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11L_2_11900

Structure Data

Name

11L_2_11900

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

15.365

UC volume (Å³)

520.669

avg. TD₁₀

Lattice Parameters

9.852

20.234

2.787

90.000

69.587

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_11L_2_11900_1D_bgbmin.cif
# energy = 0.113641
#FD = 15.37 T-atoms/1000 Angstroms^3

_cell_length_a           9.8522
_cell_length_b           20.2343
_cell_length_c           2.7868
_cell_angle_alpha        90.0000
_cell_angle_beta         69.5874
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.65570 0.08395 0.80783
O O_11_1 0.72902 0.11108 1.21753
O O_12_1 0.48664 0.10516 1.01587
O O_12_2 0.66500 0.00449 0.79526
Si Si2 0.32408 0.07493 0.21665
O O_22_1 0.24424 0.09792 -0.18514

_iza_sc_Energy_eV_TO2 = 0.113641

_iza_sc_FrameworkDensity = 15.365127

_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 0.655704 0.083952 0.807835
EDGE 1 0.655704 0.083952 1.807835
EDGE 1 0.324085 0.074932 1.216647
EDGE 1 0.675915 -0.074932 0.783353
EDGE 1 0.655704 0.083952 -0.192165
ATOM 2 4 0.324085 0.074932 0.216647
EDGE 2 0.324085 0.074932 1.216647
EDGE 2 0.655704 0.083952 -0.192165
EDGE 2 0.344296 -0.083952 0.192165
EDGE 2 0.324085 0.074932 -0.783353

#MMJT_TO_anneal_parms 22 9.852158227 20.234266222 2.786764762 1.214528816 0.655704176 0.083952202 0.807834836 0.324084662 0.074932032 0.216647323 0.729016127 0.111076763 1.217528138 0.486641589 0.105155759 1.015865677 0.665004300 0.004487849 0.795258502 0.244242931 0.097924706 -0.185135406 0.113640553
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 1 0
# 0 1 1
# 0 13 1
# 1 1 1

Viewer

11L_2_11900

CIF file

CGD file