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2L_2_406521

Structure Data

Name

2L_2_406521

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

18.602

UC volume (Å³)

215.033

avg. TD₁₀

216

Lattice Parameters

17.879

6.667

9.357

29.956

155.171

150.316

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_406521_2D_bgbmin.cif
# energy = 0.615591
#FD = 18.60 T-atoms/1000 Angstroms^3

_cell_length_a           17.8793
_cell_length_b           6.6673
_cell_length_c           9.3570
_cell_angle_alpha        29.9561
_cell_angle_beta         155.1714
_cell_angle_gamma        150.3165
_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 0.17067 0.43774 0.00841
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.24514 0.30204 0.36970
O O_12_2 0.10505 -0.15316 0.65525
O O_12_3 -0.15921 0.74850 0.05839
Si Si2 0.04911 0.09887 0.27324
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.615591

_iza_sc_FrameworkDensity = 18.601739

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.170674 0.437741 0.008414
EDGE 1 -0.170674 -0.437741 -0.008414
EDGE 1 0.049110 0.098875 0.273243
EDGE 1 0.049110 1.098875 -0.726757
EDGE 1 -0.049110 -0.098875 -0.273243
ATOM 2 4 0.049110 0.098875 0.273243
EDGE 2 -0.049110 0.901125 -0.273243
EDGE 2 0.170674 0.437741 0.008414
EDGE 2 0.170674 -0.562259 1.008414
EDGE 2 -0.170674 -0.437741 -0.008414

#MMJT_TO_anneal_parms 21 17.879313808 6.667325132 9.356975422 0.522833017 2.708251641 2.623517780 0.170674235 0.437740870 0.008413857 0.049109525 0.098874685 0.273243319 0.245144884 0.302036513 0.369698921 0.105049987 -0.153163148 0.655254690 -0.159210578 0.748501115 0.058390669 0.615590764
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 9 1
# 1 12 1

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2L_2_406521

CIF file

CGD file