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179_2_8289573 Dupes Run TOTOPOL

Structure Data

Name

179_2_8289573

Type Code

n/a

Spacegroup

179

P 65 2 2

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

27.925

UC volume (Å³)

859.455

avg. TD₁₀

1270

Lattice Parameters

6.416

24.106

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813
VS T1	4.5_{2}.5.8.5.8_{2}

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_179_2_8289573_bgbmin.cif
# energy = 0.932858
#FD = 27.92 T-atoms/1000 Angstroms^3

_cell_length_a           6.4163
_cell_length_b           6.4163
_cell_length_c           24.1059
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51092 0.25400 0.80445
O O_11_1 0.47565 0.00000 1.00000
O O_11_2 0.66665 0.33329 0.75000
O O_12_1 0.26906 0.00000 0.19279
O O_12_2 0.47449 0.16436 0.67731
Si Si2 0.20110 0.10055 0.69311
O O_22_1 0.15512 0.00000 0.50000
O O_22_2 0.20612 0.10306 0.91667

_iza_sc_Energy_eV_TO2 = 0.932858

_iza_sc_FrameworkDensity = 27.924693

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 18 6.416292623 24.105929659 0.510918750 0.253997429 0.804452976 0.201102764 0.100547855 0.693109148 0.475647463 0.333290246 0.269061675 0.000001096 0.192786864 0.474489909 0.164360019 0.677306254 0.155124363 0.103057578 0.932857970
# Graph Descriptor
# 179
# 2
# 0 0 
# 6
# 0 20 0
# 0 33 0
# 0 15 1
# 0 33 1
# 1 25 1
# 1 31 1