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10L_2_10306

Structure Data

Name

10L_2_10306

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

21.312

UC volume (Å³)

281.539

avg. TD₁₀

454

Lattice Parameters

5.302

13.653

4.307

90.000

64.556

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_10306_2D_bgbmin.cif
# energy = 0.712380
#FD = 21.31 T-atoms/1000 Angstroms^3

_cell_length_a           5.3018
_cell_length_b           13.6528
_cell_length_c           4.3073
_cell_angle_alpha        90.0000
_cell_angle_beta         64.5556
_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 0.20529 0.30127 0.08555
O O_11_1 0.00000 0.23060 1.00000
O O_11_2 0.00000 0.31835 0.50000
O O_11_3 0.50000 0.24407 1.00000
O O_12_1 0.29975 0.39823 0.82495
Si Si2 0.23138 0.50000 0.67388
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.712380

_iza_sc_FrameworkDensity = 21.311503

_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 0.205287 0.301267 0.085545
EDGE 1 -0.205287 0.301267 -0.085545
EDGE 1 -0.205287 0.301267 0.914455
EDGE 1 0.794713 0.301267 -0.085545
EDGE 1 0.231383 0.500000 -0.326121
ATOM 2 4 0.231383 0.500000 0.673879
EDGE 2 -0.231383 0.500000 0.326121
EDGE 2 -0.231383 0.500000 1.326121
EDGE 2 0.205287 0.301267 1.085545
EDGE 2 0.205287 0.698733 1.085545

#MMJT_TO_anneal_parms 15 5.301796027 13.652839990 4.307271120 1.126707416 0.205286686 0.301267225 0.085545161 0.231382642 0.673879144 0.230597391 0.318351987 0.244065649 0.299750353 0.398234191 0.824954504 0.712380005
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 6 0
# 0 2 1
# 1 4 1
# 1 5 1

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10L_2_10306

CIF file

CGD file