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171_2_333888 Dupes Run TOTOPOL

Structure Data

Name

171_2_333888

Type Code

n/a

Spacegroup

171

P 62

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

25.519

UC volume (Å³)

470.232

avg. TD₁₀

1066

Lattice Parameters

6.583

12.530

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677
VS T1	4.4.6_{2}.8.6_{2}.8

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_333888_bgbmin.cif
# energy = 0.456522
#FD = 25.52 T-atoms/1000 Angstroms^3

_cell_length_a           6.5830
_cell_length_b           6.5830
_cell_length_c           12.5295
_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 0.32304 0.10577 0.00000
O O_11_1 0.50000 0.50000 0.30467
O O_12_1 0.23749 0.09858 0.33298
O O_12_2 0.29925 0.15461 0.12546
O O_12_3 0.99993 0.27253 0.24412
Si Si2 0.74720 0.01867 0.22847
O O_22_1 0.50000 0.00000 0.24835

_iza_sc_Energy_eV_TO2 = 0.456522

_iza_sc_FrameworkDensity = 25.519287

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 18 6.582993641 12.529542166 0.323043644 0.105771373 0.747197277 0.018668154 0.228474950 0.304674579 0.237490426 0.098580826 0.332978530 0.299247161 0.154610234 0.125464121 0.999925964 0.272532945 0.244119892 0.248349430 0.456521851
# Graph Descriptor
# 171
# 2
# 0 0 
# 5
# 0 22 0
# 0 8 1
# 0 22 1
# 0 28 1
# 1 22 1