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178_2_11527117 Dupes Run TOTOPOL

Structure Data

Name

178_2_11527117

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

30.922

UC volume (Å³)

776.142

avg. TD₁₀

1294

Lattice Parameters

5.442

30.262

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 47 78 119 165 219 280 346 419 501 590 686 789
VS T1	4.8_{4}.4.8_{7}.8_{2}.8_{3}

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_11527117_bgbmin.cif
# energy = 0.525593
#FD = 30.92 T-atoms/1000 Angstroms^3

_cell_length_a           5.4420
_cell_length_b           5.4420
_cell_length_c           30.2617
_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 0.42982 0.15757 0.53846
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.61054 0.30527 0.58333
O O_12_1 0.21374 0.10652 0.71469
O O_12_2 0.52875 0.06329 0.64902
Si Si2 0.22312 0.00000 0.87033
O O_22_1 0.21478 0.00000 1.00000
O O_22_2 0.34806 0.17403 0.08333

_iza_sc_Energy_eV_TO2 = 0.525593

_iza_sc_FrameworkDensity = 30.922361

_iza_sc_avgTD10 = 1293.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 78 119 165 219 280 346 419 501 590 686 789 
1 4 10 24 47 78 119 165 219 280 346 419 501 590 686 789

loop_
_iza_sc_VertexSymbols
4.8_{4}.4.8_{7}.8_{2}.8_{3}
4.8_{4}.4.8_{7}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 18 5.441987281 30.261671652 0.429821440 0.157570405 0.538459524 0.223116605 0.000004509 0.870330420 0.499999733 0.305270326 0.213742002 0.106519386 0.714688628 0.528745736 0.063290325 0.649018900 0.214780131 0.174029605 0.525592697
# Graph Descriptor
# 178
# 2
# 0 0 
# 6
# 0 22 0
# 0 35 0
# 0 8 1
# 0 10 1
# 1 25 1
# 1 27 1