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146-2_2_60208 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60208

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

31.876

UC volume (Å³)

188.228

avg. TD₁₀

1364

Lattice Parameters

6.000

71.375

Topological Data

CS and VS

CS T1	1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884
VS T1	3.7.7.7.7_{2}.7_{2}

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_146-2_2_60208_bgbmin.cif
# energy = 0.877655
#FD = 31.88 T-atoms/1000 Angstroms^3

_cell_length_a           6.0003
_cell_length_b           6.0003
_cell_length_c           6.0003
_cell_angle_alpha        71.3751
_cell_angle_beta         71.3751
_cell_angle_gamma        71.3751
_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 0.74425 0.62310 0.29968
O O_11_1 0.54149 0.81946 0.42835
O O_12_1 0.51233 0.60194 0.19528
O O_12_2 0.68674 0.11391 0.00941
Si Si2 0.23371 0.79185 0.12743
O O_22_1 0.92808 0.31605 0.02891

_iza_sc_Energy_eV_TO2 = 0.877655

_iza_sc_FrameworkDensity = 31.876233

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884 
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 20 6.000298109 1.245730769 0.744254083 0.623095424 0.299677696 0.233714502 0.791851012 0.127426382 0.541491463 0.819455311 0.428354667 0.512330984 0.601944946 0.195284256 0.686743341 0.113911360 0.009406009 0.928084001 0.316052410 0.028913735 0.877654560
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 7 1
# 1 20 1