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1L_2_211

Structure Data

Name

1L_2_211

Type Code

sql

Spacegroup

P 1

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

31.545

UC volume (Å³)

63.401

avg. TD₁₀

222

Lattice Parameters

5.977

9.778

8.099

165.487

39.395

146.500

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_1L_2_211_2D_bgbmin.cif
# energy = 0.201577
#FD = 31.55 T-atoms/1000 Angstroms^3

_cell_length_a           5.9767
_cell_length_b           9.7784
_cell_length_c           8.0987
_cell_angle_alpha        165.4865
_cell_angle_beta         39.3948
_cell_angle_gamma        146.4998
_symmetry_space_group_name_H-M  'P 1'
_symmetry_Int_Tables_number 1

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.00000
O O_11_1 -0.18846 0.22399 0.22159
O O_12_1 -0.01101 0.31879 0.55173
O O_12_2 0.50241 0.33485 0.06589
Si Si2 0.00001 0.65814 0.11460
O O_22_1 0.19506 0.43393 0.88635

_iza_sc_Energy_eV_TO2 = 0.201577

_iza_sc_FrameworkDensity = 31.545115

_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 0.000000 0.000000 0.000000
EDGE 1 0.000000 1.000000 1.000000
EDGE 1 0.000006 0.658140 1.114601
EDGE 1 1.000006 0.658140 0.114601
EDGE 1 0.000000 -1.000000 -1.000000
ATOM 2 4 0.000006 0.658140 0.114601
EDGE 2 0.000006 1.658140 1.114601
EDGE 2 0.000000 0.000000 -1.000000
EDGE 2 -1.000000 0.000000 0.000000
EDGE 2 0.000006 -0.341860 -0.885399

#MMJT_TO_anneal_parms 21 5.976693244 9.778423433 8.098701534 2.888284686 0.687568905 2.556904655 0.000005926 0.658139650 0.114600624 -0.188457737 0.223990411 0.221590427 -0.011005075 0.318786293 0.551733214 0.502406237 0.334849303 0.065887223 0.195062269 0.433929697 0.886353780 0.201577303
# Graph Descriptor
# 1
# 2
# 0 0 
# 4
# 0 4 0
# 0 1 1
# 0 9 1
# 1 4 1

Viewer

1L_2_211

CIF file

CGD file