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70-2_2_412626 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_412626

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

31.814

UC volume (Å³)

2011.728

avg. TD₁₀

1242

Lattice Parameters

12.812

9.084

17.285

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774
VS T1	4.8_{7}.4.8_{7}.8_{6}.8_{6}

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 1.011

data_70-2_2_412626_bgbmin.cif
# energy = 0.637190
#FD = 31.81 T-atoms/1000 Angstroms^3

_cell_length_a           12.8119
_cell_length_b           9.0843
_cell_length_c           17.2848
_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 0.00699 0.08045 0.85437
O O_12_1 0.09604 -0.00703 0.79975
O O_12_2 0.01767 -0.01737 0.92917
O O_12_3 0.02225 0.00804 0.34406
O O_12_4 0.10240 -0.05422 0.19471
Si Si2 0.11925 -0.07189 0.28959

_iza_sc_Energy_eV_TO2 = 0.637190

_iza_sc_FrameworkDensity = 31.813501

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774 
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 21 12.811937918 9.084257964 17.284794921 0.006993417 0.080450725 0.854365181 0.119253827 -0.071890794 0.289594425 0.096041869 -0.007031250 0.799753598 0.017669197 -0.017372380 0.929167242 0.022254385 0.008041009 0.344055160 0.102404489 -0.054223324 0.194709179 0.637189833
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 4
# 0 3 1
# 0 9 1
# 0 13 1
# 0 15 1