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2L_2_74677

Structure Data

Name

2L_2_74677

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

31.374

UC volume (Å³)

127.494

avg. TD₁₀

222

Lattice Parameters

13.841

5.156

4.327

147.283

130.193

57.113

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_2L_2_74677_2D_bgbmin.cif
# energy = 0.156459
#FD = 31.37 T-atoms/1000 Angstroms^3

_cell_length_a           13.8410
_cell_length_b           5.1563
_cell_length_c           4.3269
_cell_angle_alpha        147.2834
_cell_angle_beta         130.1929
_cell_angle_gamma        57.1132
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11819 0.00000 1.00000
O O_11_1 0.12165 -0.50114 1.30786
O O_11_2 0.00000 1.00000 1.00000
O O_12_1 0.24802 0.00160 1.47143
Si Si2 0.37318 0.00297 0.94963
O O_22_1 0.37524 -0.49550 0.65657
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.156459

_iza_sc_FrameworkDensity = 31.374187

_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
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.118187 0.000001 0.999997
EDGE 1 0.118187 1.000001 1.999997
EDGE 1 -0.118187 -0.000001 1.000003
EDGE 1 0.373177 0.002965 1.949632
EDGE 1 0.118187 -0.999999 -0.000003
ATOM 2 4 0.373177 0.002965 0.949632
EDGE 2 0.373177 1.002965 1.949632
EDGE 2 0.626823 -0.002965 1.050368
EDGE 2 0.118187 0.000001 -0.000003
EDGE 2 0.373177 -0.997035 -0.050368

#MMJT_TO_anneal_parms 21 13.840960934 5.156325156 4.326884202 2.570580060 2.272295418 0.996813343 0.118187018 0.000000709 0.999997180 0.373177212 0.002965210 0.949632130 0.121652729 -0.501143962 1.307861237 0.248022230 0.001603232 1.471432658 0.375242804 -0.495497595 0.656574728 0.156458929
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 11 0
# 0 1 1
# 1 4 1
# 1 20 1

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2L_2_74677

CIF file

CGD file