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166-2_2_26885 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_26885

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

23.180

UC volume (Å³)

1035.351

avg. TD₁₀

895

Lattice Parameters

12.121

114.562

Topological Data

CS and VS

CS T1	1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515
VS T1	4.6_{2}.6.6_{2}.6.6_{3}

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_166-2_2_26885_bgbmin.cif
# energy = 0.530087
#FD = 23.18 T-atoms/1000 Angstroms^3

_cell_length_a           12.1211
_cell_length_b           12.1211
_cell_length_c           12.1211
_cell_angle_alpha        114.5617
_cell_angle_beta         114.5617
_cell_angle_gamma        114.5617
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_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 0.73488 0.61535 0.26510
O O_11_1 0.76070 0.50000 0.23930
O O_11_2 0.55625 0.55625 0.19889
O O_12_1 0.77462 0.64771 0.16488
O O_12_2 0.51778 0.24869 0.10540
Si Si2 0.80125 0.65379 0.04706
O O_22_1 0.81480 0.18520 0.00000
O O_22_2 0.73889 0.73889 0.00245

_iza_sc_Energy_eV_TO2 = 0.530087

_iza_sc_FrameworkDensity = 23.180448

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 20 12.121110529 1.999478521 0.734876544 0.615346347 0.265101588 0.801249029 0.653791103 0.047057859 0.239302025 0.556248701 0.198887013 0.774619367 0.647711245 0.164876148 0.517783884 0.248692222 0.105399112 0.185203208 0.738894840 0.002451813 0.530086944
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 6
# 0 29 0
# 0 79 0
# 0 0 1
# 0 10 1
# 1 47 1
# 1 79 1