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171_2_322477 Dupes Run TOTOPOL

Structure Data

Name

171_2_322477

Type Code

n/a

Spacegroup

171

P 62

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

22.782

UC volume (Å³)

526.733

avg. TD₁₀

1270

Lattice Parameters

6.773

13.259

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_171_2_322477_bgbmin.cif
# energy = 0.393442
#FD = 22.78 T-atoms/1000 Angstroms^3

_cell_length_a           6.7730
_cell_length_b           6.7730
_cell_length_c           13.2586
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62'
_symmetry_Int_Tables_number 171

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.75401 0.16785 0.00000
O O_11_1 0.50000 0.50000 0.28301
O O_12_1 0.73816 0.15992 0.12145
O O_12_2 0.62129 0.22297 0.30362
O O_12_3 0.19226 0.00229 0.28999
Si Si2 0.81063 0.22353 0.23795
O O_22_1 1.00000 0.50000 0.25308

_iza_sc_Energy_eV_TO2 = 0.393442

_iza_sc_FrameworkDensity = 22.782160

_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 6.772955615 13.258648256 0.754010220 0.167847733 0.810630035 0.223528403 0.237954093 0.283005881 0.738162996 0.159924610 0.121451532 0.621287359 0.222967402 0.303623349 0.192263877 0.002294899 0.289992270 0.253078761 0.393441537
# Graph Descriptor
# 171
# 2
# 0 0 
# 5
# 0 22 0
# 0 0 1
# 0 9 1
# 0 30 1
# 1 25 1