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81L_2_4385

Structure Data

Name

81L_2_4385

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

17.416

UC volume (Å³)

459.361

avg. TD₁₀

298

Lattice Parameters

7.474

8.223

90.000

Topological Data

CS and VS

CS T1	1 4 6 11 21 28 29 40 41 47 58 60 62 80 72 81
VS T1	3.5.3.5.3.0
CS T2	1 4 11 17 21 28 34 38 47 51 55 64 68 72 83 85
VS T2	4.5.5.5.0.0

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_4385_2D_bgbmin.cif
# energy = 0.762940
#FD = 17.42 T-atoms/1000 Angstroms^3

_cell_length_a           7.4742
_cell_length_b           7.4742
_cell_length_c           8.2229
_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 0.15886 0.07602 0.36511
O O_11_1 0.00000 0.00000 0.23854
O O_11_2 0.18675 -0.07231 0.49485
O O_12_1 0.35640 0.16913 0.31203
Si Si2 0.21233 0.50000 0.53513
O O_22_1 0.50000 0.00000 0.54788
O O_22_2 0.33720 0.63694 0.42183

_iza_sc_Energy_eV_TO2 = 0.762940

_iza_sc_FrameworkDensity = 17.415691

_iza_sc_avgTD10 = 296.500

loop_
_iza_sc_CoordinationSequence
1 4 6 11 21 28 29 40 41 47 58 60 62 80 72 81 
1 4 11 17 21 28 34 38 47 51 55 64 68 72 83 85

loop_
_iza_sc_VertexSymbols
3.5.3.5.3.0
4.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.158861 0.076024 0.365111
EDGE 1 -0.158861 -0.076024 0.365111
EDGE 1 0.076024 -0.158861 0.634889
EDGE 1 0.500001 0.212334 0.464869
EDGE 1 -0.076024 0.158861 0.634889
ATOM 2 4 0.212334 0.499999 0.535131
EDGE 2 -0.212334 0.500001 0.535131
EDGE 2 0.499999 0.787666 0.464869
EDGE 2 0.076024 0.841139 0.634889
EDGE 2 0.500001 0.212334 0.464869

#MMJT_TO_anneal_parms 19 7.474161340 8.222887428 0.158861217 0.076023544 0.365111007 0.212333628 0.499998602 0.535130768 0.238540957 0.186752026 -0.072310967 0.494852068 0.356397021 0.169133189 0.312025229 0.547875082 0.337199736 0.636937154 0.421826069 0.762939641
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 16 0
# 0 25 1
# 1 6 1
# 1 19 1

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81L_2_4385

CIF file

CGD file