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81L_2_10731

Structure Data

Name

81L_2_10731

Type Code

bew

Spacegroup

P -4

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

4.513

UC volume (Å³)

1329.486

avg. TD₁₀

221

Lattice Parameters

4.970

53.821

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_10731_2D_bgbmin.cif
# energy = 0.844147
#FD = 4.51 T-atoms/1000 Angstroms^3

_cell_length_a           4.9701
_cell_length_b           4.9701
_cell_length_c           53.8212
_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 0.00001 0.22988 0.64243
O O_11_1 0.00000 0.00000 0.62176
O O_11_2 0.50000 0.00000 0.37325
O O_12_1 0.28184 0.20845 0.65871
O O_12_2 0.20590 0.27884 0.34125
Si Si2 0.50000 0.00000 0.67059

_iza_sc_Energy_eV_TO2 = 0.844147

_iza_sc_FrameworkDensity = 4.513072

_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 0.000007 0.229881 0.642432
EDGE 1 -0.000007 -0.229881 0.642432
EDGE 1 -0.000007 0.770119 0.642432
EDGE 1 0.500000 0.000000 0.670589
EDGE 1 -0.500000 0.000000 0.670589
ATOM 2 4 0.500000 0.000000 0.670589
EDGE 2 0.000007 0.229881 0.642432
EDGE 2 -0.000007 -0.229881 0.642432
EDGE 2 0.999993 -0.229881 0.642432
EDGE 2 1.000007 0.229881 0.642432

#MMJT_TO_anneal_parms 14 4.970070981 53.821248148 0.000007498 0.229881248 0.642432112 0.670589269 0.621764299 0.373253190 0.281837290 0.208445138 0.658714601 0.205902992 0.278841929 0.341249053 0.844147326
# Graph Descriptor
# 81
# 2
# 0 3 
# 4
# 0 3 0
# 0 6 0
# 0 0 1
# 0 3 1

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81L_2_10731

CIF file

CGD file