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149_2_505257 Dupes Run TOTOPOL

Structure Data

Name

149_2_505257

Type Code

NPO

Spacegroup

149

P 3 1 2

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

15.764

UC volume (Å³)

380.602

avg. TD₁₀

870

Lattice Parameters

9.137

5.264

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500
VS T1	3.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
5.25	4.81	2.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_149_2_505257_bgbmin.cif
# energy = 0.072862
#FD = 15.76 T-atoms/1000 Angstroms^3

_cell_length_a           9.1371
_cell_length_b           9.1371
_cell_length_c           5.2641
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 2'
_symmetry_Int_Tables_number 149

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.55859 0.11718 0.50000
O O_11_1 0.47425 0.23713 0.50000
O O_12_1 0.00000 0.49999 0.25001
Si Si2 0.11717 0.55859 0.00000
O O_22_1 0.23713 0.47425 0.00000

_iza_sc_Energy_eV_TO2 = 0.072862

_iza_sc_FrameworkDensity = 15.764312

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 9 9.137139016 5.264112005 0.117175854 0.558586027 0.237126620 0.000004364 0.499993532 0.250009674 0.474253177 0.072861577
# Graph Descriptor
# 149
# 2
# 9 12 
# 3
# 0 2 0
# 0 4 1
# 1 3 1