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123_5_122312 Dupes Run TOTOPOL

Structure Data

Name

123_5_122312

Type Code

ATN

Spacegroup

123

P 4/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.323

UC volume (Å³)

3492.956

avg. TD₁₀

834

Lattice Parameters

12.868

21.096

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477
VS T1	4.6.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
5.72	3.76	1.72

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_123_5_122312_bgbmin.cif
# energy = 0.010708
#FD = 18.32 T-atoms/1000 Angstroms^3

_cell_length_a           12.8676
_cell_length_b           12.8676
_cell_length_c           21.0959
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20500 0.38143 0.25054
O O_11_1 0.24738 0.50000 0.25108
O O_11_2 0.30281 0.30281 0.25110
O O_12_1 0.13616 0.36238 0.18752
O O_13_1 0.13388 0.36176 0.31253
Si Si2 0.11781 0.29471 0.12390
O O_22_1 0.00000 0.24988 0.12365
O O_22_2 0.19887 0.19887 0.12184
O O_24_1 0.13460 0.36815 0.06256
Si Si3 0.11734 0.29438 0.37641
O O_33_1 0.00000 0.24854 0.37763
O O_33_2 0.19925 0.19925 0.37807
O O_35_1 0.13479 0.36836 0.43738
Si Si4 0.20594 0.38346 0.00000
O O_44_1 0.25414 0.50000 0.00000
O O_44_2 0.29929 0.29929 0.00000
Si Si5 0.20609 0.38351 0.50000
O O_55_1 0.25447 0.50000 0.50000
O O_55_2 0.29926 0.29926 0.50000

_iza_sc_Energy_eV_TO2 = 0.010708

_iza_sc_FrameworkDensity = 18.322561

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 43 12.867620033 21.095865384 0.205004941 0.381434150 0.250538905 0.117811834 0.294714505 0.123896052 0.117337470 0.294383453 0.376409372 0.205936649 0.383464603 0.206087874 0.383513409 0.247375798 0.251077706 0.302807413 0.251101112 0.136157304 0.362377273 0.187518571 0.133878579 0.361764909 0.312531982 0.249879397 0.123645038 0.198865850 0.121835524 0.134598467 0.368148151 0.062563283 0.248541551 0.377634730 0.199252638 0.378072722 0.134790707 0.368361525 0.437377561 0.254138432 0.299290486 0.254473621 0.299263982 0.010707786
# Graph Descriptor
# 123
# 5
# 0 0 0 16 17 
# 14
# 0 39 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 40 1
# 1 44 1
# 1 0 3
# 2 40 2
# 2 44 2
# 2 0 4
# 3 14 3
# 3 16 3
# 4 15 4
# 4 17 4