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183L_2_67

Structure Data

Name

183L_2_67

Type Code

n/a

Spacegroup

183

P 6 m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

2.671

UC volume (Å³)

6739.972

avg. TD₁₀

Lattice Parameters

52.919

2.779

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_2_67_1D_bgbmin.cif
# energy = 0.092218
#FD = 2.67 T-atoms/1000 Angstroms^3

_cell_length_a           52.9190
_cell_length_b           52.9190
_cell_length_c           2.7791
_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 0.32697 0.03237 0.00000
O O_11_1 0.32700 0.04889 0.49998
O O_11_2 0.29832 0.00000 -0.00001
O O_12_1 0.35561 0.02853 0.00003
Si Si2 0.35950 0.00000 0.00003
O O_22_1 0.37600 0.00000 -0.49998

_iza_sc_Energy_eV_TO2 = 0.092218

_iza_sc_FrameworkDensity = 2.670639

_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

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.326967 0.032370 0.000000
EDGE 1 0.326967 0.032370 1.000000
EDGE 1 0.294597 -0.032370 0.000000
EDGE 1 0.359499 0.000000 0.000031
EDGE 1 0.326967 0.032370 -1.000000
ATOM 2 4 0.359499 0.000000 0.000031
EDGE 2 0.359499 0.000000 1.000031
EDGE 2 0.326967 0.032370 0.000000
EDGE 2 0.359499 0.000000 -0.999969
EDGE 2 0.294597 -0.032370 0.000000

#MMJT_TO_anneal_parms 16 52.918963659 2.779098724 0.326967202 0.032370480 0.359498932 0.000030962 0.326996154 0.048892516 0.499984142 0.298322073 -0.000011818 0.355608589 0.028533202 0.000025011 0.375997723 -0.499975655 0.092218471
# Graph Descriptor
# 183
# 2
# 0 6 
# 4
# 0 1 0
# 0 45 0
# 0 0 1
# 1 1 1

Viewer

183L_2_67

CIF file

CGD file