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10L_2_11421

Structure Data

Name

10L_2_11421

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

3.562

UC volume (Å³)

1684.210

avg. TD₁₀

248

Lattice Parameters

9.569

39.639

7.928

90.000

145.940

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 23 24 31 40 41 40 49 60 59 56 67
VS T1	3.6.4.6.4.6
CS T2	1 4 10 14 16 22 30 32 32 40 50 50 48 58 70 68
VS T2	3.6_{2}.6.6.6.6

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_10L_2_11421_2D_bgbmin.cif
# energy = 0.025541
#FD = 3.56 T-atoms/1000 Angstroms^3

_cell_length_a           9.5692
_cell_length_b           39.6390
_cell_length_c           7.9279
_cell_angle_alpha        90.0000
_cell_angle_beta         145.9396
_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 0.25000 0.46269 0.19018
O O_11_1 0.00000 0.44278 1.00000
O O_11_2 0.50000 0.44278 0.50000
O O_11_3 0.25000 0.50000 0.27481
O O_12_1 0.25003 0.46692 0.98621
Si Si2 0.24999 0.50000 0.86548
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.025541

_iza_sc_FrameworkDensity = 3.562467

_iza_sc_avgTD10 = 247.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 23 24 31 40 41 40 49 60 59 56 67 
1 4 10 14 16 22 30 32 32 40 50 50 48 58 70 68

loop_
_iza_sc_VertexSymbols
3.6.4.6.4.6
3.6_{2}.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.250005 0.462693 0.190182
EDGE 1 -0.250005 0.462693 -0.190182
EDGE 1 0.749995 0.462693 0.809818
EDGE 1 0.250005 0.537307 0.190182
EDGE 1 0.249993 0.500000 -0.134523
ATOM 2 4 0.249993 0.500000 0.865477
EDGE 2 -0.249993 0.500000 0.134523
EDGE 2 0.750007 0.500000 1.134523
EDGE 2 0.250005 0.462693 1.190182
EDGE 2 0.250005 0.537307 1.190182

#MMJT_TO_anneal_parms 16 9.569238783 39.638983778 7.927948150 2.547126461 0.250004919 0.462692566 0.190181901 0.249993342 0.865476703 0.442779025 0.442779062 0.250002529 0.274812667 0.250027721 0.466916203 0.986207556 0.025540726
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 7 0
# 0 24 0
# 0 2 1
# 1 4 1
# 1 8 1

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10L_2_11421

CIF file

CGD file