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10L_2_11759

Structure Data

Name

10L_2_11759

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

20.159

UC volume (Å³)

297.632

avg. TD₁₀

248

Lattice Parameters

5.682

10.967

4.777

90.000

89.999

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 23 24 31 40 41 40 49 60 59 56 67
VS T1	3.6.4.6.4.6
CS T2	1 4 10 14 16 22 30 32 32 40 50 50 48 58 70 68
VS T2	3.6_{2}.6.6.6.6

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_10L_2_11759_2D_bgbmin.cif
# energy = 0.847314
#FD = 20.16 T-atoms/1000 Angstroms^3

_cell_length_a           5.6817
_cell_length_b           10.9671
_cell_length_c           4.7765
_cell_angle_alpha        90.0000
_cell_angle_beta         89.9991
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24999 0.36096 0.60940
O O_11_1 0.00000 0.29721 0.50000
O O_11_2 0.50000 0.29720 0.50000
O O_11_3 0.24996 0.50000 0.49491
O O_12_1 0.25000 0.37123 0.95331
Si Si2 0.24998 0.50000 0.12475
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.847314

_iza_sc_FrameworkDensity = 20.158927

_iza_sc_avgTD10 = 247.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 23 24 31 40 41 40 49 60 59 56 67 
1 4 10 14 16 22 30 32 32 40 50 50 48 58 70 68

loop_
_iza_sc_VertexSymbols
3.6.4.6.4.6
3.6_{2}.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.249993 0.360961 0.609400
EDGE 1 -0.249993 0.360961 0.390600
EDGE 1 0.750007 0.360961 0.390600
EDGE 1 0.249993 0.639039 0.609400
EDGE 1 0.249984 0.500000 1.124753
ATOM 2 4 0.249984 0.500000 0.124753
EDGE 2 -0.249984 0.500000 -0.124753
EDGE 2 0.750016 0.500000 -0.124753
EDGE 2 0.249993 0.360961 -0.390600
EDGE 2 0.249993 0.639039 -0.390600

#MMJT_TO_anneal_parms 16 5.681699152 10.967129252 4.776531457 1.570780775 0.249993122 0.360960595 0.609400256 0.249984457 0.124752508 0.297208300 0.297204487 0.249955659 0.494908955 0.249999476 0.371229465 0.953308221 0.847313511
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 4 0
# 0 7 0
# 0 24 0
# 0 1 1
# 1 3 1
# 1 6 1

Viewer

10L_2_11759

CIF file

CGD file