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183L_3_432

Structure Data

Name

183L_3_432

Type Code

n/a

Spacegroup

183

P 6 m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.504

UC volume (Å³)

23939.884

avg. TD₁₀

Lattice Parameters

99.661

2.783

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_432_1D_bgbmin.cif
# energy = 0.095035
#FD = 1.50 T-atoms/1000 Angstroms^3

_cell_length_a           99.6606
_cell_length_b           99.6606
_cell_length_c           2.7832
_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 0.45694 0.05384 0.00000
O O_11_1 0.46570 0.05387 0.49995
O O_12_1 0.43974 0.03859 0.00253
O O_13_1 0.45487 0.06900 0.99990
Si Si2 0.42252 0.03661 0.00465
O O_22_1 0.41375 0.02786 -0.49470
O O_23_1 0.42457 0.05383 1.00248
Si Si3 0.43971 0.07106 0.99998
O O_33_1 0.43970 0.07980 1.49994

_iza_sc_Energy_eV_TO2 = 0.095035

_iza_sc_FrameworkDensity = 1.503766

_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 0.456935 0.053839 0.000000
EDGE 1 0.456935 0.053839 1.000000
EDGE 1 0.422516 0.036606 0.004649
EDGE 1 0.439710 0.071063 -0.000022
EDGE 1 0.456935 0.053839 -1.000000
ATOM 2 4 0.422516 0.036606 0.004649
EDGE 2 0.422516 0.036606 1.004649
EDGE 2 0.439710 0.071063 -0.000022
EDGE 2 0.456935 0.053839 0.000000
EDGE 2 0.422516 0.036606 -0.995351
ATOM 3 4 0.439710 0.071063 0.999978
EDGE 3 0.439710 0.071063 1.999978
EDGE 3 0.456935 0.053839 1.000000
EDGE 3 0.422516 0.036606 1.004649
EDGE 3 0.439710 0.071063 -0.000022

#MMJT_TO_anneal_parms 28 99.660592848 2.783200784 0.456935494 0.053839146 0.422516138 0.036605775 0.004649196 0.439710460 0.071062672 0.999977956 0.465699937 0.053867411 0.499946770 0.439736632 0.038590717 0.002534233 0.454868133 0.069002994 0.999896276 0.413751187 0.027858652 -0.494695701 0.424568788 0.053828302 1.002476540 0.439697997 0.079802281 1.499940075 0.095034757
# Graph Descriptor
# 183
# 3
# 0 0 0 
# 6
# 0 1 0
# 0 0 1
# 0 2 2
# 1 1 1
# 1 2 2
# 2 1 2

Viewer

183L_3_432

CIF file

CGD file