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177_2_901078 Dupes Run TOTOPOL

Structure Data

Name

177_2_901078

Type Code

n/a

Spacegroup

177

P 6 2 2

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

29.585

UC volume (Å³)

811.236

avg. TD₁₀

1613

Lattice Parameters

9.820

9.714

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 47 83 134 210 287 357 454 564 661 775 927 1077
VS T1	4.6_{2}.6.6.6.6

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_177_2_901078_bgbmin.cif
# energy = 0.472407
#FD = 29.58 T-atoms/1000 Angstroms^3

_cell_length_a           9.8198
_cell_length_b           9.8198
_cell_length_c           9.7143
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40758 0.10387 0.10380
O O_11_1 0.50000 0.50000 0.12650
O O_11_2 0.26087 0.26087 0.00000
O O_11_3 0.49801 0.24901 0.00000
O O_12_1 0.36642 0.18321 0.24999
Si Si2 0.40757 0.30371 0.39620
O O_22_1 0.50000 0.00000 0.37350
O O_22_2 0.26086 0.00000 0.50000
O O_22_3 0.49801 0.24900 0.50000

_iza_sc_Energy_eV_TO2 = 0.472407

_iza_sc_FrameworkDensity = 29.584738

_iza_sc_avgTD10 = 1612.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 83 134 210 287 357 454 564 661 775 927 1077 
1 4 11 24 47 83 134 210 287 357 454 564 661 775 927 1077

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 17 9.819750360 9.714310610 0.407582123 0.103874106 0.103797583 0.407567518 0.303708707 0.396204406 0.126500113 0.260870816 0.249005066 0.366417747 0.183212034 0.249991832 0.373503426 0.260859688 0.249003889 0.472406651
# Graph Descriptor
# 177
# 2
# 0 0 
# 7
# 0 6 0
# 0 12 0
# 0 28 0
# 0 0 1
# 1 7 1
# 1 11 1
# 1 29 1