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70-2_2_299416 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_299416

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

31.205

UC volume (Å³)

2050.929

avg. TD₁₀

701

Lattice Parameters

17.730

14.881

7.774

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412
VS T1	4.6_{2}.4.6_{2}.4.14_{110}

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_299416_bgbmin.cif
# energy = 0.662118
#FD = 31.21 T-atoms/1000 Angstroms^3

_cell_length_a           17.7296
_cell_length_b           14.8811
_cell_length_c           7.7735
_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 0.10745 -0.00275 0.29665
O O_11_1 0.12500 0.04472 0.12500
O O_12_1 0.04970 0.04550 0.40924
O O_12_2 0.05783 0.02924 0.88245
O O_12_3 0.06874 -0.15067 0.53020
Si Si2 0.00520 0.12497 0.34030
O O_22_1 -0.01232 0.12500 0.12500

_iza_sc_Energy_eV_TO2 = 0.662118

_iza_sc_FrameworkDensity = 31.205462

_iza_sc_avgTD10 = 700.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412 
1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.14_{110}
4.6_{2}.4.6_{2}.4.14_{110}

#MMJT_TO_anneal_parms 20 17.729628529 14.881052771 7.773490384 0.107452976 -0.002753802 0.296652299 0.005197316 0.124974552 0.340304041 0.044716030 0.049700055 0.045502461 0.409235335 0.057827650 0.029241238 0.882451815 0.068737995 -0.150667478 0.530202790 -0.012323253 0.662118368
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 8 0
# 0 0 1
# 0 5 1
# 0 20 1
# 1 12 1