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146-2_2_170143 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_170143

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

24.210

UC volume (Å³)

247.835

avg. TD₁₀

1066

Lattice Parameters

7.845

115.858

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
3.62	1.32	1.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_170143_bgbmin.cif
# energy = 0.180165
#FD = 24.21 T-atoms/1000 Angstroms^3

_cell_length_a           7.8453
_cell_length_b           7.8453
_cell_length_c           7.8453
_cell_angle_alpha        115.8577
_cell_angle_beta         115.8577
_cell_angle_gamma        115.8577
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.97452 0.96787 0.59212
O O_12_1 0.89023 0.81618 0.32132
O O_12_2 0.86208 0.33337 0.29258
O O_12_3 0.87778 0.72723 0.58020
O O_12_4 0.76841 0.99518 0.54033
Si Si2 0.60624 0.60054 0.00011

_iza_sc_Energy_eV_TO2 = 0.180165

_iza_sc_FrameworkDensity = 24.209817

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 20 7.845276421 2.022097909 0.974522281 0.967871145 0.592122294 0.606237778 0.600542997 0.000105875 0.890229895 0.816184480 0.321316722 0.862078949 0.333367726 0.292575844 0.877775589 0.727229926 0.580203751 0.768411753 0.995176785 0.540334464 0.180164861
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 10 1
# 0 23 1
# 0 35 1