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69_4_14574666 Dupes Run TOTOPOL

Structure Data

Name

69_4_14574666

Type Code

n/a

Spacegroup

F m m m

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

17.033

UC volume (Å³)

6575.540

avg. TD₁₀

1181

Lattice Parameters

21.864

14.143

21.264

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 40 76 124 188 268 346 428 532 644 756 882
VS T1	4.4.4.12_{2}.4.12_{2}
CS T2	1 4 10 23 44 74 118 172 240 318 394 484 596 706 818 952
VS T2	3.0.8_{2}.8_{2}.8_{2}.8_{2}
CS T3	1 4 9 18 31 56 93 140 207 278 353 448 545 648 773 898
VS T3	3.5_{2}.4.12_{2}.8_{4}.12_{4}
CS T4	1 4 9 15 27 50 83 138 207 270 349 446 539 646 769 890
VS T4	4.5.4.5.4.12_{2}

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_69_4_14574666_bgbmin.cif
# energy = 0.669503
#FD = 17.03 T-atoms/1000 Angstroms^3

_cell_length_a           21.8641
_cell_length_b           14.1433
_cell_length_c           21.2642
_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 0.18682 0.25000 0.18252
O O_11_1 0.25000 0.25000 0.14144
O O_12_1 0.30502 0.16504 0.24934
O O_12_2 0.31882 0.13709 0.32817
O O_13_1 0.12734 0.29757 0.14656
Si Si2 0.25000 0.11766 0.30704
O O_22_1 0.25000 0.08026 0.25000
O O_22_2 0.24793 0.00000 0.33054
Si Si3 0.06099 0.24352 0.32999
O O_33_1 0.06266 0.25000 0.25000
O O_33_2 0.00000 0.18048 0.34826
O O_34_1 0.05612 0.16033 0.12475
Si Si4 0.00000 0.11367 0.08441
O O_44_1 0.00000 0.00000 0.10474
O O_44_2 0.00000 0.11367 0.00000

_iza_sc_Energy_eV_TO2 = 0.669503

_iza_sc_FrameworkDensity = 17.032829

_iza_sc_avgTD10 = 1180.286

loop_
_iza_sc_CoordinationSequence
1 4 9 15 27 50 83 138 207 270 349 446 539 646 769 890 
1 4 8 13 21 40 76 124 188 268 346 428 532 644 756 882 
1 4 9 18 31 56 93 140 207 278 353 448 545 648 773 898 
1 4 10 23 44 74 118 172 240 318 394 484 596 706 818 952

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.12_{2}
4.4.4.12_{2}.4.12_{2}
3.5_{2}.4.12_{2}.8_{4}.12_{4}
3.0.8_{2}.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 35 21.864122356 14.143250812 21.264244466 0.186822787 0.249996058 0.182524331 0.249997928 0.117664505 0.307035165 0.060993817 0.243523932 0.329989454 0.113673812 0.084405094 0.141437065 0.305017398 0.165040983 0.249344672 0.318821476 0.137090353 0.328165791 0.127339359 0.297573992 0.146560521 0.080255322 0.247933545 0.330538921 0.062655789 0.180478950 0.348260137 0.056123178 0.160329580 0.124750093 0.104738362 0.113668216 0.669502868
# Graph Descriptor
# 69
# 4
# 0 0 0 18 
# 11
# 0 6 0
# 0 6 1
# 0 9 1
# 0 12 2
# 1 9 1
# 1 21 1
# 2 12 2
# 2 24 2
# 2 12 3
# 3 7 3
# 3 8 3