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146-2_2_63046 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_63046

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

19.392

UC volume (Å³)

309.400

avg. TD₁₀

731

Lattice Parameters

6.940

101.837

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_63046_bgbmin.cif
# energy = 0.922540
#FD = 19.39 T-atoms/1000 Angstroms^3

_cell_length_a           6.9404
_cell_length_b           6.9404
_cell_length_c           6.9404
_cell_angle_alpha        101.8368
_cell_angle_beta         101.8368
_cell_angle_gamma        101.8368
_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 0.36096 0.15100 0.11648
O O_11_1 0.36549 0.38128 0.15137
O O_12_1 0.04963 0.53534 0.04959
O O_12_2 0.15863 0.92461 0.15860
Si Si2 0.73767 0.98907 0.00004
O O_22_1 0.99991 0.76673 0.75887

_iza_sc_Energy_eV_TO2 = 0.922540

_iza_sc_FrameworkDensity = 19.392000

_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 6.940448495 1.777387807 0.360957861 0.150997981 0.116475362 0.737670976 0.989067325 0.000038978 0.365488190 0.381282487 0.151366096 0.049626438 0.535335054 0.049593137 0.158631999 0.924612827 0.158598142 0.999908829 0.766734042 0.758870560 0.922540068
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 5 1
# 0 45 1
# 1 25 1