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179_2_8384524 Dupes Run TOTOPOL

Structure Data

Name

179_2_8384524

Type Code

n/a

Spacegroup

179

P 65 2 2

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

29.601

UC volume (Å³)

810.772

avg. TD₁₀

1391

Lattice Parameters

5.981

26.172

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933
VS T1	4.6_{2}.4.10_{18}.6_{2}.10_{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 1.009

data_179_2_8384524_bgbmin.cif
# energy = 0.997353
#FD = 29.60 T-atoms/1000 Angstroms^3

_cell_length_a           5.9809
_cell_length_b           5.9809
_cell_length_c           26.1719
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26682 0.01938 0.85977
O O_11_1 0.10728 0.00000 1.00000
O O_11_2 0.22894 0.11447 0.91667
O O_12_1 0.37819 0.07543 0.67135
O O_12_2 0.52621 0.26305 0.00139
Si Si2 0.46973 0.23482 0.47775
O O_22_1 0.29622 0.00000 0.50000
O O_22_2 0.45341 0.22670 0.41667

_iza_sc_Energy_eV_TO2 = 0.997353

_iza_sc_FrameworkDensity = 29.601346

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933 
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 18 5.980910386 26.171857939 0.266816547 0.019381201 0.859766092 0.469732693 0.234817184 0.477750781 0.107283727 0.114471008 0.378191445 0.075434806 0.671349901 0.526206632 0.263052587 0.001393286 0.296221185 0.226703445 0.997352886
# Graph Descriptor
# 179
# 2
# 0 0 
# 6
# 0 20 0
# 0 35 0
# 0 7 1
# 0 9 1
# 1 22 1
# 1 34 1