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53L_2_4024

Structure Data

Name

53L_2_4024

Type Code

htb

Spacegroup

P m n a

Energy (eV/TO₂)

0.56

FD (T/1000 Å³)

12.668

UC volume (Å³)

947.295

avg. TD₁₀

222

Lattice Parameters

12.706

9.796

7.611

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_4024_2D_bgbmin.cif
# energy = 0.562256
#FD = 12.67 T-atoms/1000 Angstroms^3

_cell_length_a           12.7057
_cell_length_b           9.7963
_cell_length_c           7.6107
_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 0.11101 0.08419 0.16704
O O_11_1 0.09304 1.00000 0.00000
O O_11_2 0.00000 0.17636 0.18198
O O_12_1 0.22108 0.12998 0.06720
O O_12_2 0.36895 -0.02447 0.17037
Si Si2 0.29414 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.562256

_iza_sc_FrameworkDensity = 12.667775

_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 0.111012 0.084193 0.167043
EDGE 1 0.111012 -0.084193 -0.167043
EDGE 1 -0.111012 0.084193 0.167043
EDGE 1 0.294139 0.000000 0.000000
EDGE 1 0.205861 0.000000 0.500000
ATOM 2 4 0.294139 1.000000 0.000000
EDGE 2 0.111012 1.084193 0.167043
EDGE 2 0.388988 1.084193 0.332957
EDGE 2 0.111012 0.915807 -0.167043
EDGE 2 0.388988 0.915807 -0.332957

#MMJT_TO_anneal_parms 16 12.705666879 9.796288403 7.610652474 0.111011966 0.084192518 0.167043480 0.294139010 0.093039097 0.176363696 0.181982146 0.221078921 0.129980174 0.067198296 0.368947186 -0.024467396 0.170366987 0.562256466
# Graph Descriptor
# 53
# 2
# 0 4 
# 4
# 0 6 0
# 0 21 0
# 0 2 1
# 0 5 1

Viewer

53L_2_4024

CIF file

CGD file