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164_3_303235 Dupes Run TOTOPOL

Structure Data

Name

164_3_303235

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

22.184

UC volume (Å³)

811.391

avg. TD₁₀

1066

Lattice Parameters

13.960

4.807

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
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_303235_bgbmin.cif
# energy = 0.300660
#FD = 22.18 T-atoms/1000 Angstroms^3

_cell_length_a           13.9603
_cell_length_b           13.9603
_cell_length_c           4.8074
_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 0.54225 0.08450 0.22764
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.47775 0.14875 1.13929
Si Si2 0.41447 0.20724 1.00000
O O_23_1 0.38499 0.19250 0.65917
O O_23_2 0.29569 0.14785 1.14039
Si Si3 0.26583 0.13291 0.46356
O O_33_1 0.19166 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.300660

_iza_sc_FrameworkDensity = 22.184022

_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 13.960336058 4.807395298 0.084501091 0.227643327 0.207236523 0.999999840 0.132913824 0.463563403 0.477749102 0.148750302 1.139294355 0.192496450 0.659165144 0.147847266 1.140390823 0.191656209 0.300660282
# Graph Descriptor
# 164
# 3
# 12 13 13 
# 6
# 0 18 0
# 0 19 0
# 0 2 1
# 1 0 2
# 1 1 2
# 2 16 2