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10L_2_10608

Structure Data

Name

10L_2_10608

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

21.332

UC volume (Å³)

281.257

avg. TD₁₀

430

Lattice Parameters

9.733

11.017

5.836

90.000

153.292

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 28 37 46 55 64 73 82 91 100 109 118 127
VS T1	4.6_{3}.4.6_{3}.6_{2}.6_{2}
CS T2	1 4 11 20 30 39 48 57 66 75 84 93 102 111 120 129
VS T2	4.6_{3}.6.6_{2}.6_{2}.6_{3}

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_10608_2D_bgbmin.cif
# energy = 0.422569
#FD = 21.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.7333
_cell_length_b           11.0173
_cell_length_c           5.8356
_cell_angle_alpha        90.0000
_cell_angle_beta         153.2915
_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 0.12497 0.23380 0.44197
O O_11_1 0.00000 0.18165 1.00000
O O_11_2 0.00000 0.16861 0.50000
O O_11_3 0.50000 0.22968 1.00000
O O_12_1 -0.01836 0.37329 -0.30576
Si Si2 0.15001 0.50000 0.00000
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.422569

_iza_sc_FrameworkDensity = 21.332494

_iza_sc_avgTD10 = 429.333

loop_
_iza_sc_CoordinationSequence
1 4 11 20 30 39 48 57 66 75 84 93 102 111 120 129 
1 4 10 18 28 37 46 55 64 73 82 91 100 109 118 127

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

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.124968 0.233797 0.441974
EDGE 1 -0.124968 0.233797 -0.441974
EDGE 1 -0.124968 0.233797 0.558026
EDGE 1 0.875032 0.233797 1.558026
EDGE 1 -0.150009 0.500000 -0.000004
ATOM 2 4 0.150009 0.500000 0.000004
EDGE 2 -0.150009 0.500000 -0.000004
EDGE 2 0.849991 0.500000 0.999996
EDGE 2 -0.124968 0.233797 -0.441974
EDGE 2 -0.124968 0.766203 -0.441974

#MMJT_TO_anneal_parms 15 9.733346403 11.017304508 5.835648151 2.675441251 0.124967699 0.233796836 0.441974488 0.150008954 0.000004348 0.181647955 0.168613107 0.229677444 -0.018359526 0.373289434 -0.305759926 0.422568644
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 8 0
# 0 3 1
# 1 3 1
# 1 7 1

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10L_2_10608

CIF file

CGD file