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2L_2_114615

Structure Data

Name

2L_2_114615

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

33.329

UC volume (Å³)

120.016

avg. TD₁₀

505

Lattice Parameters

4.568

13.013

11.059

169.342

82.126

98.607

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_114615_2D_bgbmin.cif
# energy = 0.917760
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5678
_cell_length_b           13.0129
_cell_length_c           11.0586
_cell_angle_alpha        169.3422
_cell_angle_beta         82.1265
_cell_angle_gamma        98.6070
_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 0.26800 0.00660 0.17586
O O_11_1 0.24362 -0.68881 0.39222
O O_12_1 0.00607 0.82775 0.52892
O O_12_2 0.59872 0.27105 0.50459
Si Si2 0.26491 0.39909 0.99979
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.917760

_iza_sc_FrameworkDensity = 33.328820

_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 0.267997 0.006604 0.175855
EDGE 1 0.267997 1.006604 1.175855
EDGE 1 -0.264912 0.600907 1.000214
EDGE 1 0.735088 0.600907 1.000214
EDGE 1 0.267997 -0.993396 -0.824145
ATOM 2 4 0.264912 0.399093 0.999786
EDGE 2 -0.264912 -0.399093 0.000214
EDGE 2 0.735088 0.600907 1.000214
EDGE 2 -0.267997 0.993396 1.824145
EDGE 2 0.732003 0.993396 1.824145

#MMJT_TO_anneal_parms 21 4.567808888 13.012946259 11.058611570 2.955579406 1.433377544 1.721016774 0.267996628 0.006604359 0.175855064 0.264912244 0.399092580 0.999785576 0.243621828 -0.688813208 0.392218532 0.006066439 0.827746764 0.528919827 0.598721454 0.271052466 0.504588064 0.917759608
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 14 1
# 0 23 1
# 1 10 1
# 1 23 1

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2L_2_114615

CIF file

CGD file