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13L_2_331423

Structure Data

Name

13L_2_331423

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

31.537

UC volume (Å³)

190.256

avg. TD₁₀

329

Lattice Parameters

13.887

4.523

5.495

90.000

33.446

90.000

Topological Data

CS and VS

CS T1	1 4 11 18 24 30 36 42 48 54 60 66 72 78 84 90
VS T1	4.0.6_{4}.6_{4}.6_{4}.6_{4}
CS T2	1 4 10 18 24 30 36 42 48 54 60 66 72 78 84 90
VS T2	4.4.6_{2}.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_13L_2_331423_2D_bgbmin.cif
# energy = 0.506197
#FD = 31.54 T-atoms/1000 Angstroms^3

_cell_length_a           13.8869
_cell_length_b           4.5233
_cell_length_c           5.4955
_cell_angle_alpha        90.0000
_cell_angle_beta         33.4459
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29559 0.08047 0.01945
O O_11_1 0.18791 -0.05705 0.48355
O O_12_1 0.48166 0.11297 0.08897
O O_12_2 0.33128 0.57986 0.53640
Si Si2 0.50000 0.37626 0.25000

_iza_sc_Energy_eV_TO2 = 0.506197

_iza_sc_FrameworkDensity = 31.536702

_iza_sc_avgTD10 = 327.667

loop_
_iza_sc_CoordinationSequence
1 4 11 18 24 30 36 42 48 54 60 66 72 78 84 90 
1 4 10 18 24 30 36 42 48 54 60 66 72 78 84 90

loop_
_iza_sc_VertexSymbols
4.0.6_{4}.6_{4}.6_{4}.6_{4}
4.4.6_{2}.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.295592 0.080471 0.019450
EDGE 1 0.295592 -0.080471 0.519450
EDGE 1 0.500000 -0.376260 -0.250000
EDGE 1 0.500000 0.623740 -0.250000
EDGE 1 0.295592 -0.080471 -0.480550
ATOM 2 4 0.500000 0.376260 0.250000
EDGE 2 0.704408 -0.080471 -0.019450
EDGE 2 0.704408 0.919529 -0.019450
EDGE 2 0.295592 -0.080471 0.519450
EDGE 2 0.295592 0.919529 0.519450

#MMJT_TO_anneal_parms 17 13.886881445 4.523296587 5.495482128 0.583741190 0.295591987 0.080471212 0.019450100 0.376260037 0.187909442 -0.057053081 0.483546721 0.481661787 0.112968550 0.088969160 0.331280519 0.579863450 0.536399773 0.506197424
# Graph Descriptor
# 13
# 2
# 0 2 
# 3
# 0 21 0
# 0 15 1
# 0 17 1

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13L_2_331423

CIF file

CGD file