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88-2_2_40236 Dupes Run TOTOPOL

Structure Data

Name

88-2_2_40236

Type Code

n/a

Spacegroup

I 41/a

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

30.973

UC volume (Å³)

1033.158

avg. TD₁₀

698

Lattice Parameters

11.229

8.193

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 28 48 66 84 115 150 178 206 255 312 346 384
VS T1	3.4.6.6.10.10
CS T2	1 4 8 17 28 45 66 88 114 141 182 213 252 300 348 399
VS T2	3.3.6.10.10.10

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_88-2_2_40236_bgbmin.cif
# energy = 0.765820
#FD = 30.97 T-atoms/1000 Angstroms^3

_cell_length_a           11.2294
_cell_length_b           11.2294
_cell_length_c           8.1932
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_Int_Tables_number 88
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13828 0.09869 0.78678
O O_11_1 0.24993 0.06153 0.89880
O O_12_1 0.19613 0.24999 0.42683
O O_12_2 0.00004 0.10541 0.43026
Si Si2 0.00185 0.08551 0.22304
O O_22_1 0.11124 0.14210 0.13007

_iza_sc_Energy_eV_TO2 = 0.765820

_iza_sc_FrameworkDensity = 30.972957

_iza_sc_avgTD10 = 696.500

loop_
_iza_sc_CoordinationSequence
1 4 8 17 28 45 66 88 114 141 182 213 252 300 348 399 
1 4 9 16 28 48 66 84 115 150 178 206 255 312 346 384

loop_
_iza_sc_VertexSymbols
3.3.6.10.10.10
3.4.6.6.10.10

#MMJT_TO_anneal_parms 20 11.229399612 8.193212728 0.138276974 0.098693056 0.786781043 0.001853221 0.085514966 0.223043637 0.249933142 0.061526432 0.898800335 0.196131352 0.249986801 0.426831400 0.000036079 0.105413810 0.430262788 0.111241655 0.142095968 0.130068060 0.765820197
# Graph Descriptor
# 88-2
# 2
# 0 0 
# 4
# 0 9 0
# 0 13 1
# 0 20 1
# 1 17 1