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103_3_4774848 Dupes Run TOTOPOL

Structure Data

Name

103_3_4774848

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

23.408

UC volume (Å³)

1025.270

avg. TD₁₀

901

Lattice Parameters

14.290

5.021

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
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_4774848_bgbmin.cif
# energy = 0.632623
#FD = 23.41 T-atoms/1000 Angstroms^3

_cell_length_a           14.2903
_cell_length_b           14.2903
_cell_length_c           5.0206
_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 0.26122 0.00000 0.00000
O O_11_1 0.20044 0.02791 0.24764
O O_12_1 0.26161 0.11235 0.54974
O O_13_1 0.03986 0.36768 0.41347
Si Si2 0.29560 0.21763 0.49999
O O_22_1 0.23646 0.29608 0.67445
O O_23_1 0.38851 0.21727 0.69373
Si Si3 0.13102 0.43713 0.36696
O O_33_1 0.13324 0.52974 0.17909

_iza_sc_Energy_eV_TO2 = 0.632623

_iza_sc_FrameworkDensity = 23.408463

_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 14.290282848 5.020612334 0.261220286 0.000000004 0.295601834 0.217634475 0.499994496 0.131021332 0.437125138 0.366959664 0.200439625 0.027910644 0.247639689 0.261606809 0.112352091 0.549741257 0.039858787 0.367680023 0.413470647 0.236464487 0.296084333 0.674451263 0.388508527 0.217274351 0.693726451 0.133235608 0.529743137 0.179094313 0.632623376
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 10 1
# 0 26 2
# 1 25 1
# 1 25 2
# 2 11 2