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54L_1_89

Structure Data

Name

54L_1_89

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

12.777

UC volume (Å³)

626.103

avg. TD₁₀

312

Lattice Parameters

5.406

13.421

8.630

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_89_2D_bgbmin.cif
# energy = 0.041615
#FD = 12.78 T-atoms/1000 Angstroms^3

_cell_length_a           5.4059
_cell_length_b           13.4206
_cell_length_c           8.6299
_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 0.00001 0.11349 0.06280
O O_11_1 0.00000 0.11322 0.25000
O O_11_2 0.50000 0.00000 0.50000
O O_11_3 0.25000 0.16824 -0.00000

_iza_sc_Energy_eV_TO2 = 0.041615

_iza_sc_FrameworkDensity = 12.777430

_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 0.000005 0.113489 0.062800
EDGE 1 -0.000005 0.113489 0.437200
EDGE 1 -0.000005 -0.113489 -0.062800
EDGE 1 0.500005 0.113489 -0.062800
EDGE 1 -0.499995 0.113489 -0.062800

#MMJT_TO_anneal_parms 10 5.405915371 13.420596349 8.629893418 0.000005451 0.113488681 0.062800483 0.113219964 0.250004451 0.168242210 -0.000002568 0.041615363
# Graph Descriptor
# 54
# 1
# 0 
# 3
# 0 3 0
# 0 9 0
# 0 17 0

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54L_1_89

CIF file

CGD file