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103_3_3671379 Dupes Run TOTOPOL

Structure Data

Name

103_3_3671379

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

23.468

UC volume (Å³)

1022.654

avg. TD₁₀

901

Lattice Parameters

14.256

5.032

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 51 77 109 147 192 227 277 344 411 468 528
VS T1	4.4.6_{2}.8_{6}.6_{3}.6_{3}
CS T2	1 4 11 22 36 57 85 117 153 192 236 291 357 417 467 534
VS T2	4.6_{3}.6.6.6_{2}.6_{2}
CS T3	1 4 11 22 36 52 79 122 161 192 234 292 360 422 481 548
VS T3	4.6_{3}.6.6.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
6.42	6.07	1.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_103_3_3671379_bgbmin.cif
# energy = 0.297882
#FD = 23.47 T-atoms/1000 Angstroms^3

_cell_length_a           14.2556
_cell_length_b           14.2556
_cell_length_c           5.0322
_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 0.24601 0.03136 0.00000
O O_11_1 0.19308 -0.03651 0.21073
O O_12_1 0.24000 0.13373 0.16906
O O_13_1 0.01833 0.35080 -0.02615
Si Si2 0.30135 0.22841 0.21791
O O_22_1 0.25781 0.31407 0.40379
O O_23_1 0.39213 0.19930 0.39602
Si Si3 0.09970 0.43301 0.00000
O O_33_1 0.09538 0.48208 0.28869

_iza_sc_Energy_eV_TO2 = 0.297882

_iza_sc_FrameworkDensity = 23.468119

_iza_sc_avgTD10 = 899.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 51 77 109 147 192 227 277 344 411 468 528 
1 4 11 22 36 52 79 122 161 192 234 292 360 422 481 548 
1 4 11 22 36 57 85 117 153 192 236 291 357 417 467 534

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{6}.6_{3}.6_{3}
4.6_{3}.6.6.6_{2}.6_{2}
4.6_{3}.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 28 14.255613775 5.032237363 0.246010115 0.031358670 0.301346545 0.228412819 0.217906242 0.099697208 0.433008993 0.000000006 0.193079616 -0.036510324 0.210729158 0.240001496 0.133729524 0.169060301 0.018327246 0.350796369 -0.026145705 0.257809545 0.314073581 0.403790150 0.392128921 0.199300725 0.396021439 0.095375505 0.482075733 0.288689255 0.297882025
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 7 2
# 1 25 1
# 1 25 2
# 2 11 2