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42_4_15513173 Dupes Run TOTOPOL

Structure Data

Name

42_4_15513173

Type Code

n/a

Spacegroup

F m m 2

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

17.458

UC volume (Å³)

2749.483

avg. TD₁₀

690

Lattice Parameters

24.540

21.152

5.297

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393
VS T1	4.6.4.6.6.12
CS T2	1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378
VS T2	4.4.4.4.12.16_{2}

Topological Spheres data

D_i	D_f	D_sf
6.76	5.14	1.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_42_4_15513173_bgbmin.cif
# energy = 0.432573
#FD = 17.46 T-atoms/1000 Angstroms^3

_cell_length_a           24.5403
_cell_length_b           21.1523
_cell_length_c           5.2968
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m 2'
_symmetry_Int_Tables_number 42

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11698 0.20719 0.00000
O O_11_1 0.12418 0.25972 0.22222
O O_12_1 0.16210 0.15145 0.04049
O O_14_1 0.05603 0.17351 0.01119
Si Si2 0.22531 0.14030 0.11950
O O_22_1 0.23724 0.17113 0.39654
O O_23_1 0.26150 0.06590 0.63909
Si Si3 0.23098 0.00000 0.57691
O O_33_1 0.22040 0.00000 0.87648
Si Si4 0.00000 0.21182 0.06567
O O_44_1 0.00000 0.22964 0.36756

_iza_sc_Energy_eV_TO2 = 0.432573

_iza_sc_FrameworkDensity = 17.457919

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.12
4.4.4.4.12.16_{2}
4.4.4.4.12.16_{2}

#MMJT_TO_anneal_parms 31 24.540324785 21.152288579 5.296769767 0.116977342 0.207186017 0.225305001 0.140302495 0.119502991 0.230976874 0.576910947 0.211822279 0.065665064 0.124180920 0.259720499 0.222218789 0.162104651 0.151448140 0.040494831 0.056032518 0.173511460 0.011189728 0.237240946 0.171132455 0.396536537 0.261499240 0.065902014 0.639091163 0.220396279 0.876476746 0.229641883 0.367555765 0.432572963
# Graph Descriptor
# 42
# 4
# 0 0 3 4 
# 7
# 0 16 0
# 0 0 1
# 0 0 3
# 1 21 1
# 1 9 2
# 2 8 2
# 3 6 3