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53L_2_4118

Structure Data

Name

53L_2_4118

Type Code

htb

Spacegroup

P m n a

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

3.480

UC volume (Å³)

3448.781

avg. TD₁₀

222

Lattice Parameters

12.728

35.670

7.596

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	3.6.4.4.0.0

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_53L_2_4118_2D_bgbmin.cif
# energy = 0.532692
#FD = 3.48 T-atoms/1000 Angstroms^3

_cell_length_a           12.7276
_cell_length_b           35.6702
_cell_length_c           7.5965
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11103 0.97734 0.16859
O O_11_1 0.09301 1.00000 0.00000
O O_11_2 0.00000 0.95231 0.18691
O O_12_1 0.22133 0.96354 0.06877
O O_12_2 0.36738 1.00725 0.16965
Si Si2 0.29230 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.532692

_iza_sc_FrameworkDensity = 3.479506

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

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.111030 0.977340 0.168592
EDGE 1 0.111030 1.022660 -0.168592
EDGE 1 -0.111030 0.977340 0.168592
EDGE 1 0.292299 1.000000 0.000000
EDGE 1 0.207701 1.000000 0.500000
ATOM 2 4 0.292299 1.000000 0.000000
EDGE 2 0.111030 0.977340 0.168592
EDGE 2 0.388970 0.977340 0.331408
EDGE 2 0.111030 1.022660 -0.168592
EDGE 2 0.388970 1.022660 -0.331408

#MMJT_TO_anneal_parms 16 12.727606620 35.670216098 7.596458006 0.111030365 0.977340302 0.168592297 0.292298981 0.093010694 0.952309466 0.186912787 0.221333643 0.963538475 0.068767439 0.367380482 1.007251575 0.169645756 0.532691747
# Graph Descriptor
# 53
# 2
# 0 4 
# 4
# 0 8 0
# 0 21 0
# 0 0 1
# 0 3 1

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53L_2_4118

CIF file

CGD file