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166-2_2_30554 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_30554

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

17.903

UC volume (Å³)

1340.531

avg. TD₁₀

721

Lattice Parameters

13.133

114.341

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414
VS T1	4.6_{2}.4.6_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
7.07	5.72	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_30554_bgbmin.cif
# energy = 0.188353
#FD = 17.90 T-atoms/1000 Angstroms^3

_cell_length_a           13.1325
_cell_length_b           13.1325
_cell_length_c           13.1325
_cell_angle_alpha        114.3409
_cell_angle_beta         114.3409
_cell_angle_gamma        114.3409
_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 0.45914 0.32791 0.00065
O O_11_1 0.55580 0.44420 0.00000
O O_11_2 0.37032 0.37032 0.03992
O O_12_1 0.58479 0.33961 0.12387
O O_12_2 0.82073 0.65233 0.17925
Si Si2 0.63838 0.24424 0.10373
O O_22_1 0.91668 0.50000 0.08332
O O_22_2 0.62925 0.19546 0.19546

_iza_sc_Energy_eV_TO2 = 0.188353

_iza_sc_FrameworkDensity = 17.903246

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 20 13.132524935 1.995625075 0.459140460 0.327912306 0.000647843 0.638378877 0.244242769 0.103732336 0.444196080 0.370323424 0.039921253 0.584793358 0.339605168 0.123873262 0.820729172 0.652325696 0.179252165 0.083319317 0.629248971 0.195464688 0.188353177
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 6
# 0 34 0
# 0 79 0
# 0 0 1
# 0 16 1
# 1 40 1
# 1 85 1