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164_4_44041203 Dupes Run TOTOPOL

Structure Data

Name

164_4_44041203

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

20.110

UC volume (Å³)

2386.888

avg. TD₁₀

916

Lattice Parameters

17.713

8.785

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
4.46	2.61	2.22

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_44041203_bgbmin.cif
# energy = 0.011915
#FD = 20.11 T-atoms/1000 Angstroms^3

_cell_length_a           17.7128
_cell_length_b           17.7128
_cell_length_c           8.7847
_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 0.16834 0.00000 0.18156
O O_11_1 0.15465 0.00000 1.00000
O O_11_2 0.16696 0.08348 0.74446
O O_11_3 0.17998 0.08999 0.25298
O O_12_1 0.25454 -0.00712 0.21308
Si Si2 0.33000 0.00000 0.32508
O O_22_1 0.30102 0.00000 0.50000
O O_23_1 0.41930 0.08909 0.29081
O O_24_1 0.42707 0.08216 0.70220
Si Si3 0.48903 0.15376 0.16756
O O_33_1 0.58400 0.16800 0.20966
O O_33_2 0.49278 0.24639 0.17469
O O_34_1 0.46159 0.11396 0.99699
Si Si4 0.48957 0.15401 0.82651
O O_44_1 0.59015 0.18031 0.79559
O O_44_2 0.47978 0.23989 0.81099

_iza_sc_Energy_eV_TO2 = 0.011915

_iza_sc_FrameworkDensity = 20.109760

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
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

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
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}

#MMJT_TO_anneal_parms 40 17.712808981 8.784738536 0.168335538 0.000000173 0.181561807 0.329998417 0.000001068 0.325080718 0.489030380 0.153757439 0.167561229 0.489568468 0.154008959 0.826509988 0.154650138 0.083481072 0.744458155 0.089989957 0.252984894 0.254542573 -0.007124671 0.213079581 0.301017773 0.419298502 0.089089952 0.290805830 0.427071885 0.082158305 0.702197606 0.168000690 0.209659464 0.246388904 0.174693850 0.461593225 0.113957992 0.996991898 0.180308386 0.795585434 0.239892192 0.810994263 0.011915322
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 36 0
# 0 48 0
# 0 0 1
# 1 19 1
# 1 0 2
# 1 19 3
# 2 45 2
# 2 48 2
# 2 2 3
# 3 45 3
# 3 48 3