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2L_2_50445

Structure Data

Name

2L_2_50445

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

33.320

UC volume (Å³)

120.047

avg. TD₁₀

382

Lattice Parameters

16.689

9.694

3.026

129.213

57.061

161.085

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{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_50445_2D_bgbmin.cif
# energy = 0.459861
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           16.6885
_cell_length_b           9.6942
_cell_length_c           3.0261
_cell_angle_alpha        129.2134
_cell_angle_beta         57.0614
_cell_angle_gamma        161.0854
_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 0.17626 0.00517 0.98717
O O_11_1 0.22516 -0.00992 1.31012
O O_12_1 0.34226 0.47683 1.43378
O O_12_2 0.12512 1.46301 0.04177
Si Si2 0.24992 0.50128 0.50863
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.459861

_iza_sc_FrameworkDensity = 33.320077

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.176257 0.005174 0.987167
EDGE 1 0.176257 0.005174 1.987167
EDGE 1 0.249916 0.501277 1.508631
EDGE 1 -0.249916 -0.501277 1.491369
EDGE 1 0.176257 0.005174 -0.012833
ATOM 2 4 0.249916 0.501277 0.508631
EDGE 2 -0.249916 -0.501277 -0.508631
EDGE 2 0.750084 1.498723 0.491369
EDGE 2 0.176257 0.005174 -0.012833
EDGE 2 -0.176257 -0.005174 1.012833

#MMJT_TO_anneal_parms 21 16.688508899 9.694160060 3.026139377 2.255199468 0.995909002 2.811470609 0.176256741 0.005173631 0.987167194 0.249916262 0.501276941 0.508631126 0.225160015 -0.009915580 1.310123496 0.342255428 0.476829782 1.433776996 0.125120881 1.463012449 0.041773527 0.459860501
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 1 1
# 0 11 1
# 1 9 1
# 1 25 1

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2L_2_50445

CIF file

CGD file