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166_5_42325475 Dupes Run TOTOPOL

Structure Data

Name

166_5_42325475

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

25.885

UC volume (Å³)

6953.930

avg. TD₁₀

1211

Lattice Parameters

21.693

17.063

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745
VS T1	4.6_{2}.6.6.6.6

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_166_5_42325475_bgbmin.cif
# energy = 0.984445
#FD = 25.88 T-atoms/1000 Angstroms^3

_cell_length_a           21.6930
_cell_length_b           21.6930
_cell_length_c           17.0632
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46744 0.39740 0.06754
O O_11_1 0.44411 0.44411 0.00000
O O_11_2 0.54385 0.45615 0.10690
O O_12_1 0.48289 0.33626 0.03449
O O_13_1 0.25817 0.25882 0.20398
Si Si2 0.40821 0.27346 0.00001
O O_22_1 0.42484 0.21242 -0.03836
O O_23_1 0.33143 0.22268 0.06798
O O_24_1 0.41155 0.33501 -0.06483
Si Si3 0.25888 0.19925 0.13931
O O_33_1 0.23963 0.11982 0.17498
O O_35_1 0.18683 0.19040 0.10114
Si Si4 0.39537 0.46725 0.13194
O O_44_1 0.33333 0.48018 0.16667
O O_44_2 0.45507 0.54493 0.09603
O O_45_1 0.44075 0.44298 0.19986
Si Si5 0.20349 0.26681 0.06484
O O_55_1 0.26348 0.26348 0.00000
O O_55_2 0.12469 0.24938 0.02960

_iza_sc_Energy_eV_TO2 = 0.984445

_iza_sc_FrameworkDensity = 25.884701

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 48 21.692961021 17.063222245 0.467441924 0.397404059 0.067542697 0.408214740 0.273457441 0.000006214 0.258879304 0.199253906 0.139309691 0.395367635 0.467249606 0.131938682 0.203494507 0.266808131 0.064837675 0.444111970 0.456151030 0.106904740 0.482890403 0.336259575 0.034494938 0.258172509 0.258822336 0.203980678 0.212419507 -0.038360481 0.331433847 0.222684981 0.067983764 0.411554529 0.335005614 -0.064833610 0.119816623 0.174982471 0.186830372 0.190395589 0.101138951 0.480179606 0.544929204 0.096026351 0.440754442 0.442980153 0.199855952 0.263478561 0.249375840 0.029602902 0.984444815
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 37 1
# 1 0 2
# 1 7 3
# 2 37 2
# 2 0 4
# 3 20 3
# 3 34 3
# 3 20 4
# 4 7 4
# 4 35 4