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146-2_2_60782 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60782

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

14.094

UC volume (Å³)

425.719

avg. TD₁₀

731

Lattice Parameters

7.525

88.514

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_60782_bgbmin.cif
# energy = 0.806592
#FD = 14.09 T-atoms/1000 Angstroms^3

_cell_length_a           7.5252
_cell_length_b           7.5252
_cell_length_c           7.5252
_cell_angle_alpha        88.5141
_cell_angle_beta         88.5141
_cell_angle_gamma        88.5141
_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 0.21958 0.48863 0.21950
O O_11_1 0.43153 0.42698 0.19677
O O_12_1 0.19020 0.70231 0.19006
O O_12_2 0.36387 0.21353 0.04143
Si Si2 0.18997 0.92140 0.18802
O O_22_1 0.98759 0.22126 0.00002

_iza_sc_Energy_eV_TO2 = 0.806592

_iza_sc_FrameworkDensity = 14.093904

_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 7.525180745 1.544862887 0.219577220 0.488634860 0.219502476 0.189971473 0.921395628 0.188015315 0.431530838 0.426980206 0.196773231 0.190195505 0.702314334 0.190057808 0.363869492 0.213531045 0.041426907 0.987593922 0.221264236 0.000019938 0.806592446
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 44 1
# 1 20 1