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191L_3_671

Structure Data

Name

191L_3_671

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

2.072

UC volume (Å³)

23160.363

avg. TD₁₀

151

Lattice Parameters

23.574

48.123

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 9 12 15 16 17 21 27 32 37 43 47 47 44
VS T1	3.12.4.18_{32}.4.18_{32}
CS T2	1 4 6 5 6 11 16 21 26 26 22 22 28 37 47 54
VS T2	3.4.4.18_{32}.4.18_{32}
CS T3	1 4 5 7 10 11 16 21 22 24 27 30 36 43 46 47
VS T3	3.4.3.4.4.18_{32}

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 1.021

data_191L_3_671_2D_bgbmin.cif
# energy = 0.460560
#FD = 2.07 T-atoms/1000 Angstroms^3

_cell_length_a           23.5740
_cell_length_b           23.5740
_cell_length_c           48.1225
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37513 0.07039 0.46857
O O_11_1 0.36823 0.05792 0.50000
O O_11_2 0.34085 0.00000 0.45257
O O_12_1 0.45536 0.10696 0.47197
O O_13_1 0.32969 0.10448 0.47187
Si Si2 0.47720 0.08162 0.50000
O O_22_1 0.44138 0.00000 0.50000
O O_22_2 0.55608 0.11217 0.50000
Si Si3 0.28265 0.08148 0.50000
O O_33_1 0.23202 0.00000 0.50000
O O_33_2 0.24224 0.12112 0.50000

_iza_sc_Energy_eV_TO2 = 0.460560

_iza_sc_FrameworkDensity = 2.072499

_iza_sc_avgTD10 = 150.250

loop_
_iza_sc_CoordinationSequence
1 4 5 7 10 11 16 21 22 24 27 30 36 43 46 47 
1 4 6 5 6 11 16 21 26 26 22 22 28 37 47 54 
1 4 7 9 12 15 16 17 21 27 32 37 43 47 47 44

loop_
_iza_sc_VertexSymbols
3.4.3.4.4.18_{32}
3.4.4.18_{32}.4.18_{32}
3.12.4.18_{32}.4.18_{32}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.375126 0.070390 0.468568
EDGE 1 0.375126 0.070390 0.531432
EDGE 1 0.304736 -0.070390 0.468568
EDGE 1 0.477198 0.081620 0.500000
EDGE 1 0.282654 0.081477 0.500000
ATOM 2 4 0.477198 0.081620 0.500000
EDGE 2 0.395578 -0.081620 0.500000
EDGE 2 0.604422 0.081620 0.500000
EDGE 2 0.375126 0.070390 0.468568
EDGE 2 0.375126 0.070390 0.531432
ATOM 3 4 0.282654 0.081477 0.500000
EDGE 3 0.201177 -0.081477 0.500000
EDGE 3 0.282654 0.201177 0.500000
EDGE 3 0.375126 0.070390 0.468568
EDGE 3 0.375126 0.070390 0.531432

#MMJT_TO_anneal_parms 23 23.574048228 48.122484837 0.375126002 0.070389542 0.468568115 0.477198163 0.081620448 0.282654244 0.081477441 0.368232721 0.057915003 0.340852077 0.452572629 0.455362148 0.106957592 0.471969157 0.329693045 0.104483735 0.471869193 0.441380918 0.112169066 0.232019055 0.121122178 0.460560499
# Graph Descriptor
# 191
# 3
# 0 15 15 
# 8
# 0 34 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 12 1
# 1 22 1
# 2 12 2
# 2 24 2

Viewer

191L_3_671

CIF file

CGD file