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182_2_216087 Dupes Run TOTOPOL

Structure Data

Name

182_2_216087

Type Code

n/a

Spacegroup

182

P 63 2 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.562

UC volume (Å³)

1449.115

avg. TD₁₀

773

Lattice Parameters

13.517

9.159

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440
VS T1	4.6.4.6_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.41	6.94	1.39

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_182_2_216087_bgbmin.cif
# energy = 0.011245
#FD = 16.56 T-atoms/1000 Angstroms^3

_cell_length_a           13.5168
_cell_length_b           13.5168
_cell_length_c           9.1585
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63 2 2'
_symmetry_Int_Tables_number 182

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13100 0.46054 0.16625
O O_11_1 0.20959 0.41917 0.25000
O O_11_2 0.13890 0.56945 0.25000
O O_12_1 0.35674 0.00001 0.16507
O O_12_2 0.17608 0.49600 0.00002
Si Si2 0.46056 0.13103 0.16623
O O_22_1 0.56946 0.43054 0.25000
O O_22_2 0.41919 0.20959 0.25000

_iza_sc_Energy_eV_TO2 = 0.011245

_iza_sc_FrameworkDensity = 16.561791

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 18 13.516828452 9.158486240 0.131004960 0.460535373 0.166253424 0.460556341 0.131030828 0.166230071 0.419170777 0.569449353 0.356743327 0.000014054 0.165069400 0.176075125 0.496002660 0.000021209 0.430538942 0.209594594 0.011245161
# Graph Descriptor
# 182
# 2
# 0 0 
# 6
# 0 18 0
# 0 21 0
# 0 1 1
# 0 7 1
# 1 19 1
# 1 20 1