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10L_2_1172

Structure Data

Name

10L_2_1172

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.56

FD (T/1000 Å³)

14.791

UC volume (Å³)

540.865

avg. TD₁₀

410

Lattice Parameters

19.275

9.653

2.967

90.000

101.586

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T1	4.5.4.5.8_{2}.0
CS T2	1 4 10 18 26 36 46 54 62 70 78 86 94 102 110 118
VS T2	4.5.4.5.5.0

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_1172_2D_bgbmin.cif
# energy = 0.564759
#FD = 14.79 T-atoms/1000 Angstroms^3

_cell_length_a           19.2753
_cell_length_b           9.6531
_cell_length_c           2.9673
_cell_angle_alpha        90.0000
_cell_angle_beta         101.5862
_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 0.19246 0.15727 0.29473
O O_11_1 0.23395 0.18050 0.84893
O O_11_2 0.16238 0.00000 0.25568
O O_12_1 0.12472 0.25953 0.20288
Si Si2 0.06294 0.34222 0.38733
O O_22_1 0.00000 0.37493 1.00000
O O_22_2 0.00000 0.24383 0.50000
O O_22_3 0.08619 0.50000 0.59928

_iza_sc_Energy_eV_TO2 = 0.564759

_iza_sc_FrameworkDensity = 14.791321

_iza_sc_avgTD10 = 409.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118 
1 4 10 18 26 36 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.5.8_{2}.0
4.5.4.5.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.192460 0.157272 0.294733
EDGE 1 0.192460 0.157272 1.294733
EDGE 1 0.192460 -0.157272 0.294733
EDGE 1 0.062936 0.342217 0.387332
EDGE 1 0.192460 0.157272 -0.705267
ATOM 2 4 0.062936 0.342217 0.387332
EDGE 2 -0.062936 0.342217 -0.387332
EDGE 2 -0.062936 0.342217 0.612668
EDGE 2 0.062936 0.657783 0.387332
EDGE 2 0.192460 0.157272 0.294733

#MMJT_TO_anneal_parms 22 19.275255058 9.653100173 2.967268716 1.773014197 0.192459646 0.157272404 0.294732615 0.062936026 0.342216855 0.387331608 0.233947388 0.180504030 0.848933409 0.162382032 0.255676452 0.124722884 0.259534917 0.202877773 0.374928932 0.243832814 0.086194558 0.599277871 0.564759478
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 21 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 24 1

Viewer

10L_2_1172

CIF file

CGD file