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183L_3_334

Structure Data

Name

183L_3_334

Type Code

n/a

Spacegroup

183

P 6 m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

1.529

UC volume (Å³)

23550.972

avg. TD₁₀

Lattice Parameters

99.006

2.774

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_183L_3_334_1D_bgbmin.cif
# energy = 0.088601
#FD = 1.53 T-atoms/1000 Angstroms^3

_cell_length_a           99.0062
_cell_length_b           99.0062
_cell_length_c           2.7743
_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'
_symmetry_Int_Tables_number 183

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47905 0.10348 0.00000
O O_11_1 0.48795 0.11225 0.49989
O O_12_1 0.47682 0.08607 0.00128
O O_13_1 0.46183 0.10171 0.00117
Si Si2 0.46137 0.06886 0.00227
O O_22_1 0.46124 0.05995 -0.49756
O O_23_1 0.44619 0.07108 0.00235
Si Si3 0.44442 0.08653 0.00200
O O_33_1 0.43564 0.08666 0.50201

_iza_sc_Energy_eV_TO2 = 0.088601

_iza_sc_FrameworkDensity = 1.528614

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.479047 0.103478 0.000000
EDGE 1 0.479047 0.103478 1.000000
EDGE 1 0.461368 0.068856 0.002266
EDGE 1 0.444421 0.086534 0.002001
EDGE 1 0.479047 0.103478 -1.000000
ATOM 2 4 0.461368 0.068856 0.002266
EDGE 2 0.461368 0.068856 1.002266
EDGE 2 0.444421 0.086534 0.002001
EDGE 2 0.479047 0.103478 0.000000
EDGE 2 0.461368 0.068856 -0.997734
ATOM 3 4 0.444421 0.086534 0.002001
EDGE 3 0.444421 0.086534 1.002001
EDGE 3 0.479047 0.103478 0.000000
EDGE 3 0.461368 0.068856 0.002266
EDGE 3 0.444421 0.086534 -0.997999

#MMJT_TO_anneal_parms 28 99.006189539 2.774273202 0.479047133 0.103477905 0.461368251 0.068856050 0.002265987 0.444421206 0.086533654 0.002000700 0.487947552 0.112254066 0.499894288 0.476818320 0.086071641 0.001277533 0.461828436 0.101710443 0.001173021 0.461240104 0.059953960 -0.497564480 0.446189500 0.071083410 0.002345726 0.435644842 0.086658213 0.502007216 0.088600536
# Graph Descriptor
# 183
# 3
# 0 0 0 
# 6
# 0 1 0
# 0 0 1
# 0 0 2
# 1 1 1
# 1 0 2
# 2 1 2

Viewer

183L_3_334

CIF file

CGD file