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197_2_14036505 Dupes Run TOTOPOL

Structure Data

Name

197_2_14036505

Type Code

RHO

Spacegroup

197

I 2 3

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

23.940

UC volume (Å³)

2004.999

avg. TD₁₀

642

Lattice Parameters

12.610

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362
VS T1	4.4.4.6.8.8

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 1.009

data_197_2_14036505_bgbmin.cif
# energy = 0.417188
#FD = 23.94 T-atoms/1000 Angstroms^3

_cell_length_a           12.6097
_cell_length_b           12.6097
_cell_length_c           12.6097
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 2 3'
_symmetry_Int_Tables_number 197

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.64633 0.19939 0.00001
O O_12_1 0.61727 0.22927 0.11370
O O_12_2 0.42896 0.27802 0.07391
O O_12_3 0.36304 0.08183 0.06458
O O_12_4 0.77085 0.22915 0.00002
Si Si2 0.53038 0.31058 0.14995

_iza_sc_Energy_eV_TO2 = 0.417188

_iza_sc_FrameworkDensity = 23.940029

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 19 12.609722319 0.646329555 0.199393658 0.000005674 0.530383932 0.310579267 0.149951852 0.617270775 0.229270273 0.113697684 0.428956616 0.278019220 0.073905703 0.363039730 0.081828824 0.064584857 0.770849542 0.229149663 0.000024730 0.417187525
# Graph Descriptor
# 197
# 2
# 0 0 
# 4
# 0 0 1
# 0 16 1
# 0 36 1
# 0 83 1