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192_2_244026 Dupes Run TOTOPOL

Structure Data

Name

192_2_244026

Type Code

n/a

Spacegroup

192

P 6/m c c

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

19.141

UC volume (Å³)

1253.868

avg. TD₁₀

1012

Lattice Parameters

11.728

10.526

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578
VS T2	6.6.6.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
4.72	2.56	2.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_192_2_244026_bgbmin.cif
# energy = 0.068753
#FD = 19.14 T-atoms/1000 Angstroms^3

_cell_length_a           11.7283
_cell_length_b           11.7283
_cell_length_c           10.5257
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m c c'
_symmetry_Int_Tables_number 192

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49826 0.24913 0.25000
O O_11_1 0.59171 0.40829 0.25000
O O_12_1 0.40695 0.20347 0.12498
Si Si2 0.31559 0.15776 0.00000
O O_22_1 0.22321 0.22318 0.00000

_iza_sc_Energy_eV_TO2 = 0.068753

_iza_sc_FrameworkDensity = 19.140815

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 11 11.728260514 10.525748106 0.249130039 0.315588569 0.157761656 0.408286997 0.406953758 0.203472705 0.124978495 0.223207771 0.223178039 0.068752908
# Graph Descriptor
# 192
# 2
# 9 13 
# 3
# 0 2 0
# 0 0 1
# 1 8 1