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2L_2_50804

Structure Data

Name

2L_2_50804

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

31.825

UC volume (Å³)

125.687

avg. TD₁₀

505

Lattice Parameters

19.657

4.624

3.020

101.729

121.254

36.274

Topological Data

CS and VS

CS T1	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.5.6_{2}.6.6
CS T2	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.6.6.6_{2}.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_50804_2D_bgbmin.cif
# energy = 0.670427
#FD = 31.82 T-atoms/1000 Angstroms^3

_cell_length_a           19.6571
_cell_length_b           4.6240
_cell_length_c           3.0204
_cell_angle_alpha        101.7294
_cell_angle_beta         121.2541
_cell_angle_gamma        36.2737
_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 0.32654 0.23610 0.00582
O O_11_1 0.41341 -0.04850 0.71065
O O_12_1 0.20890 0.34191 0.55475
O O_12_2 0.23188 -0.17377 0.95679
Si Si2 0.11025 0.41230 0.50272
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.670427

_iza_sc_FrameworkDensity = 31.824829

_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 0.326544 0.236098 0.005817
EDGE 1 0.326544 0.236098 1.005817
EDGE 1 0.110247 0.412300 -0.497278
EDGE 1 0.110247 1.412300 -0.497278
EDGE 1 0.326544 0.236098 -0.994183
ATOM 2 4 0.110247 0.412300 0.502722
EDGE 2 -0.110247 0.587700 -0.502722
EDGE 2 -0.110247 1.587700 0.497278
EDGE 2 0.326544 0.236098 1.005817
EDGE 2 0.326544 -0.763902 1.005817

#MMJT_TO_anneal_parms 21 19.657050011 4.624032152 3.020429909 1.775512768 2.116283627 0.633094764 0.326544242 0.236097561 0.005816553 0.110246810 0.412299584 0.502721717 0.413405426 -0.048499195 0.710645210 0.208901164 0.341906502 0.554754195 0.231880442 -0.173767826 0.956794882 0.670426558
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 2 1
# 0 5 1
# 1 12 1
# 1 16 1

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2L_2_50804

CIF file

CGD file