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155-2_1_1269 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1269

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

23.977

UC volume (Å³)

250.233

avg. TD₁₀

1066

Lattice Parameters

7.734

115.361

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
3.54	1.15	1.15

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_1269_bgbmin.cif
# energy = 0.197782
#FD = 23.98 T-atoms/1000 Angstroms^3

_cell_length_a           7.7345
_cell_length_b           7.7345
_cell_length_c           7.7345
_cell_angle_alpha        115.3608
_cell_angle_beta         115.3608
_cell_angle_gamma        115.3608
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.19150 0.80426 0.18488
O O_11_1 0.50000 0.95079 0.04921
O O_11_2 0.47597 0.52403 0.00000
O O_11_3 0.13482 0.86518 0.00000
O O_11_4 0.76539 0.23461 0.00000

_iza_sc_Energy_eV_TO2 = 0.197782

_iza_sc_FrameworkDensity = 23.977339

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 9 7.734535557 2.013425846 0.191495237 0.804259017 0.184876363 0.049212120 0.524029829 0.865179642 0.234605518 0.197781503
# Graph Descriptor
# 155-2
# 1
# 0 
# 4
# 0 35 0
# 0 44 0
# 0 49 0
# 0 58 0