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146-2_2_65900 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_65900

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

25.396

UC volume (Å³)

236.251

avg. TD₁₀

731

Lattice Parameters

6.658

66.107

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_65900_bgbmin.cif
# energy = 0.768958
#FD = 25.40 T-atoms/1000 Angstroms^3

_cell_length_a           6.6580
_cell_length_b           6.6580
_cell_length_c           6.6580
_cell_angle_alpha        66.1071
_cell_angle_beta         66.1071
_cell_angle_gamma        66.1071
_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 0.22918 0.57077 0.09611
O O_11_1 0.48291 0.36819 0.08876
O O_12_1 0.60849 0.00658 0.00654
O O_12_2 0.80286 0.95491 0.32388
Si Si2 0.99875 0.37469 0.00005
O O_22_1 0.25725 0.90292 0.25592

_iza_sc_Energy_eV_TO2 = 0.768958

_iza_sc_FrameworkDensity = 25.396261

_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 6.658039479 1.153786490 0.229178385 0.570769563 0.096112502 0.998752188 0.374690861 0.000048821 0.482914176 0.368190294 0.088756628 0.608486316 0.006583956 0.006543999 0.802861941 0.954914529 0.323883435 0.257254763 0.902923110 0.255919771 0.768958019
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 12 1
# 0 37 1
# 1 29 1