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54L_1_93

Structure Data

Name

54L_1_93

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

24.865

UC volume (Å³)

321.736

avg. TD₁₀

367

Lattice Parameters

7.490

8.717

4.927

90.000

Topological Data

CS and VS

CS T1	1 4 12 20 26 33 40 47 54 61 68 75 82 89 96 103
VS T1	6_{2}.6_{2}.6_{3}.6_{6}.6_{4}.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_93_2D_bgbmin.cif
# energy = 0.849740
#FD = 24.87 T-atoms/1000 Angstroms^3

_cell_length_a           7.4903
_cell_length_b           8.7173
_cell_length_c           4.9274
_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 0.12173 0.15616 0.07408
O O_11_1 0.00000 0.27867 0.25000
O O_11_2 0.50000 0.00000 0.50000
O O_11_3 0.29263 0.18029 0.27686

_iza_sc_Energy_eV_TO2 = 0.849740

_iza_sc_FrameworkDensity = 24.865317

_iza_sc_avgTD10 = 366.000

loop_
_iza_sc_CoordinationSequence
1 4 12 20 26 33 40 47 54 61 68 75 82 89 96 103

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

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.121732 0.156161 0.074085
EDGE 1 -0.121732 0.156161 0.425915
EDGE 1 -0.121732 -0.156161 -0.074085
EDGE 1 0.378268 0.156161 0.574085
EDGE 1 0.378268 0.156161 -0.425915

#MMJT_TO_anneal_parms 10 7.490263961 8.717278716 4.927401308 0.121732066 0.156160983 0.074084677 0.278671185 0.292633149 0.180289114 0.276863434 0.849739733
# Graph Descriptor
# 54
# 1
# 0 
# 3
# 0 3 0
# 0 9 0
# 0 25 0

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54L_1_93

CIF file

CGD file