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164_4_54336423 Dupes Run TOTOPOL

Structure Data

Name

164_4_54336423

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

28.567

UC volume (Å³)

1680.242

avg. TD₁₀

916

Lattice Parameters

17.331

6.460

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T1	4.6.4.6.6.6_{2}
CS T2	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T2	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

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_164_4_54336423_bgbmin.cif
# energy = 0.618785
#FD = 28.57 T-atoms/1000 Angstroms^3

_cell_length_a           17.3309
_cell_length_b           17.3309
_cell_length_c           6.4595
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32672 0.00000 0.21278
O O_11_1 0.28098 0.00000 1.00000
O O_12_1 0.23283 -0.04437 0.31723
O O_13_1 0.40108 0.09409 0.35774
O O_14_1 0.42724 0.06536 -0.12605
Si Si2 0.16754 0.00000 0.27351
O O_22_1 0.13983 0.00000 0.50000
O O_22_2 0.14454 0.07227 0.83621
O O_22_3 0.21196 0.10598 0.20177
Si Si3 0.49793 0.16670 0.49492
O O_33_1 0.56617 0.13233 0.44748
O O_33_2 0.53719 0.26860 0.41238
O O_34_1 0.50249 0.17673 -0.24970
Si Si4 0.48968 0.15759 0.00000
O O_44_1 0.58956 0.17913 0.07059
O O_44_2 0.45407 0.22704 0.06427

_iza_sc_Energy_eV_TO2 = 0.618785

_iza_sc_FrameworkDensity = 28.567476

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 40 17.330912992 6.459454547 0.326717985 0.000000037 0.212779586 0.167535441 0.000003347 0.273505849 0.497929036 0.166695759 0.494917337 0.489678578 0.157594735 0.000000121 0.280979693 0.232832593 -0.044368262 0.317228617 0.401079395 0.094085208 0.357735393 0.427238577 0.065359858 -0.126051254 0.139827416 0.072270739 0.836209254 0.105980901 0.201769569 0.132333469 0.447484826 0.268597130 0.412375062 0.502485835 0.176731279 -0.249701900 0.179126703 0.070589295 0.227035144 0.064274068 0.618785132
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 0 1
# 0 0 2
# 0 18 3
# 1 19 1
# 1 36 1
# 1 48 1
# 2 45 2
# 2 48 2
# 2 1 3
# 3 45 3
# 3 48 3