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70-2_2_417361 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_417361

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.358

UC volume (Å³)

2479.568

avg. TD₁₀

815

Lattice Parameters

13.549

13.554

13.502

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 34 56 76 101 134 176 210 251 302 364 412 469
VS T1	4_{2}.10_{8}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 9 17 33 54 76 98 138 175 205 245 315 364 398 460
VS T2	4.6_{2}.4.6_{2}.4_{2}.10_{4}

Topological Spheres data

D_i	D_f	D_sf
3.11	2.69	2.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_417361_bgbmin.cif
# energy = 0.004763
#FD = 19.36 T-atoms/1000 Angstroms^3

_cell_length_a           13.5488
_cell_length_b           13.5541
_cell_length_c           13.5022
_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 0.02785 0.02795 0.18157
O O_11_1 0.12500 -0.01325 0.12500
O O_11_2 -0.01350 0.12500 0.12500
O O_12_1 0.05568 0.05579 0.29440
O O_12_2 0.05648 0.05645 0.81689
Si Si2 0.12500 0.12500 0.36301

_iza_sc_Energy_eV_TO2 = 0.004763

_iza_sc_FrameworkDensity = 19.358084

_iza_sc_avgTD10 = 813.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 33 54 76 98 138 175 205 245 315 364 398 460 
1 4 10 19 34 56 76 101 134 176 210 251 302 364 412 469

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4_{2}.10_{4}
4_{2}.10_{8}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 15 13.548836352 13.554105361 13.502245912 0.027847566 0.027950982 0.181571697 0.363005450 -0.013253718 -0.013500499 0.055683257 0.055793998 0.294398503 0.056477398 0.056450716 0.816891050 0.004763461
# Graph Descriptor
# 70-2
# 2
# 0 1 
# 4
# 0 8 0
# 0 12 0
# 0 0 1
# 0 20 1