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47L_1_2

Structure Data

Name

47L_1_2

Type Code

n/a

Spacegroup

P m m m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

10.671

UC volume (Å³)

749.683

avg. TD₁₀

Lattice Parameters

11.172

12.261

5.473

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_47L_1_2_1D_bgbmin.cif
# energy = 0.066423
#FD = 10.67 T-atoms/1000 Angstroms^3

_cell_length_a           11.1722
_cell_length_b           12.2611
_cell_length_c           5.4728
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m m'
_symmetry_Int_Tables_number 47

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13634 0.13173 0.25000
O O_11_1 0.20249 0.17292 0.00000
O O_11_2 0.20249 0.17292 0.50000
O O_11_3 0.13313 0.00000 0.24998
O O_11_4 0.00000 0.17699 0.24998

_iza_sc_Energy_eV_TO2 = 0.066423

_iza_sc_FrameworkDensity = 10.671263

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.136338 0.131727 0.250001
EDGE 1 0.136338 0.131727 -0.250001
EDGE 1 0.136338 0.131727 0.749999
EDGE 1 0.136338 -0.131727 0.250001
EDGE 1 -0.136338 0.131727 0.250001

#MMJT_TO_anneal_parms 14 11.172205403 12.261055274 5.472772398 0.136337928 0.131726777 0.250000798 0.202490625 0.172916731 0.202491147 0.172922018 0.133133368 0.249982818 0.176993916 0.249975927 0.066422903
# Graph Descriptor
# 47
# 1
# 0 
# 4
# 0 21 0
# 0 22 0
# 0 23 0
# 0 25 0

Viewer

47L_1_2

CIF file

CGD file