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177_2_3581772 Dupes Run TOTOPOL

Structure Data

Name

177_2_3581772

Type Code

n/a

Spacegroup

177

P 6 2 2

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

33.333

UC volume (Å³)

719.991

avg. TD₁₀

1702

Lattice Parameters

13.543

4.533

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 27 60 103 156 231 320 418 527 645 781 926 1076 1245
VS T1	4.10_{11}.6.8_{2}.6_{3}.8
CS T2	1 4 11 23 46 83 128 184 259 350 454 564 684 822 973 1138
VS T2	4.6_{3}.6.6.6_{2}.6_{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 1.011

data_177_2_3581772_bgbmin.cif
# energy = 0.971892
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           13.5427
_cell_length_b           13.5427
_cell_length_c           4.5330
_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 0.28062 0.21401 0.20405
O O_11_1 0.31869 0.00000 0.00000
O O_11_2 0.21442 0.00000 0.50000
O O_11_3 0.21161 0.10581 0.00000
O O_12_1 0.39778 0.23847 0.24739
Si Si2 0.49502 0.35723 0.32670
O O_22_1 0.41237 0.00000 0.50000
O O_22_2 0.57029 0.14059 0.00000
O O_22_3 0.53928 0.26964 0.50000

_iza_sc_Energy_eV_TO2 = 0.971892

_iza_sc_FrameworkDensity = 33.333315

_iza_sc_avgTD10 = 1700.500

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 83 128 184 259 350 454 564 684 822 973 1138 
1 4 11 27 60 103 156 231 320 418 527 645 781 926 1076 1245

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6.6_{2}.6_{2}
4.10_{11}.6.8_{2}.6_{3}.8

#MMJT_TO_anneal_parms 17 13.542717175 4.533049799 0.280618325 0.214012767 0.204050434 0.495021088 0.357228772 0.326698853 0.318691430 0.214418941 0.105805707 0.397776676 0.238474206 0.247391860 0.412370095 0.140589132 0.269640129 0.971892300
# Graph Descriptor
# 177
# 2
# 0 0 
# 7
# 0 10 0
# 0 11 0
# 0 28 0
# 0 0 1
# 1 11 1
# 1 22 1
# 1 29 1