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151_2_3467680 Dupes Run TOTOPOL

Structure Data

Name

151_2_3467680

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

20.307

UC volume (Å³)

590.931

avg. TD₁₀

1042

Lattice Parameters

12.466

4.391

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612
VS T1	4.6.6.6_{2}.6_{3}.8_{9}

Topological Spheres data

D_i	D_f	D_sf
5.28	5.17	1.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3467680_bgbmin.cif
# energy = 0.411106
#FD = 20.31 T-atoms/1000 Angstroms^3

_cell_length_a           12.4664
_cell_length_b           12.4664
_cell_length_c           4.3906
_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 0.41867 0.32214 0.31547
O O_11_1 0.54621 0.45379 0.33333
O O_11_2 0.44760 0.22380 0.50000
O O_12_1 0.33324 0.35198 0.49967
O O_12_2 0.33342 0.27233 0.99974
Si Si2 0.24798 0.23678 0.68431
O O_22_1 0.12044 0.24088 0.66667
O O_22_2 0.21895 0.10947 0.50000

_iza_sc_Energy_eV_TO2 = 0.411106

_iza_sc_FrameworkDensity = 20.306908

_iza_sc_avgTD10 = 1041.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612 
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{9}
4.6.6.6_{2}.6_{3}.8_{9}

#MMJT_TO_anneal_parms 18 12.466368450 4.390630528 0.418671399 0.322136934 0.315465363 0.247981177 0.236781666 0.684305731 0.453787471 0.223801443 0.333244064 0.351983098 0.499665309 0.333415228 0.272326146 0.999744297 0.240876018 0.109474014 0.411106181
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 17 0
# 0 24 0
# 0 0 1
# 0 2 1
# 1 20 1
# 1 24 1