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2L_2_107441

Structure Data

Name

2L_2_107441

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

33.176

UC volume (Å³)

120.569

avg. TD₁₀

505

Lattice Parameters

12.939

4.667

4.960

143.186

132.980

44.009

Topological Data

CS and VS

CS T1	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.6.6.6_{2}.0
CS T2	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.5.6_{2}.6.6

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_107441_2D_bgbmin.cif
# energy = 0.744137
#FD = 33.18 T-atoms/1000 Angstroms^3

_cell_length_a           12.9393
_cell_length_b           4.6665
_cell_length_c           4.9595
_cell_angle_alpha        143.1856
_cell_angle_beta         132.9802
_cell_angle_gamma        44.0090
_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 0.35135 1.00000 0.00023
O O_11_1 0.43640 0.41392 0.55541
O O_12_1 0.24238 1.04158 1.09827
O O_12_2 0.22908 0.27727 0.75167
Si Si2 0.11879 0.82832 0.83520
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.00000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.744137

_iza_sc_FrameworkDensity = 33.175915

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.351352 0.999996 0.000232
EDGE 1 0.351352 1.999996 1.000232
EDGE 1 0.118792 0.828322 -0.164804
EDGE 1 0.118792 1.828322 -0.164804
EDGE 1 0.351352 -0.000004 -0.999768
ATOM 2 4 0.118792 0.828322 0.835196
EDGE 2 -0.118792 1.171678 0.164804
EDGE 2 -0.118792 1.171678 1.164804
EDGE 2 0.351352 0.999996 1.000232
EDGE 2 0.351352 -0.000004 1.000232

#MMJT_TO_anneal_parms 21 12.939285691 4.666501246 4.959536453 2.499059699 2.320942680 0.768102304 0.351351777 0.999996100 0.000232066 0.118792274 0.828322201 0.835196177 0.436402178 0.413919046 0.555406695 0.242381751 1.041581904 1.098268900 0.229081323 0.277265080 0.751671845 0.744136561
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 5 1
# 1 16 1
# 1 17 1

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2L_2_107441

CIF file

CGD file