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99L_2_34

Structure Data

Name

99L_2_34

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

8.214

UC volume (Å³)

1460.973

avg. TD₁₀

Lattice Parameters

22.878

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_34_1D_bgbmin.cif
# energy = 0.100894
#FD = 8.21 T-atoms/1000 Angstroms^3

_cell_length_a           22.8784
_cell_length_b           22.8784
_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 0.06486 0.35549 0.00000
O O_11_1 0.09783 0.37440 0.50001
O O_11_2 0.00000 0.38433 0.00003
O O_12_1 0.05697 0.28490 0.99997
Si Si2 0.00000 0.24266 0.99996
O O_22_1 0.00000 0.20468 0.49995

_iza_sc_Energy_eV_TO2 = 0.100894

_iza_sc_FrameworkDensity = 8.213783

_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 0.064859 0.355489 0.000000
EDGE 1 0.064859 0.355489 1.000000
EDGE 1 -0.064859 0.355489 0.000000
EDGE 1 0.000000 0.242657 -0.000042
EDGE 1 0.064859 0.355489 -1.000000
ATOM 2 4 0.000000 0.242657 0.999958
EDGE 2 0.000000 0.242657 1.999958
EDGE 2 0.064859 0.355489 1.000000
EDGE 2 0.000000 0.242657 -0.000042
EDGE 2 -0.064859 0.355489 1.000000

#MMJT_TO_anneal_parms 16 22.878438908 2.791163250 0.064858580 0.355489188 0.242657240 0.999957706 0.097834531 0.374397985 0.500006011 0.384333599 0.000027903 0.056968880 0.284900686 0.999968778 0.204682060 0.499947300 0.100893737
# Graph Descriptor
# 99
# 2
# 0 5 
# 4
# 0 1 0
# 0 30 0
# 0 2 1
# 1 1 1

Viewer

99L_2_34

CIF file

CGD file