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178_2_11551984 Dupes Run TOTOPOL

Structure Data

Name

178_2_11551984

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

29.166

UC volume (Å³)

822.868

avg. TD₁₀

1053

Lattice Parameters

10.398

8.788

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611
VS T1	4.6.6.6_{2}.6_{3}.8_{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 1.009

data_178_2_11551984_bgbmin.cif
# energy = 0.988554
#FD = 29.17 T-atoms/1000 Angstroms^3

_cell_length_a           10.3980
_cell_length_b           10.3980
_cell_length_c           8.7882
_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 0.38521 0.00000 0.61861
O O_11_1 0.26638 0.00000 0.50000
O O_12_1 0.44229 0.11395 0.75326
O O_12_2 0.56437 0.12913 0.45462
O O_12_3 0.40212 0.13098 0.26292
Si Si2 0.42798 0.13022 0.93263
O O_22_1 0.27221 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.988554

_iza_sc_FrameworkDensity = 29.166116

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611 
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{2}
4.6.6.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 19 10.398004050 8.788242692 0.385205909 0.000000960 0.618611480 0.427975411 0.130219495 0.932628192 0.266383832 0.442288787 0.113953087 0.753261909 0.564368352 0.129125748 0.454616204 0.402117074 0.130982787 0.262917489 0.272212896 0.988554119
# Graph Descriptor
# 178
# 2
# 0 0 
# 5
# 0 22 0
# 0 0 1
# 0 14 1
# 0 16 1
# 1 23 1