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189_4_105704 Dupes Run TOTOPOL

Structure Data

Name

189_4_105704

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

21.984

UC volume (Å³)

2183.408

avg. TD₁₀

773

Lattice Parameters

12.354

16.518

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440
VS T1	4.6.4.6_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.95	4.62	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_4_105704_bgbmin.cif
# energy = 0.282520
#FD = 21.98 T-atoms/1000 Angstroms^3

_cell_length_a           12.3543
_cell_length_b           12.3543
_cell_length_c           16.5184
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49609 0.35949 0.08785
O O_11_1 0.55949 0.41569 0.00000
O O_11_2 0.38487 0.38487 0.10382
O O_12_1 0.42847 0.21239 0.08537
O O_12_2 0.59396 0.42081 0.16351
Si Si2 0.43540 0.14472 0.16316
O O_22_1 0.34287 0.00000 0.14916
O O_23_1 0.38725 0.18997 0.24341
Si Si3 0.40096 0.15702 0.33693
O O_33_1 0.29376 0.00000 0.35962
O O_34_1 0.53353 0.17695 0.33343
O O_34_2 0.71815 0.16049 0.39908
Si Si4 0.57188 0.14375 0.41412
O O_44_1 0.55917 0.20247 0.50000
O O_44_2 0.48355 0.00000 0.42267

_iza_sc_Energy_eV_TO2 = 0.282520

_iza_sc_FrameworkDensity = 21.983914

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 41 12.354312564 16.518416752 0.496092372 0.359488693 0.087851767 0.435401757 0.144720387 0.163162320 0.400958982 0.157015350 0.336931920 0.571876595 0.143753738 0.414115343 0.559493392 0.415694746 0.384866023 0.103815692 0.428470762 0.212394894 0.085369145 0.593958624 0.420812019 0.163507586 0.342868255 0.149157181 0.387245392 0.189968437 0.243414429 0.293764160 0.359616866 0.533530426 0.176949784 0.333427468 0.718149726 0.160491280 0.399080039 0.559172275 0.202467143 0.483548948 0.422666305 0.282519921
# Graph Descriptor
# 189
# 4
# 0 0 0 0 
# 11
# 0 5 0
# 0 25 0
# 0 0 1
# 0 4 1
# 1 26 1
# 1 0 2
# 2 26 2
# 2 0 3
# 2 4 3
# 3 6 3
# 3 26 3