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81L_2_5490

Structure Data

Name

81L_2_5490

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

23.611

UC volume (Å³)

338.829

avg. TD₁₀

428

Lattice Parameters

5.888

9.775

90.000

Topological Data

CS and VS

CS T1	1 4 12 22 30 39 47 56 64 72 80 88 96 104 112 120
VS T1	5.5_{2}.5.6.5.6

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_81L_2_5490_2D_bgbmin.cif
# energy = 0.676093
#FD = 23.61 T-atoms/1000 Angstroms^3

_cell_length_a           5.8876
_cell_length_b           5.8876
_cell_length_c           9.7747
_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 0.23680 0.10760 0.84743
O O_11_1 0.00000 0.00000 0.87069
O O_12_1 0.34704 0.15299 1.00000
O O_12_2 0.13794 0.31118 0.23075
O O_12_3 0.18884 0.36206 0.76923
Si Si2 0.39240 0.26319 0.15258
O O_22_1 0.50000 0.50000 0.12934

_iza_sc_Energy_eV_TO2 = 0.676093

_iza_sc_FrameworkDensity = 23.610954

_iza_sc_avgTD10 = 427.000

loop_
_iza_sc_CoordinationSequence
1 4 12 22 30 39 47 56 64 72 80 88 96 104 112 120 
1 4 12 22 30 39 47 56 64 72 80 88 96 104 112 120

loop_
_iza_sc_VertexSymbols
5.5_{2}.5.6.5.6
5.5_{2}.5.6.5.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.236805 0.107598 0.847429
EDGE 1 -0.236805 -0.107598 0.847429
EDGE 1 0.392399 0.263188 1.152582
EDGE 1 0.263188 -0.392399 0.847418
EDGE 1 0.263188 0.607601 0.847418
ATOM 2 4 0.392399 0.263188 0.152582
EDGE 2 0.607601 0.736812 0.152582
EDGE 2 0.236805 0.107598 -0.152571
EDGE 2 -0.107598 0.236805 0.152571
EDGE 2 0.892402 0.236805 0.152571

#MMJT_TO_anneal_parms 19 5.887578630 9.774690339 0.236804865 0.107598229 0.847429030 0.392399335 0.263188419 0.152581646 0.870694466 0.347038023 0.152990130 1.000003120 0.137941570 0.311175963 0.230752481 0.188843653 0.362057542 0.769228402 0.129335819 0.676092788
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 1 1
# 0 16 1
# 0 19 1
# 1 12 1

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81L_2_5490

CIF file

CGD file