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10L_2_10071

Structure Data

Name

10L_2_10071

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

21.328

UC volume (Å³)

281.314

avg. TD₁₀

414

Lattice Parameters

12.978

7.466

2.904

90.000

90.724

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T1	4.5.4.5.8_{2}.0
CS T2	1 4 12 20 28 38 46 54 62 70 78 86 94 102 110 118
VS T2	5.5.5.5.5_{2}.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_10L_2_10071_2D_bgbmin.cif
# energy = 0.630132
#FD = 21.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.9780
_cell_length_b           7.4659
_cell_length_c           2.9036
_cell_angle_alpha        90.0000
_cell_angle_beta         90.7241
_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 0.27592 0.21311 0.27130
O O_11_1 0.33352 0.26267 0.77452
O O_11_2 0.25395 0.00000 0.26937
O O_12_1 0.16529 0.31133 0.26636
Si Si2 0.10391 0.50000 0.25595
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.630132

_iza_sc_FrameworkDensity = 21.328238

_iza_sc_avgTD10 = 413.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118 
1 4 12 20 28 38 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.5.8_{2}.0
5.5.5.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.275918 0.213114 0.271299
EDGE 1 0.275918 0.213114 1.271299
EDGE 1 0.275918 -0.213114 0.271299
EDGE 1 0.103905 0.500000 0.255954
EDGE 1 0.275918 0.213114 -0.728701
ATOM 2 4 0.103905 0.500000 0.255954
EDGE 2 -0.103905 0.500000 -0.255954
EDGE 2 -0.103905 0.500000 0.744046
EDGE 2 0.275918 0.213114 0.271299
EDGE 2 0.275918 0.786886 0.271299

#MMJT_TO_anneal_parms 17 12.978015545 7.465910854 2.903620556 1.583433714 0.275917847 0.213113536 0.271298873 0.103905146 0.255953879 0.333518838 0.262665063 0.774518463 0.253945012 0.269371180 0.165285773 0.311331750 0.266362528 0.630131579
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 21 0
# 0 0 1
# 1 3 1
# 1 4 1

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10L_2_10071

CIF file

CGD file