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10L_2_12191

Structure Data

Name

10L_2_12191

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

16.160

UC volume (Å³)

247.531

avg. TD₁₀

382

Lattice Parameters

8.403

14.294

3.038

90.000

42.722

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{2}.6_{2}

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_12191_2D_bgbmin.cif
# energy = 0.485455
#FD = 16.16 T-atoms/1000 Angstroms^3

_cell_length_a           8.4029
_cell_length_b           14.2941
_cell_length_c           3.0376
_cell_angle_alpha        90.0000
_cell_angle_beta         42.7221
_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 0.32937 0.50000
O O_11_1 0.50000 0.27377 1.00000
O O_12_1 0.26872 0.39707 0.95271
Si Si2 0.24967 0.50000 0.75389
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.485455

_iza_sc_FrameworkDensity = 16.159625

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500000 0.329368 0.500000
EDGE 1 0.500000 0.329368 1.500000
EDGE 1 0.249666 0.500000 0.753885
EDGE 1 0.500000 0.329368 -0.500000
EDGE 1 0.750334 0.500000 0.246115
ATOM 2 4 0.249666 0.500000 0.753885
EDGE 2 -0.249666 0.500000 1.246115
EDGE 2 0.750334 0.500000 -0.753885
EDGE 2 0.500000 0.329368 0.500000
EDGE 2 0.500000 0.670632 0.500000

#MMJT_TO_anneal_parms 11 8.402855222 14.294141733 3.037598266 0.745641288 0.329367991 0.249665770 0.753885362 0.273773659 0.268720377 0.397069978 0.952705276 0.485455387
# Graph Descriptor
# 10
# 2
# 5 20 
# 4
# 0 1 0
# 0 0 1
# 1 5 1
# 1 6 1

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10L_2_12191

CIF file

CGD file