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178_2_5504736 Dupes Run TOTOPOL

Structure Data

Name

178_2_5504736

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

33.303

UC volume (Å³)

720.638

avg. TD₁₀

1666

Lattice Parameters

5.806

24.684

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 43 85 138 204 291 382 486 601 731 873 1025 1187
VS T1	4.6_{2}.4.10_{2}.6_{2}.10

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_178_2_5504736_bgbmin.cif
# energy = 0.883941
#FD = 33.30 T-atoms/1000 Angstroms^3

_cell_length_a           5.8061
_cell_length_b           5.8061
_cell_length_c           24.6841
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32237 0.16118 0.22325
O O_11_1 0.28814 0.00000 1.00000
O O_11_2 0.27272 0.13636 0.08333
O O_11_3 0.63015 0.26029 0.25000
O O_12_1 0.27425 0.13703 0.77321
Si Si2 0.40244 0.03989 0.43698
O O_22_1 0.28389 0.00000 0.50000
O O_22_2 0.55557 0.27778 0.58333
O O_22_3 0.66664 0.33328 0.75000

_iza_sc_Energy_eV_TO2 = 0.883941

_iza_sc_FrameworkDensity = 33.303499

_iza_sc_avgTD10 = 1665.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 85 138 204 291 382 486 601 731 873 1025 1187 
1 4 10 21 43 85 138 204 291 382 486 601 731 873 1025 1187

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{2}.6_{2}.10
4.6_{2}.4.10_{2}.6_{2}.10

#MMJT_TO_anneal_parms 17 5.806125847 24.684131498 0.322366404 0.161175597 0.223249401 0.402443179 0.039889653 0.436981912 0.288136221 0.136362381 0.260294827 0.274250892 0.137027926 0.773214903 0.283889707 0.277783669 0.333281688 0.883940767
# Graph Descriptor
# 178
# 2
# 0 0 
# 7
# 0 19 0
# 0 30 0
# 0 32 0
# 0 16 1
# 1 22 1
# 1 26 1
# 1 28 1