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191L_2_113

Structure Data

Name

191L_2_113

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

2.930

UC volume (Å³)

6142.886

avg. TD₁₀

241

Lattice Parameters

12.633

44.444

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 10 21 24 31 22 28 43 52 53 40 46 65 80
VS T1	3.3.4.8_{2}.4.8_{2}
CS T2	1 4 10 15 16 18 24 35 40 36 36 44 60 65 56 54
VS T2	3.6.8_{2}.8_{2}.8_{2}.8_{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 1.021

data_191L_2_113_2D_bgbmin.cif
# energy = 0.343666
#FD = 2.93 T-atoms/1000 Angstroms^3

_cell_length_a           12.6332
_cell_length_b           12.6332
_cell_length_c           44.4442
_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 0.29265 0.14632 0.50000
O O_11_1 0.20527 0.00000 0.50000
O O_12_1 0.37136 0.18568 0.46808
Si Si2 0.52125 0.26062 0.46524
O O_22_1 0.59500 0.18999 0.45386
O O_22_2 0.53577 0.26788 0.50000

_iza_sc_Energy_eV_TO2 = 0.343666

_iza_sc_FrameworkDensity = 2.930232

_iza_sc_avgTD10 = 239.667

loop_
_iza_sc_CoordinationSequence
1 4 10 15 16 18 24 35 40 36 36 44 60 65 56 54 
1 4 6 10 21 24 31 22 28 43 52 53 40 46 65 80

loop_
_iza_sc_VertexSymbols
3.6.8_{2}.8_{2}.8_{2}.8_{2}
3.3.4.8_{2}.4.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.292650 0.146325 0.500000
EDGE 1 0.146325 -0.146325 0.500000
EDGE 1 0.521249 0.260625 0.465242
EDGE 1 0.146325 0.292650 0.500000
EDGE 1 0.521249 0.260625 0.534758
ATOM 2 4 0.521249 0.260625 0.465242
EDGE 2 0.739375 0.260625 0.465242
EDGE 2 0.521249 0.260625 0.534758
EDGE 2 0.292650 0.146325 0.500000
EDGE 2 0.739375 0.478751 0.465242

#MMJT_TO_anneal_parms 11 12.633168376 44.444221064 0.146324773 0.260624649 0.465241654 0.205265687 0.185682293 0.468079876 0.189990397 0.453856214 0.267882976 0.343665976
# Graph Descriptor
# 191
# 2
# 9 19 
# 4
# 0 7 0
# 0 0 1
# 1 2 1
# 1 24 1

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191L_2_113

CIF file

CGD file