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164_3_303211 Dupes Run TOTOPOL

Structure Data

Name

164_3_303211

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

20.953

UC volume (Å³)

859.046

avg. TD₁₀

1066

Lattice Parameters

14.160

4.947

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.59	2.65	1.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_303211_bgbmin.cif
# energy = 0.264161
#FD = 20.95 T-atoms/1000 Angstroms^3

_cell_length_a           14.1600
_cell_length_b           14.1600
_cell_length_c           4.9472
_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 0.54039 0.08079 0.26624
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.48029 0.14965 0.32823
Si Si2 0.41590 0.20795 0.44771
O O_23_1 0.37517 0.18759 0.77939
O O_23_2 0.30337 0.15168 0.30014
Si Si3 0.26337 0.13168 0.99878
O O_33_1 0.18905 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.264161

_iza_sc_FrameworkDensity = 20.953326

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 16 14.160023391 4.947216947 0.080786733 0.266237960 0.207951744 0.447712748 0.131683203 0.998775115 0.480286621 0.149650000 0.328230834 0.187586031 0.779388718 0.151683208 0.300138654 0.189053737 0.264160948
# Graph Descriptor
# 164
# 3
# 12 13 13 
# 6
# 0 18 0
# 0 19 0
# 0 0 1
# 1 0 2
# 1 2 2
# 2 17 2