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2L_2_439559

Structure Data

Name

2L_2_439559

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

14.080

UC volume (Å³)

284.083

avg. TD₁₀

216

Lattice Parameters

9.269

10.026

9.025

149.906

133.962

43.511

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_2L_2_439559_2D_bgbmin.cif
# energy = 0.620845
#FD = 14.08 T-atoms/1000 Angstroms^3

_cell_length_a           9.2691
_cell_length_b           10.0257
_cell_length_c           9.0251
_cell_angle_alpha        149.9061
_cell_angle_beta         133.9622
_cell_angle_gamma        43.5112
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15162 0.10202 0.61561
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.27254 0.25404 0.95676
O O_12_2 0.27109 -0.23902 0.35270
O O_12_3 0.07425 0.68892 0.41251
Si Si2 0.27691 0.55606 0.30818
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.620845

_iza_sc_FrameworkDensity = 14.080379

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.151620 0.102018 0.615614
EDGE 1 -0.151620 -0.102018 0.384386
EDGE 1 0.276912 0.556061 1.308178
EDGE 1 0.276912 -0.443939 0.308178
EDGE 1 -0.276912 0.443939 0.691822
ATOM 2 4 0.276912 0.556061 0.308178
EDGE 2 0.723088 0.443939 0.691822
EDGE 2 0.151620 0.102018 -0.384386
EDGE 2 0.151620 1.102018 0.615614
EDGE 2 -0.151620 0.897982 0.384386

#MMJT_TO_anneal_parms 21 9.269098780 10.025716321 9.025106633 2.616355339 2.338081247 0.759414310 0.151619688 0.102018062 0.615613770 0.276911686 0.556061188 0.308178256 0.272544533 0.254038839 0.956760369 0.271093923 -0.239024941 0.352704905 0.074250358 0.688917532 0.412507803 0.620845042
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 6 1
# 0 13 1
# 1 22 1

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2L_2_439559

CIF file

CGD file