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54L_1_25

Structure Data

Name

54L_1_25

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

14.660

UC volume (Å³)

545.688

avg. TD₁₀

320

Lattice Parameters

4.772

13.987

8.176

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 23 29 35 41 47 53 59 65 71 77 83 89
VS T1	4.6.4.6_{3}.6_{2}.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_25_2D_bgbmin.cif
# energy = 0.205811
#FD = 14.66 T-atoms/1000 Angstroms^3

_cell_length_a           4.7716
_cell_length_b           13.9868
_cell_length_c           8.1764
_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 0.17771 0.11315 0.08340
O O_11_1 0.25000 0.00000 0.07038
O O_11_2 0.00000 0.13694 0.25000
O O_11_3 0.49219 0.15571 0.07006

_iza_sc_Energy_eV_TO2 = 0.205811

_iza_sc_FrameworkDensity = 14.660463

_iza_sc_avgTD10 = 319.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 23 29 35 41 47 53 59 65 71 77 83 89

loop_
_iza_sc_VertexSymbols
4.6.4.6_{3}.6_{2}.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.177709 0.113151 0.083399
EDGE 1 0.322291 -0.113151 0.083399
EDGE 1 -0.177709 0.113151 0.416601
EDGE 1 0.677709 0.113151 -0.083399
EDGE 1 -0.322291 0.113151 -0.083399

#MMJT_TO_anneal_parms 11 4.771593381 13.986776575 8.176383404 0.177708850 0.113151019 0.083399032 0.070384743 0.136941014 0.492190352 0.155712664 0.070057633 0.205810667
# Graph Descriptor
# 54
# 1
# 0 
# 3
# 0 1 0
# 0 3 0
# 0 17 0

Viewer

54L_1_25

CIF file

CGD file