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151_2_1688042 Dupes Run TOTOPOL

Structure Data

Name

151_2_1688042

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

21.807

UC volume (Å³)

550.276

avg. TD₁₀

1270

Lattice Parameters

6.757

13.918

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813
VS T1	4.5_{2}.5.8.5.8_{2}

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_151_2_1688042_bgbmin.cif
# energy = 0.733674
#FD = 21.81 T-atoms/1000 Angstroms^3

_cell_length_a           6.7568
_cell_length_b           6.7568
_cell_length_c           13.9177
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14362 0.23231 0.28172
O O_11_1 0.00000 0.00001 0.66667
O O_11_2 0.10608 0.21216 0.16667
O O_12_1 0.33325 0.43622 0.99985
O O_12_2 0.33422 0.16763 0.31134
Si Si2 0.52315 0.42207 0.71845
O O_22_1 0.56111 0.43889 0.83333
O O_22_2 0.66667 0.33333 0.33333

_iza_sc_Energy_eV_TO2 = 0.733674

_iza_sc_FrameworkDensity = 21.807345

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 18 6.756774184 13.917749050 0.143622231 0.232308963 0.281722804 0.523151980 0.422070952 0.718453544 0.000006102 0.212162844 0.333245585 0.436220301 0.999845896 0.334220344 0.167634334 0.311338236 0.438892254 0.333333693 0.733674461
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 12 1
# 0 24 1
# 1 18 1
# 1 22 1