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59L_1_3

Structure Data

Name

59L_1_3

Type Code

n/a

Spacegroup

P m m n

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

17.726

UC volume (Å³)

451.313

avg. TD₁₀

222

Lattice Parameters

5.457

15.157

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_59L_1_3_2D_bgbmin.cif
# energy = 0.119003
#FD = 17.73 T-atoms/1000 Angstroms^3

_cell_length_a           5.4568
_cell_length_b           5.4568
_cell_length_c           15.1566
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25001 0.25000 0.21918
O O_11_1 0.25001 0.00000 0.27871
O O_11_2 0.25000 0.50000 0.27871
O O_11_3 0.00000 0.25000 0.15966
O O_11_4 0.50000 0.25000 0.15965

_iza_sc_Energy_eV_TO2 = 0.119003

_iza_sc_FrameworkDensity = 17.726307

_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 0.250007 0.249999 0.219180
EDGE 1 0.250007 -0.249999 0.219180
EDGE 1 0.250007 0.750001 0.219180
EDGE 1 -0.250007 0.249999 0.219180
EDGE 1 0.749993 0.249999 0.219180

#MMJT_TO_anneal_parms 14 5.456764255 5.456773846 15.156557197 0.250007075 0.249998695 0.219180065 0.250013796 0.278711224 0.249998799 0.278711611 0.249995687 0.159655916 0.249995786 0.159645975 0.119002800
# Graph Descriptor
# 59
# 1
# 0 
# 4
# 0 23 0
# 0 24 0
# 0 25 0
# 0 26 0

Viewer

59L_1_3

CIF file

CGD file