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164_4_74212596 Dupes Run TOTOPOL

Structure Data

Name

164_4_74212596

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.288

UC volume (Å³)

1615.217

avg. TD₁₀

1012

Lattice Parameters

19.504

4.903

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578
VS T2	6.6.6.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
3.96	2.18	1.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_74212596_bgbmin.cif
# energy = 0.004649
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           19.5038
_cell_length_b           19.5038
_cell_length_c           4.9030
_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 0.42201 0.08115 0.11202
O O_11_1 0.41621 0.00000 1.00000
O O_12_1 0.45490 0.09756 0.42242
O O_12_2 0.48231 0.15516 -0.07686
O O_14_1 0.33427 0.07136 0.10411
Si Si2 0.50842 0.17565 0.60692
O O_22_1 0.60118 0.20236 0.57443
O O_22_2 0.49450 0.24725 0.50836
Si Si3 0.15516 0.00000 0.50000
O O_33_1 0.14282 0.07141 0.39116
O O_34_1 0.21835 0.03134 0.74937
Si Si4 0.24950 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.004649

_iza_sc_FrameworkDensity = 22.287932

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}
6.6.6.6.6.6_{2}
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 29 19.503787556 4.903025823 0.422005388 0.081152520 0.112021348 0.508417192 0.175648638 0.606915564 0.155160898 0.249499227 0.416206021 0.454896145 0.097561457 0.422419698 0.482314329 0.155157975 -0.076859008 0.334270947 0.071356455 0.104114190 0.202358131 0.574432711 0.247250495 0.508359039 0.071411461 0.391156735 0.218347244 0.031339192 0.749372946 0.004648758
# Graph Descriptor
# 164
# 4
# 0 0 4 5 
# 8
# 0 18 0
# 0 0 1
# 0 2 1
# 0 2 3
# 1 45 1
# 1 48 1
# 2 31 2
# 2 0 3