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2L_2_57206

Structure Data

Name

2L_2_57206

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

32.498

UC volume (Å³)

123.085

avg. TD₁₀

565

Lattice Parameters

10.490

9.590

2.925

81.376

93.143

154.477

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.6_{2}.6_{2}

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_57206_2D_bgbmin.cif
# energy = 0.790312
#FD = 32.50 T-atoms/1000 Angstroms^3

_cell_length_a           10.4903
_cell_length_b           9.5897
_cell_length_c           2.9248
_cell_angle_alpha        81.3760
_cell_angle_beta         93.1432
_cell_angle_gamma        154.4772
_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 0.25513 0.07813 0.09510
O O_11_1 0.25348 0.16371 0.55131
O O_12_1 0.02064 1.30021 0.65424
O O_12_2 0.53499 0.25770 0.94266
Si Si2 0.24800 0.64742 0.29818
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.790312

_iza_sc_FrameworkDensity = 32.497830

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.255131 0.078131 0.095100
EDGE 1 0.255131 0.078131 1.095100
EDGE 1 -0.247996 -0.647422 0.701816
EDGE 1 0.752004 0.352578 -0.298184
EDGE 1 0.255131 0.078131 -0.904900
ATOM 2 4 0.247996 0.647422 0.298184
EDGE 2 -0.247996 0.352578 -0.298184
EDGE 2 0.752004 1.352578 0.701816
EDGE 2 -0.255131 -0.078131 0.904900
EDGE 2 0.744869 0.921869 -0.095100

#MMJT_TO_anneal_parms 21 10.490322393 9.589664233 2.924809594 1.420278928 1.625656012 2.696135370 0.255131405 0.078131317 0.095100358 0.247996383 0.647422057 0.298183673 0.253483104 0.163712165 0.551314592 0.020644741 1.300212074 0.654243452 0.534993017 0.257699995 0.942656907 0.790311631
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 21 1
# 1 12 1
# 1 25 1

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2L_2_57206

CIF file

CGD file