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81L_2_5097

Structure Data

Name

81L_2_5097

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

10.394

UC volume (Å³)

769.670

avg. TD₁₀

428

Lattice Parameters

5.856

22.444

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_5097_2D_bgbmin.cif
# energy = 0.623834
#FD = 10.39 T-atoms/1000 Angstroms^3

_cell_length_a           5.8560
_cell_length_b           5.8560
_cell_length_c           22.4441
_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 0.23793 0.10417 0.56757
O O_11_1 0.00000 0.00000 0.55582
O O_12_1 0.35059 0.14944 0.50000
O O_12_2 0.14162 0.31097 0.39814
O O_12_3 0.18906 0.35839 0.60185
Si Si2 0.39584 0.26209 0.43243
O O_22_1 0.50000 0.50000 0.44418

_iza_sc_Energy_eV_TO2 = 0.623834

_iza_sc_FrameworkDensity = 10.394234

_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 0.237927 0.104169 0.567569
EDGE 1 -0.237927 -0.104169 0.567569
EDGE 1 0.395844 0.262089 0.432431
EDGE 1 0.262089 -0.395844 0.567569
EDGE 1 0.262089 0.604156 0.567569
ATOM 2 4 0.395844 0.262089 0.432431
EDGE 2 0.604156 0.737911 0.432431
EDGE 2 0.237927 0.104169 0.567569
EDGE 2 -0.104169 0.237927 0.432431
EDGE 2 0.895831 0.237927 0.432431

#MMJT_TO_anneal_parms 19 5.855953914 22.444101132 0.237926707 0.104168565 0.567569400 0.395843907 0.262089353 0.432431123 0.555821197 0.350586492 0.149444034 0.499997565 0.141617602 0.310969864 0.398137696 0.189056049 0.358386294 0.601852232 0.444183160 0.623833536
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 16 1
# 0 19 1
# 1 12 1

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81L_2_5097

CIF file

CGD file