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146-2_2_143361 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_143361

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

28.836

UC volume (Å³)

208.076

avg. TD₁₀

731

Lattice Parameters

6.779

57.581

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_143361_bgbmin.cif
# energy = 0.622927
#FD = 28.84 T-atoms/1000 Angstroms^3

_cell_length_a           6.7795
_cell_length_b           6.7795
_cell_length_c           6.7795
_cell_angle_alpha        57.5805
_cell_angle_beta         57.5805
_cell_angle_gamma        57.5805
_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 0.45878 0.63195 0.00017
O O_11_1 0.89259 0.74705 0.44417
O O_12_1 0.40219 0.69849 0.23378
O O_12_2 0.56206 0.99540 0.26772
Si Si2 0.62250 0.80018 0.14901
O O_22_1 0.99999 0.89454 0.64149

_iza_sc_Energy_eV_TO2 = 0.622927

_iza_sc_FrameworkDensity = 28.835667

_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 6.779488659 1.004970097 0.458782099 0.631948588 0.000168742 0.622499678 0.800179071 0.149011576 0.892586546 0.747049449 0.444174616 0.402189071 0.698492675 0.233779651 0.562057206 0.995395510 0.267719171 0.999993783 0.894535701 0.641485953 0.622926944
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 25 0
# 0 0 1
# 0 18 1
# 1 25 1