Viewer

70-2_2_438465 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_438465

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

33.333

UC volume (Å³)

1440.002

avg. TD₁₀

1559

Lattice Parameters

18.851

11.366

6.721

90.000

Topological Data

CS and VS

CS T1	1 4 12 31 56 94 138 195 266 339 418 506 606 718 830 955
VS T1	6.6.6.6.6_{2}.6_{2}
CS T2	1 4 12 28 57 94 142 199 265 337 421 509 609 715 836 957
VS T2	6.6_{3}.6.6_{3}.8_{3}.8_{3}

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_438465_bgbmin.cif
# energy = 0.831144
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           18.8510
_cell_length_b           11.3660
_cell_length_c           6.7208
_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 0.01730 0.12500 0.87629
O O_11_1 0.02095 0.12500 0.62500
O O_11_2 0.00000 0.00000 1.00000
O O_12_1 0.08375 0.03171 0.29431
O O_12_2 0.06521 -0.14801 0.06036
Si Si2 0.12500 -0.05020 0.12500

_iza_sc_Energy_eV_TO2 = 0.831144

_iza_sc_FrameworkDensity = 33.333302

_iza_sc_avgTD10 = 1558.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 57 94 142 199 265 337 421 509 609 715 836 957 
1 4 12 31 56 94 138 195 266 339 418 506 606 718 830 955

loop_
_iza_sc_VertexSymbols
6.6_{3}.6.6_{3}.8_{3}.8_{3}
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 14 18.851048825 11.366033440 6.720760926 0.017303357 0.124998875 0.876289403 -0.050202313 0.020950041 0.083751087 0.031712852 0.294308816 0.065205115 -0.148007017 0.060357379 0.831143659
# Graph Descriptor
# 70-2
# 2
# 0 2 
# 4
# 0 13 0
# 0 16 0
# 0 6 1
# 0 15 1