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81L_2_12277

Structure Data

Name

81L_2_12277

Type Code

bew

Spacegroup

P -4

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

6.690

UC volume (Å³)

896.830

avg. TD₁₀

221

Lattice Parameters

4.969

36.327

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_81L_2_12277_2D_bgbmin.cif
# energy = 0.844152
#FD = 6.69 T-atoms/1000 Angstroms^3

_cell_length_a           4.9687
_cell_length_b           4.9687
_cell_length_c           36.3266
_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 0.00002 0.27000 0.80362
O O_11_1 0.00000 0.00000 0.82689
O O_11_2 0.50000 0.00000 0.16578
O O_12_1 0.28199 0.29137 0.77947
O O_12_2 0.29414 0.27895 0.22056
Si Si2 0.50000 0.50000 0.76189

_iza_sc_Energy_eV_TO2 = 0.844152

_iza_sc_FrameworkDensity = 6.690202

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000020 0.269995 0.803619
EDGE 1 -0.000020 -0.269995 0.803619
EDGE 1 -0.000020 0.730005 0.803619
EDGE 1 0.500000 0.500000 0.761892
EDGE 1 -0.500000 0.500000 0.761892
ATOM 2 4 0.500000 0.500000 0.761892
EDGE 2 0.000020 0.269995 0.803619
EDGE 2 -0.000020 0.730005 0.803619
EDGE 2 0.999980 0.730005 0.803619
EDGE 2 1.000020 0.269995 0.803619

#MMJT_TO_anneal_parms 14 4.968712809 36.326554582 0.000019634 0.269995222 0.803619242 0.761892263 0.826888481 0.165781280 0.281993013 0.291370256 0.779470662 0.294144072 0.278953928 0.220557286 0.844151868
# Graph Descriptor
# 81
# 2
# 0 4 
# 4
# 0 3 0
# 0 6 0
# 0 0 1
# 0 6 1

Viewer

81L_2_12277

CIF file

CGD file