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146-2_2_64220 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_64220

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

28.206

UC volume (Å³)

212.725

avg. TD₁₀

731

Lattice Parameters

6.353

107.134

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
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_64220_bgbmin.cif
# energy = 0.635365
#FD = 28.21 T-atoms/1000 Angstroms^3

_cell_length_a           6.3527
_cell_length_b           6.3527
_cell_length_c           6.3527
_cell_angle_alpha        107.1342
_cell_angle_beta         107.1342
_cell_angle_gamma        107.1342
_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 0.81393 0.53301 0.53300
O O_11_1 0.64643 0.64419 0.40426
O O_12_1 0.67382 0.81793 0.01325
O O_12_2 0.37013 0.81507 0.27854
Si Si2 0.17451 0.87190 0.09797
O O_22_1 0.99912 0.27413 0.06406

_iza_sc_Energy_eV_TO2 = 0.635365

_iza_sc_FrameworkDensity = 28.205754

_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 6.352675835 1.869843919 0.813931075 0.533009822 0.532997490 0.174507119 0.871904259 0.097966928 0.646430220 0.644191344 0.404257956 0.673818122 0.817927314 0.013247871 0.370131004 0.815069228 0.278538026 0.999124621 0.274132254 0.064061566 0.635365320
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 8 1
# 0 33 1
# 1 20 1