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166-2_2_33647 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_33647

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.56

FD (T/1000 Å³)

20.437

UC volume (Å³)

1174.334

avg. TD₁₀

564

Lattice Parameters

12.872

115.175

Topological Data

CS and VS

CS T1	1 4 8 13 21 34 51 69 92 121 149 180 217 253 292 339
VS T1	4.4.4.12_{2}.4.12_{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_166-2_2_33647_bgbmin.cif
# energy = 0.558520
#FD = 20.44 T-atoms/1000 Angstroms^3

_cell_length_a           12.8720
_cell_length_b           12.8720
_cell_length_c           12.8720
_cell_angle_alpha        115.1752
_cell_angle_beta         115.1752
_cell_angle_gamma        115.1752
_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 0.77147 0.27714 0.14421
O O_11_1 0.76229 0.23741 0.23741
O O_12_1 0.69708 0.35144 0.15663
O O_12_2 0.76489 0.60843 0.02877
O O_12_3 0.91043 0.38512 0.04523
Si Si2 0.50654 0.22658 0.08102
O O_22_1 0.50248 0.19908 0.19908

_iza_sc_Energy_eV_TO2 = 0.558520

_iza_sc_FrameworkDensity = 20.437083

_iza_sc_avgTD10 = 563.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 51 69 92 121 149 180 217 253 292 339 
1 4 8 13 21 34 51 69 92 121 149 180 217 253 292 339

loop_
_iza_sc_VertexSymbols
4.4.4.12_{2}.4.12_{2}
4.4.4.12_{2}.4.12_{2}

#MMJT_TO_anneal_parms 21 12.871988982 2.010185653 0.771466897 0.277138689 0.144205196 0.506535541 0.226580686 0.081023539 0.762291310 0.237406118 0.697078383 0.351441813 0.156625527 0.764889146 0.608431545 0.028770789 0.910434263 0.385122775 0.045231314 0.502476007 0.199083525 0.558519518
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 5
# 0 85 0
# 0 0 1
# 0 10 1
# 0 40 1
# 1 85 1