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70-2_2_545083 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_545083

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

25.084

UC volume (Å³)

1594.642

avg. TD₁₀

764

Lattice Parameters

20.921

9.886

7.711

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 20 36 60 92 128 160 212 260 306 372 436 488
VS T1	3.3.14_{32}.14_{32}.14_{32}.14_{32}
CS T2	1 4 8 14 24 40 68 96 130 172 214 261 320 373 434 508
VS T2	3.14_{16}.4.14_{32}.4.14_{32}

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_545083_bgbmin.cif
# energy = 0.745447
#FD = 25.08 T-atoms/1000 Angstroms^3

_cell_length_a           20.9205
_cell_length_b           9.8856
_cell_length_c           7.7106
_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 0.00024 -0.02873 0.23331
O O_11_1 0.03469 -0.12500 0.37500
O O_11_2 0.01201 0.13310 0.29404
O O_12_1 0.07557 0.02738 0.72848
Si Si2 0.12500 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.745447

_iza_sc_FrameworkDensity = 25.083959

_iza_sc_avgTD10 = 763.400

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 40 68 96 130 172 214 261 320 373 434 508 
1 4 8 12 20 36 60 92 128 160 212 260 306 372 436 488

loop_
_iza_sc_VertexSymbols
3.14_{16}.4.14_{32}.4.14_{32}
3.3.14_{32}.14_{32}.14_{32}.14_{32}

#MMJT_TO_anneal_parms 13 20.920463285 9.885637261 7.710595980 0.000240648 -0.028728557 0.233312501 0.034690299 0.012009681 0.133099771 0.294035167 0.075573843 0.027380711 0.728483533 0.745446704
# Graph Descriptor
# 70-2
# 2
# 0 12 
# 3
# 0 10 0
# 0 17 0
# 0 15 1