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196_2_1483264 Dupes Run TOTOPOL

Structure Data

Name

196_2_1483264

Type Code

n/a

Spacegroup

196

F 2 3

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

11.954

UC volume (Å³)

8030.639

avg. TD₁₀

571

Lattice Parameters

20.026

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 20 30 48 70 99 125 151 186 233 276 310 353
VS T1	3.15_{12}.4.6.4.6

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 1.009

data_196_2_1483264_bgbmin.cif
# energy = 0.590613
#FD = 11.95 T-atoms/1000 Angstroms^3

_cell_length_a           20.0255
_cell_length_b           20.0255
_cell_length_c           20.0255
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 3'
_symmetry_Int_Tables_number 196

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20647 0.19655 0.10468
O O_11_1 0.25000 0.25000 0.06051
O O_11_2 0.34176 0.25633 0.15132
O O_12_1 0.18154 0.12446 0.06894
Si Si2 0.14486 0.05392 0.04315
O O_22_1 0.50000 0.31078 0.00000
O O_22_2 0.40889 0.40161 0.00577

_iza_sc_Energy_eV_TO2 = 0.590613

_iza_sc_FrameworkDensity = 11.954147

_iza_sc_avgTD10 = 570.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 20 30 48 70 99 125 151 186 233 276 310 353 
1 4 8 14 20 30 48 70 99 125 151 186 233 276 310 353

loop_
_iza_sc_VertexSymbols
3.15_{12}.4.6.4.6
3.15_{12}.4.6.4.6

#MMJT_TO_anneal_parms 18 20.025539221 0.206473813 0.196552460 0.104680898 0.144861961 0.053918622 0.043152585 0.060512152 0.341755136 0.256330961 0.151318873 0.181544088 0.124461594 0.068937703 0.310775902 0.408891691 0.401613885 0.005769902 0.590613060
# Graph Descriptor
# 196
# 2
# 0 0 
# 5
# 0 6 0
# 0 19 0
# 0 0 1
# 1 13 1
# 1 19 1