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13L_2_267370

Structure Data

Name

13L_2_267370

Type Code

sql

Spacegroup

P 2/c

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

2.768

UC volume (Å³)

2890.449

avg. TD₁₀

222

Lattice Parameters

5.245

5.529

99.681

90.000

88.802

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_267370_2D_bgbmin.cif
# energy = 0.088385
#FD = 2.77 T-atoms/1000 Angstroms^3

_cell_length_a           5.2454
_cell_length_b           5.5293
_cell_length_c           99.6808
_cell_angle_alpha        90.0000
_cell_angle_beta         88.8018
_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 0.24625 0.00113 0.00947
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.24261 0.25003 0.01863
O O_12_2 0.24282 -0.24996 0.01818
Si Si2 0.24624 0.49891 0.00947
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.088385

_iza_sc_FrameworkDensity = 2.767743

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.246247 0.001133 0.009468
EDGE 1 -0.246247 -0.001133 -0.009468
EDGE 1 0.753753 -0.001133 -0.009468
EDGE 1 0.246241 0.498913 0.009468
EDGE 1 0.246241 -0.501087 0.009468
ATOM 2 4 0.246241 0.498913 0.009468
EDGE 2 -0.246241 0.501087 -0.009468
EDGE 2 0.753759 0.501087 -0.009468
EDGE 2 0.246247 0.001133 0.009468
EDGE 2 0.246247 1.001133 0.009468

#MMJT_TO_anneal_parms 16 5.245367158 5.529321364 99.680781778 1.549883239 0.246246714 0.001133006 0.009467831 0.246240893 0.498913224 0.009468239 0.242606311 0.250031364 0.018634484 0.242819097 -0.249964015 0.018182428 0.088385045
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 15 0
# 0 0 1
# 0 2 1
# 1 11 1
# 1 17 1

Viewer

13L_2_267370

CIF file

CGD file