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69_4_12891906 Dupes Run TOTOPOL

Structure Data

Name

69_4_12891906

Type Code

n/a

Spacegroup

F m m m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

23.324

UC volume (Å³)

4801.967

avg. TD₁₀

1027

Lattice Parameters

11.676

17.806

23.098

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 38 62 91 127 174 225 279 342 409 487 567 650
VS T1	4.5.4.7.5.12
CS T2	1 4 10 22 39 63 94 129 172 218 270 339 411 479 559 653
VS T2	4.6.4.6.8_{2}.14_{5}
CS T3	1 4 11 23 39 61 92 130 171 219 277 339 405 485 576 660
VS T3	4.6.5_{2}.6.8.0
CS T4	1 4 9 18 36 62 97 133 165 214 279 338 398 478 571 654
VS T4	4.6.4.6.4.7

Topological Spheres data

D_i	D_f	D_sf
4.44	0.99	0.80

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_69_4_12891906_bgbmin.cif
# energy = 0.271212
#FD = 23.32 T-atoms/1000 Angstroms^3

_cell_length_a           11.6757
_cell_length_b           17.8062
_cell_length_c           23.0975
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11777 0.22618 0.18430
O O_11_1 0.25000 0.25000 0.16589
O O_11_2 0.11051 0.25000 0.25000
O O_11_3 0.00000 0.26033 0.15204
O O_12_1 0.10916 0.13687 0.18240
Si Si2 0.21645 0.08536 0.18122
O O_22_1 0.25000 0.09086 0.25000
O O_22_2 0.17951 0.00000 0.16710
O O_23_1 0.30478 0.11858 0.12579
Si Si3 0.24384 0.15741 0.06343
O O_33_1 0.25000 0.25000 0.05873
O O_33_2 0.28863 0.12379 0.00000
O O_34_1 0.11309 0.13522 0.07062
Si Si4 0.00000 0.08407 0.06503
O O_44_1 0.00000 0.00000 0.09611
O O_44_2 0.00000 0.06860 0.00000

_iza_sc_Energy_eV_TO2 = 0.271212

_iza_sc_FrameworkDensity = 23.323772

_iza_sc_avgTD10 = 1025.714

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 62 91 127 174 225 279 342 409 487 567 650 
1 4 11 23 39 61 92 130 171 219 277 339 405 485 576 660 
1 4 10 22 39 63 94 129 172 218 270 339 411 479 559 653 
1 4 9 18 36 62 97 133 165 214 279 338 398 478 571 654

loop_
_iza_sc_VertexSymbols
4.5.4.7.5.12
4.6.5_{2}.6.8.0
4.6.4.6.8_{2}.14_{5}
4.6.4.6.4.7

#MMJT_TO_anneal_parms 35 11.675702775 17.806220078 23.097472673 0.117773865 0.226178155 0.184299724 0.216447158 0.085360233 0.181216470 0.243837884 0.157411850 0.063433128 0.084071511 0.065034719 0.165885067 0.110506748 0.260334568 0.152041711 0.109157983 0.136868037 0.182402397 0.090862448 0.179514340 0.167098970 0.304780393 0.118580424 0.125794672 0.058733381 0.288625237 0.123787739 0.113087187 0.135220562 0.070621093 0.096106526 0.068603646 0.271212329
# Graph Descriptor
# 69
# 4
# 0 0 0 18 
# 12
# 0 6 0
# 0 12 0
# 0 24 0
# 0 0 1
# 1 9 1
# 1 21 1
# 1 0 2
# 2 6 2
# 2 19 2
# 2 0 3
# 3 1 3
# 3 7 3