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70-2_2_487983 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_487983

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

23.548

UC volume (Å³)

2038.372

avg. TD₁₀

964

Lattice Parameters

33.876

7.171

8.391

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 33 53 81 114 160 214 266 322 390 458 526 608
VS T1	4.8.4.8.4_{2}.5
CS T2	1 4 10 17 30 58 88 124 166 214 270 334 388 455 536 620
VS T2	4_{2}.5.5.5.12_{16}.12_{16}

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_487983_bgbmin.cif
# energy = 0.424071
#FD = 23.55 T-atoms/1000 Angstroms^3

_cell_length_a           33.8757
_cell_length_b           7.1712
_cell_length_c           8.3908
_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 0.09640 -0.05226 0.54002
O O_11_1 0.12500 0.12500 0.48066
O O_11_2 0.12500 -0.20449 0.62500
O O_11_3 0.07691 -0.12500 0.37500
O O_12_1 0.05906 -0.02024 0.68095
Si Si2 0.02563 0.12500 0.62500
O O_22_1 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.424071

_iza_sc_FrameworkDensity = 23.548197

_iza_sc_avgTD10 = 963.333

loop_
_iza_sc_CoordinationSequence
1 4 9 19 33 53 81 114 160 214 266 322 390 458 526 608 
1 4 10 17 30 58 88 124 166 214 270 334 388 455 536 620

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.5
4_{2}.5.5.5.12_{16}.12_{16}

#MMJT_TO_anneal_parms 13 33.875661421 7.171243229 8.390760720 0.096396738 -0.052258598 0.540021668 0.025633513 0.480664044 -0.204486533 0.076907692 0.059061101 -0.020237389 0.680946589 0.424070865
# Graph Descriptor
# 70-2
# 2
# 0 7 
# 5
# 0 5 0
# 0 9 0
# 0 10 0
# 0 0 1
# 1 15 1