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81L_2_4082

Structure Data

Name

81L_2_4082

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

6.368

UC volume (Å³)

1256.358

avg. TD₁₀

Lattice Parameters

11.407

9.655

90.000

Topological Data

CS and VS

CS T1	1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4
VS T1	3.4.3.0.3.0

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_81L_2_4082_1D_bgbmin.cif
# energy = 0.629829
#FD = 6.37 T-atoms/1000 Angstroms^3

_cell_length_a           11.4073
_cell_length_b           11.4073
_cell_length_c           9.6549
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00001 0.13152 0.09202
O O_11_1 0.00000 0.00000 0.12828
O O_11_2 0.12465 0.12418 0.00039
O O_12_1 0.19450 0.00086 0.75006
Si Si2 0.13152 0.00109 0.59211
O O_22_1 0.00000 0.00000 0.62831
O O_22_2 0.12304 0.12574 0.50061

_iza_sc_Energy_eV_TO2 = 0.629829

_iza_sc_FrameworkDensity = 6.367623

_iza_sc_avgTD10 = 42.000

loop_
_iza_sc_CoordinationSequence
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4

loop_
_iza_sc_VertexSymbols
3.4.3.0.3.0
3.4.3.0.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000006 0.131519 0.092021
EDGE 1 -0.000006 -0.131519 0.092021
EDGE 1 0.131519 -0.000006 -0.092021
EDGE 1 -0.001086 0.131523 0.407885
EDGE 1 -0.131519 0.000006 -0.092021
ATOM 2 4 0.131523 0.001086 0.592115
EDGE 2 -0.131523 -0.001086 0.592115
EDGE 2 0.001086 -0.131523 0.407885
EDGE 2 0.131519 -0.000006 0.907979
EDGE 2 -0.001086 0.131523 0.407885

#MMJT_TO_anneal_parms 19 11.407304888 9.654872938 0.000005929 0.131518519 0.092020653 0.131523069 0.001086385 0.592114675 0.128279849 0.124649232 0.124178543 0.000392733 0.194503902 0.000855820 0.750061971 0.628309009 0.123041434 0.125737262 0.500608977 0.629828744
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 15 0
# 0 22 1
# 1 3 1
# 1 16 1

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81L_2_4082

CIF file

CGD file