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158_3_3634748 Dupes Run TOTOPOL

Structure Data

Name

158_3_3634748

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.548

UC volume (Å³)

970.471

avg. TD₁₀

870

Lattice Parameters

14.949

5.014

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
4.75	4.32	1.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_158_3_3634748_bgbmin.cif
# energy = 0.008846
#FD = 18.55 T-atoms/1000 Angstroms^3

_cell_length_a           14.9490
_cell_length_b           14.9490
_cell_length_c           5.0145
_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 0.09450 0.30549 0.00000
O O_11_1 0.11759 0.28999 0.30667
O O_12_1 0.11106 0.42114 -0.04092
O O_13_1 0.24629 0.22131 0.43188
Si Si2 0.02585 0.45509 0.02932
O O_22_1 0.45138 0.49166 -0.16188
O O_23_1 -0.08842 0.35600 -0.01860
Si Si3 0.36179 0.23807 0.39609
O O_33_1 0.37779 0.21845 0.08616

_iza_sc_Energy_eV_TO2 = 0.008846

_iza_sc_FrameworkDensity = 18.547661

_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 14.948986707 5.014518269 0.094503849 0.305493634 0.025851965 0.455086512 0.029322138 0.361788475 0.238072999 0.396089195 0.117593078 0.289987929 0.306669682 0.111062474 0.421135388 -0.040921126 0.246294862 0.221313655 0.431884527 0.451376781 0.491660557 -0.161883953 -0.088421131 0.356003839 -0.018603690 0.377794663 0.218447055 0.086159286 0.008845534
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 15 0
# 0 0 1
# 0 16 2
# 1 21 1
# 1 16 2
# 2 19 2