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103_3_3717069 Dupes Run TOTOPOL

Structure Data

Name

103_3_3717069

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

18.211

UC volume (Å³)

1317.901

avg. TD₁₀

780

Lattice Parameters

15.615

5.405

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 49 66 101 136 164 202 238 276 344 406 452
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453
VS T2	3.6_{2}.6.6.6.6

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 1.014

data_103_3_3717069_bgbmin.cif
# energy = 0.450814
#FD = 18.21 T-atoms/1000 Angstroms^3

_cell_length_a           15.6152
_cell_length_b           15.6152
_cell_length_c           5.4049
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37248 0.05580 0.00000
O O_11_1 0.36138 -0.00693 0.23740
O O_12_1 0.29517 0.12651 0.02568
O O_13_1 0.10028 0.46841 0.49747
Si Si2 0.30840 0.22840 0.00968
O O_22_1 0.25963 0.27899 0.23309
O O_23_1 0.23857 0.40958 0.55071
Si Si3 0.50000 0.19940 0.46469
O O_33_1 0.52945 0.24634 0.20879

_iza_sc_Energy_eV_TO2 = 0.450814

_iza_sc_FrameworkDensity = 18.210863

_iza_sc_avgTD10 = 779.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453 
1 4 10 20 34 49 66 101 136 164 202 238 276 344 406 452 
1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 28 15.615201146 5.404873686 0.372482878 0.055796275 0.308395363 0.228399973 0.009675905 0.499999951 0.199401869 0.464693595 0.361377326 -0.006929240 0.237397744 0.295165849 0.126506449 0.025678414 0.100277468 0.468414191 0.497468517 0.259627500 0.278987145 0.233091173 0.238574474 0.409576286 0.550710052 0.529445550 0.246335492 0.208793852 0.450814444
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 16 2
# 1 25 1
# 1 16 2
# 2 15 2