0.28600 0.14300 0.22209

_iza_sc_Energy_eV_TO2 = 0.020829

_iza_sc_FrameworkDensity = 18.567825

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 19 12.450998421 7.220586583 0.253972863 0.499948490 0.143014841 0.777886492 0.142999439 0.222088207 0.192288500 0.499935831 0.211221878 0.684489492 0.211211712 0.315429188 0.149864890 0.999999334 0.211520671 0.000004839 0.710452020 0.020829410
# Graph Descriptor
# 164
# 3
# 13 13 13 
# 5
# 0 6 0
# 0 0 1
# 0 0 2
# 1 1 2
# 1 16 2