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99L_2_3

Structure Data

Name

99L_2_3

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

18.918

UC volume (Å³)

845.749

avg. TD₁₀

209

Lattice Parameters

17.462

2.774

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 31 32 32 32 32 32 32 32
VS T1	4.4.4.4.16.0

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_99L_2_3_1D_bgbmin.cif
# energy = 0.087507
#FD = 18.92 T-atoms/1000 Angstroms^3

_cell_length_a           17.4622
_cell_length_b           17.4622
_cell_length_c           2.7736
_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 0.22009 0.41378 0.00000
O O_11_1 0.26876 0.40168 0.49999
O O_11_2 0.18564 0.50000 -0.00003
O O_12_1 0.14907 0.35386 0.00054
Si Si2 0.13838 0.26158 0.00151
O O_22_1 0.09465 0.23703 -0.49830
O O_22_2 0.22259 0.22259 0.00136

_iza_sc_Energy_eV_TO2 = 0.087507

_iza_sc_FrameworkDensity = 18.917998

_iza_sc_avgTD10 = 208.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 31 32 32 32 32 32 32 32 
1 4 8 12 16 20 24 28 31 32 32 32 32 32 32 32

loop_
_iza_sc_VertexSymbols
4.4.4.4.16.0
4.4.4.4.16.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.220089 0.413778 0.000000
EDGE 1 0.220089 0.413778 1.000000
EDGE 1 0.220089 0.586222 0.000000
EDGE 1 0.138384 0.261583 0.001505
EDGE 1 0.220089 0.413778 -1.000000
ATOM 2 4 0.138384 0.261583 0.001505
EDGE 2 0.138384 0.261583 1.001505
EDGE 2 0.261583 0.138384 0.001505
EDGE 2 0.220089 0.413778 0.000000
EDGE 2 0.138384 0.261583 -0.998495

#MMJT_TO_anneal_parms 20 17.462190732 2.773622527 0.220088546 0.413778029 0.138383621 0.261583297 0.001505372 0.268763498 0.401680689 0.499991805 0.185640648 -0.000028097 0.149067744 0.353858992 0.000539518 0.094649193 0.237033469 -0.498297126 0.222588195 0.001358529 0.087506964
# Graph Descriptor
# 99
# 2
# 0 0 
# 5
# 0 1 0
# 0 27 0
# 0 0 1
# 1 1 1
# 1 42 1

Viewer

99L_2_3

CIF file

CGD file