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10L_2_5821

Structure Data

Name

10L_2_5821

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

11.210

UC volume (Å³)

713.662

avg. TD₁₀

Lattice Parameters

9.821

13.565

12.463

90.000

154.542

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_5821_1D_bgbmin.cif
# energy = 0.098685
#FD = 11.21 T-atoms/1000 Angstroms^3

_cell_length_a           9.8210
_cell_length_b           13.5647
_cell_length_c           12.4626
_cell_angle_alpha        90.0000
_cell_angle_beta         154.5419
_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 0.24527 0.11715 0.07669
O O_11_1 0.00000 0.13595 1.00000
O O_11_2 0.28773 0.00000 0.09004
O O_12_1 -0.09084 0.16240 0.14349
O O_12_2 0.59106 0.16245 0.35685
Si Si2 0.25847 0.11874 0.42446
O O_22_1 0.50000 0.14504 0.50000
O O_22_2 0.23313 0.00000 0.41676

_iza_sc_Energy_eV_TO2 = 0.098685

_iza_sc_FrameworkDensity = 11.209770

_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 0.245275 0.117153 0.076686
EDGE 1 -0.245275 0.117153 -0.076686
EDGE 1 0.245275 -0.117153 0.076686
EDGE 1 -0.258467 0.118744 -0.424459
EDGE 1 0.741533 0.118744 0.575541
ATOM 2 4 0.258467 0.118744 0.424459
EDGE 2 0.741533 0.118744 0.575541
EDGE 2 0.258467 -0.118744 0.424459
EDGE 2 -0.245275 0.117153 -0.076686
EDGE 2 0.754725 0.117153 0.923314

#MMJT_TO_anneal_parms 22 9.821013711 13.564701152 12.462588097 2.697264312 0.245274895 0.117153280 0.076685970 0.258467348 0.118743788 0.424459396 0.135946268 0.287734896 0.090035227 -0.090835740 0.162397895 0.143493451 0.591064643 0.162454416 0.356853710 0.145040484 0.233129162 0.416755108 0.098684697
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 3 1
# 0 7 1
# 1 7 1
# 1 21 1

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10L_2_5821

CIF file

CGD file