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54L_1_28

Structure Data

Name

54L_1_28

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

13.742

UC volume (Å³)

582.166

avg. TD₁₀

312

Lattice Parameters

8.630

12.479

5.406

90.000

Topological Data

CS and VS

CS T1	1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88
VS T1	4.6_{3}.4.6_{3}.6.6_{4}

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_54L_1_28_2D_bgbmin.cif
# energy = 0.041615
#FD = 13.74 T-atoms/1000 Angstroms^3

_cell_length_a           8.6299
_cell_length_b           12.4788
_cell_length_c           5.4059
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18720 0.12205 0.25000
O O_11_1 0.25000 0.00000 0.25000
O O_11_2 0.00000 0.12177 0.25000
O O_11_3 0.25000 0.18094 0.50000

_iza_sc_Energy_eV_TO2 = 0.041615

_iza_sc_FrameworkDensity = 13.741770

_iza_sc_avgTD10 = 311.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{3}.6.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.187197 0.122053 0.249997
EDGE 1 0.312803 -0.122053 0.249997
EDGE 1 -0.187197 0.122053 0.250003
EDGE 1 0.312803 0.122053 0.749997
EDGE 1 0.312803 0.122053 -0.250003

#MMJT_TO_anneal_parms 11 8.629911517 12.478822107 5.405892089 0.187197167 0.122052848 0.249997271 0.250000040 0.121766773 0.249998192 0.180937645 0.499995472 0.041615367
# Graph Descriptor
# 54
# 1
# 0 
# 3
# 0 1 0
# 0 3 0
# 0 25 0

Viewer

54L_1_28

CIF file

CGD file