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151_2_3217476 Dupes Run TOTOPOL

Structure Data

Name

151_2_3217476

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

20.391

UC volume (Å³)

588.510

avg. TD₁₀

1042

Lattice Parameters

12.458

4.378

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
5.26	5.15	1.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3217476_bgbmin.cif
# energy = 0.419172
#FD = 20.39 T-atoms/1000 Angstroms^3

_cell_length_a           12.4583
_cell_length_b           12.4583
_cell_length_c           4.3783
_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 0.32151 0.41931 0.36299
O O_11_1 0.45238 0.54762 0.33333
O O_11_2 0.22189 0.44378 0.16667
O O_12_1 0.35207 0.33167 0.19337
O O_12_2 0.27435 0.33718 0.68596
Si Si2 0.23904 0.24914 0.00000
O O_22_1 0.10746 0.21492 0.16667
O O_22_2 0.24359 0.12179 1.00000

_iza_sc_Energy_eV_TO2 = 0.419172

_iza_sc_FrameworkDensity = 20.390516

_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 12.458298032 4.378294420 0.321508078 0.419314324 0.362990694 0.239043807 0.249144499 0.000000078 0.547622697 0.443776571 0.352068422 0.331672659 0.193371131 0.274348834 0.337183013 0.685961979 0.214923169 0.121794384 0.419171860
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 17 0
# 0 19 0
# 0 0 1
# 0 1 1
# 1 19 1
# 1 23 1