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10L_2_12213

Structure Data

Name

10L_2_12213

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

4.237

UC volume (Å³)

944.161

avg. TD₁₀

Lattice Parameters

13.642

29.480

2.804

90.000

123.133

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_12213_1D_bgbmin.cif
# energy = 0.153714
#FD = 4.24 T-atoms/1000 Angstroms^3

_cell_length_a           13.6418
_cell_length_b           29.4796
_cell_length_c           2.8036
_cell_angle_alpha        90.0000
_cell_angle_beta         123.1327
_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 0.50000 0.42385 0.50000
O O_11_1 0.50000 0.39439 1.00000
O O_12_1 0.38423 0.45514 1.19212
Si Si2 0.30347 0.50000 0.97735
O O_22_1 0.22746 0.50000 1.27518

_iza_sc_Energy_eV_TO2 = 0.153714

_iza_sc_FrameworkDensity = 4.236532

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500000 0.423849 0.500000
EDGE 1 0.500000 0.423849 1.500000
EDGE 1 0.303474 0.500000 -0.022648
EDGE 1 0.500000 0.423849 -0.500000
EDGE 1 0.696526 0.500000 1.022648
ATOM 2 4 0.303474 0.500000 0.977352
EDGE 2 0.303474 0.500000 1.977352
EDGE 2 0.500000 0.423849 1.500000
EDGE 2 0.303474 0.500000 -0.022648
EDGE 2 0.500000 0.576151 1.500000

#MMJT_TO_anneal_parms 13 13.641791890 29.479614217 2.803624383 2.149071469 0.423848575 0.303474405 0.977351793 0.394393676 0.384229175 0.455139189 1.192124267 0.227455907 1.275179457 0.153714450
# Graph Descriptor
# 10
# 2
# 5 20 
# 3
# 0 1 0
# 0 2 1
# 1 1 1

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10L_2_12213

CIF file

CGD file