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14L_2_92326

Structure Data

Name

14L_2_92326

Type Code

sql

Spacegroup

P 21/c

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

2.772

UC volume (Å³)

2886.037

avg. TD₁₀

222

Lattice Parameters

5.245

99.503

5.529

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_14L_2_92326_2D_bgbmin.cif
# energy = 0.088385
#FD = 2.77 T-atoms/1000 Angstroms^3

_cell_length_a           5.2455
_cell_length_b           99.5032
_cell_length_c           5.5294
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0001
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.00948 0.00113
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.25000 0.01866 0.25001
O O_12_2 0.24999 0.01821 0.75001
Si Si2 0.25000 0.00948 0.49891
O O_22_1 1.00000 0.00000 0.50000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.088385

_iza_sc_FrameworkDensity = 2.771977

_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 0.250001 0.009482 0.001128
EDGE 1 -0.250001 -0.009482 -0.001128
EDGE 1 0.749999 -0.009482 -0.001128
EDGE 1 0.249999 0.009482 0.498912
EDGE 1 0.249999 0.009482 -0.501088
ATOM 2 4 0.249999 0.009482 0.498912
EDGE 2 -0.249999 -0.009482 0.501088
EDGE 2 0.750001 -0.009482 0.501088
EDGE 2 0.250001 0.009482 0.001128
EDGE 2 0.250001 0.009482 1.001128

#MMJT_TO_anneal_parms 16 5.245491881 99.503188686 5.529389308 1.570798500 0.250001341 0.009481956 0.001127951 0.249998849 0.009481868 0.498911840 0.249998727 0.018662770 0.250009816 0.249990047 0.018210186 0.750011439 0.088384972
# Graph Descriptor
# 14
# 2
# 0 0 
# 6
# 0 9 0
# 0 12 0
# 0 0 1
# 0 2 1
# 1 10 1
# 1 13 1

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14L_2_92326

CIF file

CGD file