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146-2_2_60378 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60378

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.695

UC volume (Å³)

339.087

avg. TD₁₀

731

Lattice Parameters

7.227

73.662

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
3.98	2.68	2.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_60378_bgbmin.cif
# energy = 0.009828
#FD = 17.69 T-atoms/1000 Angstroms^3

_cell_length_a           7.2268
_cell_length_b           7.2268
_cell_length_c           7.2268
_cell_angle_alpha        73.6625
_cell_angle_beta         73.6625
_cell_angle_gamma        73.6625
_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 0.25812 0.45572 0.06361
O O_11_1 0.44522 0.27150 0.09457
O O_12_1 0.32809 0.66380 0.00002
O O_12_2 0.43417 0.89349 0.16399
Si Si2 0.26409 0.87205 0.06959
O O_22_1 0.88228 0.23307 0.05614

_iza_sc_Energy_eV_TO2 = 0.009828

_iza_sc_FrameworkDensity = 17.694878

_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 7.226756180 1.285653910 0.258116085 0.455718124 0.063609284 0.264093154 0.872051226 0.069594844 0.445222403 0.271504984 0.094573392 0.328085479 0.663801299 0.000022423 0.434166879 0.893491034 0.163990555 0.882281132 0.233069683 0.056136037 0.009827983
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 18 1
# 1 20 1