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11L_2_11552

Structure Data

Name

11L_2_11552

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

11.263

UC volume (Å³)

710.288

avg. TD₁₀

Lattice Parameters

11.306

24.333

2.778

90.000

111.640

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_11552_1D_bgbmin.cif
# energy = 0.116096
#FD = 11.26 T-atoms/1000 Angstroms^3

_cell_length_a           11.3062
_cell_length_b           24.3327
_cell_length_c           2.7776
_cell_angle_alpha        90.0000
_cell_angle_beta         111.6401
_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 0.52696 0.09001 0.99986
O O_11_1 0.55590 0.12365 1.54111
O O_12_1 0.37859 0.07199 0.79603
O O_12_2 0.61375 0.03548 1.15318
Si Si2 0.29237 0.01690 0.68611
O O_22_1 0.20898 0.01566 0.06078

_iza_sc_Energy_eV_TO2 = 0.116096

_iza_sc_FrameworkDensity = 11.262883

_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 0.526959 0.090010 0.999863
EDGE 1 0.526959 0.090010 1.999863
EDGE 1 0.292367 0.016902 0.686110
EDGE 1 0.707633 -0.016902 1.313890
EDGE 1 0.526959 0.090010 -0.000137
ATOM 2 4 0.292367 0.016902 0.686110
EDGE 2 0.292367 0.016902 1.686110
EDGE 2 0.526959 0.090010 0.999863
EDGE 2 0.473041 -0.090010 1.000137
EDGE 2 0.292367 0.016902 -0.313890

#MMJT_TO_anneal_parms 22 11.306192318 24.332684396 2.777640548 1.948487934 0.526958749 0.090009998 0.999862783 0.292367446 0.016902196 0.686110219 0.555899817 0.123653873 1.541108071 0.378587777 0.071988850 0.796032891 0.613753883 0.035479508 1.153183022 0.208975052 0.015655024 0.060778770 0.116095913
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 1 0
# 0 0 1
# 0 14 1
# 1 1 1

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11L_2_11552

CIF file

CGD file