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158_3_1786315 Dupes Run TOTOPOL

Structure Data

Name

158_3_1786315

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

28.505

UC volume (Å³)

631.465

avg. TD₁₀

870

Lattice Parameters

11.723

5.306

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
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_158_3_1786315_bgbmin.cif
# energy = 0.350679
#FD = 28.51 T-atoms/1000 Angstroms^3

_cell_length_a           11.7232
_cell_length_b           11.7232
_cell_length_c           5.3055
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 c 1'
_symmetry_Int_Tables_number 158

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.17674 0.00000
O O_11_1 -0.07338 -0.14912 0.24814
O O_12_1 0.14649 0.29510 0.00550
O O_13_1 -0.09227 0.24875 0.00039
Si Si2 0.17980 0.44985 0.00815
O O_22_1 0.25580 0.51588 0.26033
O O_23_1 0.06297 0.48354 0.00234
Si Si3 0.48080 0.09058 0.00267
O O_33_1 0.57394 0.42455 -0.24640

_iza_sc_Energy_eV_TO2 = 0.350679

_iza_sc_FrameworkDensity = 28.505101

_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 
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
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 28 11.723192296 5.305514654 0.000000093 0.176744697 0.179798102 0.449846819 0.008152175 0.480797674 0.090584613 0.002667407 -0.073379361 -0.149115772 0.248140319 0.146493114 0.295100117 0.005499271 -0.092267593 0.248747080 0.000392631 0.255799736 0.515883491 0.260328767 0.062971511 0.483540752 0.002337311 0.573941361 0.424551508 -0.246401092 0.350678765
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 7 0
# 0 0 1
# 0 1 2
# 1 15 1
# 1 1 2
# 2 17 2