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10L_2_10689

Structure Data

Name

10L_2_10689

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

22.966

UC volume (Å³)

261.249

avg. TD₁₀

454

Lattice Parameters

9.584

12.669

5.202

90.000

155.567

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 33 43 51 60 69 78 87 96 105 114 123 132
VS T1	4.6.6.6_{3}.6.6_{3}
CS T2	1 4 10 19 30 40 50 59 68 77 86 95 104 113 122 131
VS T2	4.6_{2}.4.6_{2}.6_{2}.6_{4}

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_10L_2_10689_2D_bgbmin.cif
# energy = 0.712388
#FD = 22.97 T-atoms/1000 Angstroms^3

_cell_length_a           9.5835
_cell_length_b           12.6686
_cell_length_c           5.2022
_cell_angle_alpha        90.0000
_cell_angle_beta         155.5668
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20906 0.28581 0.62348
O O_11_1 0.00000 0.30428 1.00000
O O_11_2 0.00000 0.22417 0.50000
O O_11_3 0.50000 0.20969 1.00000
O O_12_1 0.37525 0.39034 1.05017
Si Si2 0.40512 0.50000 0.57894
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.712388

_iza_sc_FrameworkDensity = 22.966474

_iza_sc_avgTD10 = 453.333

loop_
_iza_sc_CoordinationSequence
1 4 11 21 33 43 51 60 69 78 87 96 105 114 123 132 
1 4 10 19 30 40 50 59 68 77 86 95 104 113 122 131

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6.6_{3}
4.6_{2}.4.6_{2}.6_{2}.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.209064 0.285806 0.623484
EDGE 1 -0.209064 0.285806 -0.623484
EDGE 1 -0.209064 0.285806 0.376516
EDGE 1 0.790936 0.285806 1.376516
EDGE 1 0.594875 0.500000 1.421058
ATOM 2 4 0.405125 0.500000 0.578942
EDGE 2 -0.405125 0.500000 -0.578942
EDGE 2 0.594875 0.500000 1.421058
EDGE 2 0.790936 0.285806 1.376516
EDGE 2 0.790936 0.714194 1.376516

#MMJT_TO_anneal_parms 15 9.583502114 12.668624857 5.202224884 2.715152983 0.209063806 0.285806430 0.623483754 0.405124978 0.578941928 0.304281930 0.224167971 0.209685398 0.375254784 0.390339768 1.050171537 0.712387614
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 8 0
# 0 8 1
# 1 3 1
# 1 8 1

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10L_2_10689

CIF file

CGD file