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158_3_3597765 Dupes Run TOTOPOL

Structure Data

Name

158_3_3597765

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.398

UC volume (Å³)

1034.617

avg. TD₁₀

870

Lattice Parameters

15.196

5.173

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
4.91	4.54	2.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_158_3_3597765_bgbmin.cif
# energy = 0.024516
#FD = 17.40 T-atoms/1000 Angstroms^3

_cell_length_a           15.1964
_cell_length_b           15.1964
_cell_length_c           5.1733
_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 0.09343 0.30202 0.00000
O O_11_1 0.16186 0.28456 0.21069
O O_12_1 0.11225 0.41662 0.03867
O O_13_1 0.24887 0.02680 0.04147
Si Si2 0.03142 0.45682 0.01526
O O_22_1 0.48926 0.53847 -0.26309
O O_23_1 0.44310 0.08286 0.04400
Si Si3 0.36308 0.12337 0.01022
O O_33_1 0.38067 0.20739 0.22587

_iza_sc_Energy_eV_TO2 = 0.024516

_iza_sc_FrameworkDensity = 17.397841

_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 15.196385306 5.173279232 0.093427885 0.302020221 0.031416160 0.456818427 0.015261074 0.363078334 0.123368379 0.010222927 0.161859756 0.284556783 0.210692906 0.112253118 0.416623777 0.038672460 0.248870044 0.026804787 0.041467569 0.489257008 0.538468598 -0.263094622 0.443102427 0.082861287 0.043999181 0.380671865 0.207386760 0.225870254 0.024515581
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 15 0
# 0 0 1
# 0 1 2
# 1 21 1
# 1 1 2
# 2 19 2