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13L_2_327040

Structure Data

Name

13L_2_327040

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

14.916

UC volume (Å³)

402.263

avg. TD₁₀

221

Lattice Parameters

5.538

7.533

14.653

90.000

138.853

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_13L_2_327040_2D_bgbmin.cif
# energy = 0.999259
#FD = 14.92 T-atoms/1000 Angstroms^3

_cell_length_a           5.5384
_cell_length_b           7.5333
_cell_length_c           14.6529
_cell_angle_alpha        90.0000
_cell_angle_beta         138.8535
_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 0.24685 0.10149 0.00000
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.46851 0.14676 0.15552
O O_12_2 0.15649 -0.13881 0.15732
Si Si2 0.50000 0.00341 0.25000

_iza_sc_Energy_eV_TO2 = 0.999259

_iza_sc_FrameworkDensity = 14.915672

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.246855 0.101487 0.000002
EDGE 1 -0.246855 -0.101487 -0.000002
EDGE 1 0.753145 -0.101487 -0.000002
EDGE 1 0.500000 0.003414 0.250000
EDGE 1 -0.500000 -0.003414 -0.250000
ATOM 2 4 0.500000 0.003414 0.250000
EDGE 2 0.246855 0.101487 0.000002
EDGE 2 -0.246855 -0.101487 -0.000002
EDGE 2 0.753145 0.101487 0.499998
EDGE 2 1.246855 -0.101487 0.500002

#MMJT_TO_anneal_parms 14 5.538401163 7.533277204 14.652887252 2.423451155 0.246854597 0.101487066 0.000001516 0.003413790 0.468513052 0.146756431 0.155515619 0.156494639 -0.138807481 0.157316979 0.999258648
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 9 0
# 0 15 0
# 0 0 1
# 0 9 1

Viewer

13L_2_327040

CIF file

CGD file