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146-2_2_69320 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_69320

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

16.656

UC volume (Å³)

360.222

avg. TD₁₀

731

Lattice Parameters

7.115

89.622

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

Topological Spheres data

D_i	D_f	D_sf
4.91	2.74	2.74

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_69320_bgbmin.cif
# energy = 0.143924
#FD = 16.66 T-atoms/1000 Angstroms^3

_cell_length_a           7.1154
_cell_length_b           7.1154
_cell_length_c           7.1154
_cell_angle_alpha        89.6223
_cell_angle_beta         89.6223
_cell_angle_gamma        89.6223
_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 0.31422 0.12639 0.00007
O O_11_1 0.20700 0.32713 0.02550
O O_12_1 0.85846 0.17972 0.01353
O O_12_2 0.89140 0.51658 0.14182
Si Si2 0.90316 0.72109 0.03942
O O_22_1 0.82971 0.99992 0.70473

_iza_sc_Energy_eV_TO2 = 0.143924

_iza_sc_FrameworkDensity = 16.656109

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 7.115443324 1.564203778 0.314219714 0.126387119 0.000065356 0.903161286 0.721093204 0.039415911 0.206997849 0.327126469 0.025496060 0.858459138 0.179718616 0.013526677 0.891403164 0.516575067 0.141817247 0.829709337 0.999922808 0.704732761 0.143924271
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 22 1
# 0 34 1
# 1 25 1