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191L_3_680

Structure Data

Name

191L_3_680

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

2.793

UC volume (Å³)

17182.880

avg. TD₁₀

133

Lattice Parameters

26.532

28.186

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 8 10 12 13 16 19 20 22 28 32 32 34 36
VS T1	3.12.3.24_{32}.3.24_{32}
CS T2	1 4 6 8 9 12 15 16 17 20 24 28 32 32 32 36
VS T2	3.8_{2}.3.8_{2}.3.12
CS T3	1 4 5 8 10 12 16 16 16 20 24 28 30 32 32 36
VS T3	3.4.3.8_{2}.3.24_{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_680_2D_bgbmin.cif
# energy = 0.383405
#FD = 2.79 T-atoms/1000 Angstroms^3

_cell_length_a           26.5318
_cell_length_b           26.5318
_cell_length_c           28.1859
_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 0.41990 0.06516 0.44705
O O_11_1 0.40859 0.05163 0.50000
O O_11_2 0.38315 0.00000 0.42062
O O_12_1 0.49137 0.09871 0.45147
O O_13_1 0.39484 0.11082 0.45057
Si Si2 0.51605 0.13847 0.50000
O O_22_1 0.58690 0.17379 0.50000
O O_23_1 0.48854 0.18247 0.50000
Si Si3 0.41639 0.14998 0.50000
O O_33_1 0.39526 0.19763 0.50000

_iza_sc_Energy_eV_TO2 = 0.383405

_iza_sc_FrameworkDensity = 2.793484

_iza_sc_avgTD10 = 131.750

loop_
_iza_sc_CoordinationSequence
1 4 5 8 10 12 16 16 16 20 24 28 30 32 32 36 
1 4 6 8 9 12 15 16 17 20 24 28 32 32 32 36 
1 4 6 8 10 12 13 16 19 20 22 28 32 32 34 36

loop_
_iza_sc_VertexSymbols
3.4.3.8_{2}.3.24_{32}
3.8_{2}.3.8_{2}.3.12
3.12.3.24_{32}.3.24_{32}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.419900 0.065157 0.447047
EDGE 1 0.419900 0.065157 0.552953
EDGE 1 0.354743 -0.065157 0.447047
EDGE 1 0.516054 0.138474 0.500000
EDGE 1 0.416388 0.149984 0.500000
ATOM 2 4 0.516054 0.138474 0.500000
EDGE 2 0.622421 0.138474 0.500000
EDGE 2 0.416388 0.149984 0.500000
EDGE 2 0.419900 0.065157 0.447047
EDGE 2 0.419900 0.065157 0.552953
ATOM 3 4 0.416388 0.149984 0.500000
EDGE 3 0.416388 0.266404 0.500000
EDGE 3 0.419900 0.065157 0.447047
EDGE 3 0.516054 0.138474 0.500000
EDGE 3 0.419900 0.065157 0.552953

#MMJT_TO_anneal_parms 23 26.531759041 28.185931253 0.419900305 0.065156880 0.447046525 0.516053902 0.138474484 0.416388089 0.149983807 0.408588066 0.051626202 0.383153412 0.420622468 0.491366757 0.098706010 0.451471642 0.394841478 0.110816431 0.450574438 0.173793357 0.488537081 0.182466231 0.197630322 0.383405209
# Graph Descriptor
# 191
# 3
# 0 15 15 
# 7
# 0 34 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 22 1
# 1 0 2
# 2 24 2

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191L_3_680

CIF file

CGD file