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194_4_149257 Dupes Run TOTOPOL

Structure Data

Name

194_4_149257

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

24.824

UC volume (Å³)

1289.061

avg. TD₁₀

916

Lattice Parameters

10.204

14.295

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 1.011

data_194_4_149257_bgbmin.cif
# energy = 0.449190
#FD = 24.82 T-atoms/1000 Angstroms^3

_cell_length_a           10.2041
_cell_length_b           10.2041
_cell_length_c           14.2953
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33333 0.66667 0.17569
O O_12_1 0.33333 0.66667 0.08785
O O_13_1 0.24281 0.48561 0.16154
Si Si2 0.33333 0.66667 0.00000
O O_24_1 0.50295 0.25148 0.05234
Si Si3 0.15475 0.30950 0.15149
O O_33_1 0.11413 0.22826 0.25000
O O_34_1 0.26264 0.25630 0.10209
Si Si4 0.36621 0.18311 0.13160
O O_44_1 0.40778 0.20389 0.25000

_iza_sc_Energy_eV_TO2 = 0.449190

_iza_sc_FrameworkDensity = 24.824186

_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 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
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
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 18 10.204123938 14.295286887 0.175685875 0.000000043 0.309499025 0.151491807 0.183105626 0.131602143 0.087848054 0.485610955 0.161543613 0.251477032 0.052341804 0.228257053 0.262638273 0.256297040 0.102088052 0.203890629 0.449189643
# Graph Descriptor
# 194
# 4
# 3 3 15 16 
# 6
# 0 0 1
# 0 0 2
# 1 7 3
# 2 16 2
# 2 0 3
# 3 18 3