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164_4_44684306 Dupes Run TOTOPOL

Structure Data

Name

164_4_44684306

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

24.983

UC volume (Å³)

1921.307

avg. TD₁₀

916

Lattice Parameters

16.992

7.684

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T1	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
CS T2	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T2	4.6.4.6.6.6_{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_164_4_44684306_bgbmin.cif
# energy = 0.458564
#FD = 24.98 T-atoms/1000 Angstroms^3

_cell_length_a           16.9918
_cell_length_b           16.9918
_cell_length_c           7.6840
_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 0.17330 0.00020 0.20343
O O_11_1 0.15427 0.00000 1.00000
O O_11_2 0.15823 0.07911 0.70635
O O_11_3 0.20273 0.10137 0.28135
O O_12_1 0.25220 -0.02669 0.21853
Si Si2 0.35033 0.00018 0.70026
O O_22_1 0.31861 0.00000 0.50000
O O_23_1 0.45609 0.06986 0.63783
O O_24_1 0.42457 0.09271 0.17683
Si Si3 0.49881 0.17243 0.67113
O O_33_1 0.60959 0.21917 0.69462
O O_33_2 0.47157 0.23578 0.55421
O O_34_1 0.44230 0.14811 0.83795
Si Si4 0.48779 0.15672 1.00000
O O_44_1 0.56499 0.12998 0.97634
O O_44_2 0.53049 0.26525 1.05061

_iza_sc_Energy_eV_TO2 = 0.458564

_iza_sc_FrameworkDensity = 24.983207

_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 16.991758688 7.683971836 0.173299082 0.000196829 0.203426198 0.350331263 0.000178812 0.700261887 0.498807214 0.172428767 0.671130627 0.487788458 0.156715756 0.999998504 0.154266845 0.079113671 0.706345033 0.101365102 0.281349026 0.252199129 -0.026687304 0.218530367 0.318608448 0.456087491 0.069863645 0.637833130 0.424574082 0.092712249 0.176826784 0.219174876 0.694623735 0.235783661 0.554205247 0.442301085 0.148110274 0.837949444 0.129978033 0.976336655 0.265245855 1.050612587 0.458564099
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 36 0
# 0 48 0
# 0 19 1
# 1 19 1
# 1 0 2
# 1 20 3
# 2 45 2
# 2 48 2
# 2 0 3
# 3 45 3
# 3 48 3