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146-2_2_105442 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_105442

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

14.199

UC volume (Å³)

422.547

avg. TD₁₀

731

Lattice Parameters

7.514

86.992

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_105442_bgbmin.cif
# energy = 0.662442
#FD = 14.20 T-atoms/1000 Angstroms^3

_cell_length_a           7.5140
_cell_length_b           7.5140
_cell_length_c           7.5140
_cell_angle_alpha        86.9918
_cell_angle_beta         86.9918
_cell_angle_gamma        86.9918
_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 0.27338 1.00000 0.00002
O O_11_1 0.96955 0.20846 0.20809
O O_12_1 0.97875 0.82506 0.15464
O O_12_2 0.99999 0.94551 0.48464
Si Si2 0.92090 0.69921 0.00001
O O_22_1 0.79174 0.99553 0.72671

_iza_sc_Energy_eV_TO2 = 0.662442

_iza_sc_FrameworkDensity = 14.199424

_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 7.514030052 1.518293149 0.273384159 0.999996784 0.000019530 0.920897993 0.699211683 0.000008817 0.969550965 0.208456440 0.208090182 0.978754034 0.825060296 0.154640640 0.999989252 0.945507546 0.484640959 0.791735850 0.995533724 0.726713680 0.662442102
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 20 0
# 0 18 1
# 0 37 1
# 1 25 1