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13L_2_331442

Structure Data

Name

13L_2_331442

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

32.627

UC volume (Å³)

183.896

avg. TD₁₀

348

Lattice Parameters

14.323

5.445

5.295

90.000

153.556

90.000

Topological Data

CS and VS

CS T1	1 4 11 19 25 31 38 45 51 58 65 71 78 85 91 98
VS T1	4.6_{2}.6.6.6_{4}.6_{4}
CS T2	1 4 10 18 24 32 38 44 52 58 64 72 78 84 92 98
VS T2	4.4.6_{2}.6_{2}.6_{5}.6_{5}

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_331442_2D_bgbmin.cif
# energy = 0.909622
#FD = 32.63 T-atoms/1000 Angstroms^3

_cell_length_a           14.3232
_cell_length_b           5.4449
_cell_length_c           5.2951
_cell_angle_alpha        90.0000
_cell_angle_beta         153.5564
_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 0.25821 0.34670 0.00096
O O_11_1 0.19271 0.55911 0.05840
O O_12_1 0.48271 0.27285 0.45042
O O_12_2 0.27624 1.06492 0.15763
Si Si2 0.50000 0.08813 0.25000

_iza_sc_Energy_eV_TO2 = 0.909622

_iza_sc_FrameworkDensity = 32.626867

_iza_sc_avgTD10 = 347.000

loop_
_iza_sc_CoordinationSequence
1 4 11 19 25 31 38 45 51 58 65 71 78 85 91 98 
1 4 10 18 24 32 38 44 52 58 64 72 78 84 92 98

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6_{4}.6_{4}
4.4.6_{2}.6_{2}.6_{5}.6_{5}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.258206 0.346696 0.000958
EDGE 1 0.258206 0.653304 0.500958
EDGE 1 0.500000 0.088126 0.250000
EDGE 1 0.500000 -0.088126 0.750000
EDGE 1 0.258206 0.653304 -0.499042
ATOM 2 4 0.500000 0.088126 0.250000
EDGE 2 0.258206 0.346696 0.000958
EDGE 2 0.741794 -0.346696 0.999042
EDGE 2 0.741794 0.346696 0.499042
EDGE 2 0.258206 -0.346696 -0.499042

#MMJT_TO_anneal_parms 17 14.323210424 5.444913832 5.295109566 2.680064079 0.258205927 0.346696115 0.000957855 0.088125591 0.192712919 0.559106639 0.058401696 0.482708655 0.272845209 0.450417065 0.276236381 1.064919101 0.157629963 0.909622111
# Graph Descriptor
# 13
# 2
# 0 2 
# 3
# 0 23 0
# 0 0 1
# 0 16 1

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13L_2_331442

CIF file

CGD file