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119_4_515206 Dupes Run TOTOPOL

Structure Data

Name

119_4_515206

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.411

UC volume (Å³)

3675.895

avg. TD₁₀

795

Lattice Parameters

13.345

20.642

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448
VS T1	4.4.4.6.8.8
CS T2	1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456
VS T2	4.6.4.8_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
7.73	3.90	2.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_515206_bgbmin.cif
# energy = 0.006815
#FD = 17.41 T-atoms/1000 Angstroms^3

_cell_length_a           13.3447
_cell_length_b           13.3447
_cell_length_c           20.6417
_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 0.21541 0.11542 0.05938
O O_11_1 0.25235 0.00000 0.05444
O O_11_2 0.13983 0.13983 0.00000
O O_12_1 0.15777 0.13218 0.12752
O O_13_1 0.31146 0.18815 0.05552
Si Si2 0.11684 0.21836 0.17589
O O_22_1 0.00000 0.24018 0.16055
O O_24_1 0.18023 0.31999 0.16502
O O_24_2 0.12905 0.18051 0.25001
Si Si3 0.38461 0.28433 0.05927
O O_33_1 0.50000 0.24729 0.05385
O O_33_2 0.35994 0.35994 0.00000
O O_34_1 0.36833 0.34170 0.12756
Si Si4 0.28207 0.38310 0.17579
O O_44_1 0.26063 0.50000 0.16018

_iza_sc_Energy_eV_TO2 = 0.006815

_iza_sc_FrameworkDensity = 17.410671

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448 
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.8
4.4.4.6.8.8
4.6.4.8_{3}.6.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 39 13.344707101 20.641743014 0.215411981 0.115424964 0.059378854 0.116844284 0.218359445 0.175893467 0.384613841 0.284326437 0.059267073 0.282071007 0.383098946 0.175791163 0.252348909 0.054439502 0.139830923 0.157765632 0.132183839 0.127522935 0.311464818 0.188153316 0.055522371 0.240178761 0.160552950 0.180234622 0.319991119 0.165022931 0.129054081 0.180514972 0.250005984 0.247288898 0.053849369 0.359942880 0.368328938 0.341695949 0.127563537 0.260629107 0.160183806 0.006815143
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 15 1
# 1 0 3
# 1 26 3
# 2 16 2
# 2 17 2
# 2 0 3
# 3 14 3