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70-2_2_356119 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_356119

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

24.393

UC volume (Å³)

2623.717

avg. TD₁₀

998

Lattice Parameters

22.194

22.238

5.316

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 60 91 127 167 212 267 329 395 466 547 633
VS T1	4.6.4.6.6.12_{32}

Topological Spheres data

D_i	D_f	D_sf
3.39	3.20	0.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_356119_bgbmin.cif
# energy = 0.225573
#FD = 24.39 T-atoms/1000 Angstroms^3

_cell_length_a           22.1937
_cell_length_b           22.2375
_cell_length_c           5.3162
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06654 0.02964 0.54395
O O_11_1 0.12500 -0.01331 0.62500
O O_11_2 0.00000 0.00000 0.50000
O O_12_1 0.07885 0.06063 0.27321
O O_12_2 0.06045 0.07754 0.77382
Si Si2 0.02986 0.06628 0.04599
O O_22_1 -0.01293 0.12500 0.12500
O O_22_2 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.225573

_iza_sc_FrameworkDensity = 24.393095

_iza_sc_avgTD10 = 997.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 91 127 167 212 267 329 395 466 547 633 
1 4 10 21 37 60 91 127 167 212 267 329 395 466 547 633

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{32}
4.6.4.6.6.12_{32}

#MMJT_TO_anneal_parms 17 22.193697489 22.237509540 5.316150444 0.066539365 0.029638618 0.543949839 0.029856150 0.066283686 0.045993068 -0.013312744 0.078852058 0.060633827 0.273206699 0.060451717 0.077535849 0.773818728 -0.012928629 0.225573430
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 6
# 0 9 0
# 0 15 0
# 0 0 1
# 0 1 1
# 1 12 1
# 1 14 1