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53L_1_4

Structure Data

Name

53L_1_4

Type Code

sql

Spacegroup

P m n a

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

24.112

UC volume (Å³)

331.796

avg. TD₁₀

222

Lattice Parameters

11.641

2.778

10.259

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_53L_1_4_2D_bgbmin.cif
# energy = 0.999009
#FD = 24.11 T-atoms/1000 Angstroms^3

_cell_length_a           11.6406
_cell_length_b           2.7784
_cell_length_c           10.2589
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11118 0.92430 0.25000
O O_11_1 0.10709 0.42449 0.33458
O O_11_2 0.25000 0.92388 0.25000
O O_11_3 0.00000 0.92375 0.14198

_iza_sc_Energy_eV_TO2 = 0.999009

_iza_sc_FrameworkDensity = 24.111504

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.111177 0.924303 0.250000
EDGE 1 0.111177 1.924303 0.250000
EDGE 1 0.388823 0.924303 0.250000
EDGE 1 -0.111177 0.924303 0.250000
EDGE 1 0.111177 -0.075697 0.250000

#MMJT_TO_anneal_parms 12 11.640583899 2.778365205 10.258918714 0.111176794 0.924302581 0.249999971 0.107085700 0.424490443 0.334578737 0.923878896 0.923750688 0.141975958 0.999009204
# Graph Descriptor
# 53
# 1
# 0 
# 3
# 0 1 0
# 0 3 0
# 0 21 0

Viewer

53L_1_4

CIF file

CGD file