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183L_2_51

Structure Data

Name

183L_2_51

Type Code

n/a

Spacegroup

183

P 6 m m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

3.307

UC volume (Å³)

5442.453

avg. TD₁₀

109

Lattice Parameters

47.471

2.789

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_51_1D_bgbmin.cif
# energy = 0.131055
#FD = 3.31 T-atoms/1000 Angstroms^3

_cell_length_a           47.4713
_cell_length_b           47.4713
_cell_length_c           2.7887
_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 0.46614 0.03558 0.00000
O O_11_1 0.44983 0.03917 0.50001
O O_11_2 0.46322 0.00000 0.00001
O O_12_1 0.50387 0.06311 0.99986
Si Si2 0.54293 0.08587 0.99966
O O_22_1 0.55354 0.10708 0.49967

_iza_sc_Energy_eV_TO2 = 0.131055

_iza_sc_FrameworkDensity = 3.307274

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.466136 0.035577 0.000000
EDGE 1 0.466136 0.035577 1.000000
EDGE 1 0.430560 -0.035577 0.000000
EDGE 1 0.542934 0.085867 -0.000339
EDGE 1 0.466136 0.035577 -1.000000
ATOM 2 4 0.542934 0.085867 0.999661
EDGE 2 0.542934 0.085867 1.999661
EDGE 2 0.466136 0.035577 1.000000
EDGE 2 0.542934 0.085867 -0.000339
EDGE 2 0.569440 0.035577 1.000000

#MMJT_TO_anneal_parms 16 47.471335327 2.788744809 0.466136394 0.035576840 0.085867410 0.999660626 0.449833850 0.039174235 0.500007838 0.463220620 0.000012926 0.503872236 0.063112853 0.999856930 0.107075510 0.499665205 0.131054620
# Graph Descriptor
# 183
# 2
# 0 4 
# 4
# 0 1 0
# 0 45 0
# 0 2 1
# 1 1 1

Viewer

183L_2_51

CIF file

CGD file