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11L_2_52966

Structure Data

Name

11L_2_52966

Type Code

cqe

Spacegroup

P 21/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

12.096

UC volume (Å³)

661.385

avg. TD₁₀

216

Lattice Parameters

14.185

19.277

5.062

90.000

151.457

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_52966_2D_bgbmin.cif
# energy = 0.623888
#FD = 12.10 T-atoms/1000 Angstroms^3

_cell_length_a           14.1848
_cell_length_b           19.2768
_cell_length_c           5.0621
_cell_angle_alpha        90.0000
_cell_angle_beta         151.4568
_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 0.23557 0.01055 0.54433
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.27863 0.03024 0.34598
O O_12_2 0.31055 0.07767 0.91689
O O_12_3 0.34714 -0.06558 0.88095
Si Si2 0.42074 0.06005 0.46655
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.623888

_iza_sc_FrameworkDensity = 12.095785

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.235572 0.010551 0.544332
EDGE 1 -0.235572 -0.010551 -0.544332
EDGE 1 0.420744 0.060050 0.466548
EDGE 1 0.420744 0.060050 1.466548
EDGE 1 0.579256 -0.060050 1.533452
ATOM 2 4 0.420744 0.060050 0.466548
EDGE 2 0.579256 -0.060050 0.533452
EDGE 2 0.235572 0.010551 0.544332
EDGE 2 0.235572 0.010551 -0.455668
EDGE 2 0.764428 -0.010551 1.455668

#MMJT_TO_anneal_parms 19 14.184760936 19.276817297 5.062125161 2.643419508 0.235572139 0.010551290 0.544331782 0.420743545 0.060049689 0.466547792 0.278629212 0.030241643 0.345980256 0.310546926 0.077671532 0.916891179 0.347135139 -0.065577078 0.880952924 0.623887770
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 1 1
# 0 14 1
# 1 13 1

Viewer

11L_2_52966

CIF file

CGD file