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99L_2_44

Structure Data

Name

99L_2_44

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

11.505

UC volume (Å³)

695.325

avg. TD₁₀

Lattice Parameters

15.804

2.784

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_44_1D_bgbmin.cif
# energy = 0.128399
#FD = 11.51 T-atoms/1000 Angstroms^3

_cell_length_a           15.8040
_cell_length_b           15.8040
_cell_length_c           2.7839
_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 0.14213 0.50000 0.00000
O O_11_1 0.19744 0.50000 0.49999
O O_12_1 0.08347 0.41653 -0.00002
Si Si2 0.00000 0.35787 0.00001
O O_22_1 0.00000 0.30256 0.50001

_iza_sc_Energy_eV_TO2 = 0.128399

_iza_sc_FrameworkDensity = 11.505354

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.142134 0.500000 0.000000
EDGE 1 0.142134 0.500000 1.000000
EDGE 1 0.000000 0.357871 0.000007
EDGE 1 0.142134 0.500000 -1.000000
EDGE 1 0.000000 0.642129 0.000007
ATOM 2 4 0.000000 0.357871 0.000007
EDGE 2 0.000000 0.357871 1.000007
EDGE 2 0.142134 0.500000 0.000000
EDGE 2 0.000000 0.357871 -0.999993
EDGE 2 -0.142134 0.500000 0.000000

#MMJT_TO_anneal_parms 12 15.803974564 2.783923872 0.142134216 0.357870682 0.000006814 0.197441566 0.499994810 0.083471963 0.416529213 -0.000017438 0.302561528 0.500011759 0.128399237
# Graph Descriptor
# 99
# 2
# 4 5 
# 3
# 0 1 0
# 0 0 1
# 1 1 1

Viewer

99L_2_44

CIF file

CGD file