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70-2_2_544239 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_544239

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

24.790

UC volume (Å³)

1613.541

avg. TD₁₀

764

Lattice Parameters

21.063

9.801

7.816

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 24 40 68 96 130 172 214 261 320 373 434 508
VS T1	3.14_{16}.4.14_{32}.4.14_{32}
CS T2	1 4 8 12 20 36 60 92 128 160 212 260 306 372 436 488
VS T2	3.3.14_{32}.14_{32}.14_{32}.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_544239_bgbmin.cif
# energy = 0.672976
#FD = 24.79 T-atoms/1000 Angstroms^3

_cell_length_a           21.0634
_cell_length_b           9.8013
_cell_length_c           7.8157
_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 0.00000 -0.03813 0.73299
O O_11_1 0.03655 -0.12500 0.87500
O O_11_2 0.00405 0.12599 0.79286
O O_12_1 0.07629 0.03653 0.23922
Si Si2 0.12500 0.12500 0.12500

_iza_sc_Energy_eV_TO2 = 0.672976

_iza_sc_FrameworkDensity = 24.790145

_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 21.063424096 9.801345014 7.815671227 0.000000080 -0.038130156 0.732991985 0.036549921 0.004046140 0.125990090 0.792861669 0.076294187 0.036527264 0.239218904 0.672976311
# Graph Descriptor
# 70-2
# 2
# 0 11 
# 3
# 0 11 0
# 0 17 0
# 0 15 1