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119_4_435339 Dupes Run TOTOPOL

Structure Data

Name

119_4_435339

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.595

UC volume (Å³)

3266.168

avg. TD₁₀

812

Lattice Parameters

13.257

18.585

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 75 105 136 171 210 256 309 361 415 476
VS T1	4.4.6.8.6.10_{2}
CS T2	1 4 8 14 27 50 78 104 132 171 219 263 300 350 421 490
VS T2	4.4.4.6.4.10_{4}

Topological Spheres data

D_i	D_f	D_sf
6.76	3.14	1.83

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_435339_bgbmin.cif
# energy = 0.242149
#FD = 19.59 T-atoms/1000 Angstroms^3

_cell_length_a           13.2566
_cell_length_b           13.2566
_cell_length_c           18.5855
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11192 0.12003 0.20324
O O_11_1 0.10164 0.00000 0.19431
O O_11_2 0.00000 0.17043 0.20049
O O_12_1 0.17812 0.16085 0.13691
O O_13_1 0.35654 0.33366 0.21964
Si Si2 0.21662 0.11779 0.05993
O O_22_1 0.25187 0.00000 0.06710
O O_22_2 0.12772 0.12772 0.00000
O O_24_1 0.30879 0.18868 0.03559
Si Si3 0.38222 0.38308 0.14149
O O_33_1 0.39275 0.50000 0.15816
O O_33_2 0.50000 0.34872 0.11613
O O_34_1 0.27965 0.37337 0.08738
Si Si4 0.39192 0.26365 0.00000
O O_44_1 0.50000 0.21650 0.01210
O O_44_2 0.38405 0.38405 0.00000

_iza_sc_Energy_eV_TO2 = 0.242149

_iza_sc_FrameworkDensity = 19.594944

_iza_sc_avgTD10 = 811.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 27 50 78 104 132 171 219 263 300 350 421 490 
1 4 10 20 33 50 75 105 136 171 210 256 309 361 415 476 
1 4 8 14 27 50 78 104 132 171 219 263 300 350 421 490 
1 4 10 20 33 50 75 105 136 171 210 256 309 361 415 476

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.10_{4}
4.4.6.8.6.10_{2}
4.4.4.6.4.10_{4}
4.4.6.8.6.10_{2}

#MMJT_TO_anneal_parms 40 13.256575204 18.585458258 0.111922603 0.120026517 0.203235448 0.216622463 0.117788281 0.059925587 0.382224302 0.383081356 0.141488864 0.391924031 0.263650457 0.000000007 0.101641865 0.194307662 0.170428355 0.200485630 0.178118775 0.160846715 0.136906821 0.356537460 0.333657824 0.219638530 0.251871906 0.067098781 0.127721658 0.308789483 0.188681344 0.035590617 0.392749018 0.158160862 0.348720555 0.116127327 0.279652308 0.373372933 0.087379900 0.216504552 0.012102166 0.384046761 0.242149458
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 15 0
# 0 0 1
# 0 26 2
# 1 13 1
# 1 17 1
# 1 0 3
# 2 14 2
# 2 16 2
# 2 17 3
# 3 16 3
# 3 17 3