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119_5_53866171 Dupes Run TOTOPOL

Structure Data

Name

119_5_53866171

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

19.792

UC volume (Å³)

4041.987

avg. TD₁₀

782

Lattice Parameters

13.535

22.064

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452
VS T1	4.8.4.8.4_{2}.6
CS T2	1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448
VS T2	4_{2}.4_{2}.6.6.10_{8}.10_{8}

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_119_5_53866171_bgbmin.cif
# energy = 0.781591
#FD = 19.79 T-atoms/1000 Angstroms^3

_cell_length_a           13.5350
_cell_length_b           13.5350
_cell_length_c           22.0637
_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 0.26423 0.11950 0.04221
O O_11_1 0.24114 0.00000 0.05458
O O_11_2 0.17634 0.17634 0.00000
O O_12_1 0.29861 0.18281 0.10414
O O_13_1 0.36951 0.12912 0.00859
Si Si2 0.22608 0.24715 0.14417
O O_23_1 0.16926 0.31147 0.09282
O O_24_1 0.26496 0.34060 0.18355
O O_25_1 0.17806 0.15775 0.18656
Si Si3 0.22362 0.37840 0.03509
O O_33_1 0.24343 0.50000 0.04867
O O_33_2 0.31848 0.31848 0.00000
Si Si4 0.10787 0.23187 0.25000
O O_44_1 0.00000 0.26973 0.25925
O O_44_2 0.17311 0.32689 0.25000
O O_45_1 0.37321 0.37404 0.21672
Si Si5 0.38973 0.27357 0.25000
O O_55_1 0.50000 0.24294 0.26180
O O_55_2 0.32125 0.17875 0.25000

_iza_sc_Energy_eV_TO2 = 0.781591

_iza_sc_FrameworkDensity = 19.792267

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}
4.8.4.8.4_{2}.6
4.8.4.8.4_{2}.6
4.8.4.8.4_{2}.6

#MMJT_TO_anneal_parms 47 13.534991024 22.063708100 0.264230055 0.119499445 0.042211568 0.226082632 0.247146751 0.144171740 0.223622842 0.378404338 0.035086484 0.107869729 0.231870480 0.249999833 0.389731405 0.273568020 0.249999607 0.241137509 0.054579150 0.176343393 0.298613166 0.182805495 0.104144479 0.369510933 0.129120805 0.008594928 0.169257608 0.311465334 0.092816001 0.264956900 0.340595322 0.183551032 0.178058702 0.157747464 0.186564334 0.243429703 0.048673636 0.318483742 0.269732248 0.259251649 0.326885567 0.373212708 0.374037044 0.216720536 0.242943954 0.261802777 0.178752314 0.781591338
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 17 0
# 0 0 1
# 0 17 2
# 1 0 2
# 1 26 3
# 1 26 4
# 2 14 2
# 2 17 2
# 3 15 3
# 3 26 3
# 3 26 4
# 4 16 4
# 4 26 4