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39L_1_12

Structure Data

Name

39L_1_12

Type Code

n/a

Spacegroup

A e m 2

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

21.459

UC volume (Å³)

186.407

avg. TD₁₀

222

Lattice Parameters

2.777

5.553

12.088

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_39L_1_12_2D_bgbmin.cif
# energy = 0.200258
#FD = 21.46 T-atoms/1000 Angstroms^3

_cell_length_a           2.7768
_cell_length_b           5.5535
_cell_length_c           12.0879
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'A e m 2'
_symmetry_Int_Tables_number 39

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.00000 0.00000
O O_11_1 0.00000 0.00000 -0.07292
O O_11_2 0.49998 0.25000 0.07291

_iza_sc_Energy_eV_TO2 = 0.200258

_iza_sc_FrameworkDensity = 21.458570

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500000 0.000000 0.000000
EDGE 1 -0.500000 0.000000 0.000000
EDGE 1 0.500000 0.500000 0.000000
EDGE 1 1.500000 0.000000 0.000000
EDGE 1 0.500000 -0.500000 0.000000

#MMJT_TO_anneal_parms 6 2.776772509 5.553526473 12.087877861 -0.072915869 0.499976809 0.072913197 0.200257605
# Graph Descriptor
# 39
# 1
# 2 
# 2
# 0 3 0
# 0 13 0

Viewer

39L_1_12

CIF file

CGD file