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99L_2_43

Structure Data

Name

99L_2_43

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

10.015

UC volume (Å³)

1198.267

avg. TD₁₀

Lattice Parameters

20.720

2.791

90.000

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_99L_2_43_1D_bgbmin.cif
# energy = 0.100894
#FD = 10.01 T-atoms/1000 Angstroms^3

_cell_length_a           20.7196
_cell_length_b           20.7196
_cell_length_c           2.7912
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 m m'
_symmetry_Int_Tables_number 99

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17818 0.27946 0.00000
O O_11_1 0.13767 0.29045 0.50003
O O_11_2 0.20630 0.20630 -0.00003
O O_12_1 0.23945 0.32841 0.99997
Si Si2 0.31691 0.31691 0.99993
O O_22_1 0.34656 0.34656 0.49993

_iza_sc_Energy_eV_TO2 = 0.100894

_iza_sc_FrameworkDensity = 10.014533

_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 0.178176 0.279463 0.000000
EDGE 1 0.178176 0.279463 1.000000
EDGE 1 0.279463 0.178176 0.000000
EDGE 1 0.316914 0.316914 -0.000074
EDGE 1 0.178176 0.279463 -1.000000
ATOM 2 4 0.316914 0.316914 0.999926
EDGE 2 0.316914 0.316914 1.999926
EDGE 2 0.178176 0.279463 1.000000
EDGE 2 0.316914 0.316914 -0.000074
EDGE 2 0.279463 0.178176 1.000000

#MMJT_TO_anneal_parms 16 20.719604091 2.791178700 0.178175821 0.279462868 0.316914230 0.999925870 0.137670135 0.290454296 0.500025115 0.206298244 -0.000033342 0.239452115 0.328410007 0.999973385 0.346564462 0.499928650 0.100893711
# Graph Descriptor
# 99
# 2
# 0 6 
# 4
# 0 1 0
# 0 42 0
# 0 2 1
# 1 1 1

Viewer

99L_2_43

CIF file

CGD file