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146-2_2_62372 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_62372

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

15.381

UC volume (Å³)

390.103

avg. TD₁₀

731

Lattice Parameters

7.322

93.646

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_62372_bgbmin.cif
# energy = 0.632163
#FD = 15.38 T-atoms/1000 Angstroms^3

_cell_length_a           7.3223
_cell_length_b           7.3223
_cell_length_c           7.3223
_cell_angle_alpha        93.6459
_cell_angle_beta         93.6459
_cell_angle_gamma        93.6459
_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 0.91585 0.92995 0.67105
O O_11_1 0.70934 0.94389 0.70927
O O_12_1 0.82262 0.95543 0.10799
O O_12_2 0.95493 0.97638 0.46644
Si Si2 0.99989 0.25627 0.00005
O O_22_1 0.21446 0.97587 0.21007

_iza_sc_Energy_eV_TO2 = 0.632163

_iza_sc_FrameworkDensity = 15.380742

_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 7.322271120 1.634429846 0.915848471 0.929948669 0.671053694 0.999889314 0.256268318 0.000045095 0.709342441 0.943894068 0.709274671 0.822619381 0.955426224 0.107993342 0.954932609 0.976380375 0.466439606 0.214459206 0.975868427 0.210070204 0.632163440
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 4 1
# 0 23 1
# 1 29 1