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83L_2_334

Structure Data

Name

83L_2_334

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

20.152

UC volume (Å³)

793.959

avg. TD₁₀

322

Lattice Parameters

8.918

9.983

90.000

Topological Data

CS and VS

CS T1	1 4 9 14 23 29 35 43 46 55 61 67 75 78 87 93
VS T1	3.6_{2}.6_{3}.8.6_{3}.8
CS T2	1 4 8 18 23 28 36 41 48 55 60 68 73 80 87 92
VS T2	3.6.3.6.6_{2}.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_83L_2_334_2D_bgbmin.cif
# energy = 0.220555
#FD = 20.15 T-atoms/1000 Angstroms^3

_cell_length_a           8.9178
_cell_length_b           8.9178
_cell_length_c           9.9835
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10533 0.39474 0.23259
O O_11_1 0.50000 0.00000 0.33471
O O_12_1 0.22822 0.27113 0.28319
O O_12_2 0.29321 0.00974 0.14600
O O_12_3 0.20749 0.50981 0.14649
Si Si2 0.31077 0.18924 0.14480
O O_22_1 0.25055 0.24962 0.00000

_iza_sc_Energy_eV_TO2 = 0.220555

_iza_sc_FrameworkDensity = 20.152031

_iza_sc_avgTD10 = 321.000

loop_
_iza_sc_CoordinationSequence
1 4 8 18 23 28 36 41 48 55 60 68 73 80 87 92 
1 4 9 14 23 29 35 43 46 55 61 67 75 78 87 93

loop_
_iza_sc_VertexSymbols
3.6.3.6.6_{2}.0
3.6_{2}.6_{3}.8.6_{3}.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.105331 0.394743 0.232595
EDGE 1 -0.105331 0.605257 0.232595
EDGE 1 0.310771 0.189235 0.144798
EDGE 1 -0.189235 0.310771 0.144798
EDGE 1 0.189235 0.689229 0.144798
ATOM 2 4 0.310771 0.189235 0.144798
EDGE 2 0.310771 0.189235 -0.144798
EDGE 2 0.105331 0.394743 0.232595
EDGE 2 0.394743 -0.105331 0.232595
EDGE 2 0.605257 0.105331 0.232595

#MMJT_TO_anneal_parms 20 8.917834780 9.983488291 0.105331121 0.394742855 0.232594545 0.310770676 0.189235373 0.144797586 0.334708015 0.228221105 0.271130001 0.283185036 0.293205510 0.009740456 0.145996050 0.207487425 0.509808767 0.146493925 0.250547314 0.249620218 0.220555450
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 0 1
# 0 5 1
# 0 8 1
# 1 17 1

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83L_2_334

CIF file

CGD file