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100L_1_1

Structure Data

Name

100L_1_1

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

15.316

UC volume (Å³)

522.336

avg. TD₁₀

Lattice Parameters

13.695

2.785

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_100L_1_1_1D_bgbmin.cif
# energy = 0.117744
#FD = 15.32 T-atoms/1000 Angstroms^3

_cell_length_a           13.6955
_cell_length_b           13.6955
_cell_length_c           2.7848
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 b m'
_symmetry_Int_Tables_number 100

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00780 0.16395 0.00000
O O_11_1 0.01084 0.22764 0.50001
O O_11_2 0.10045 0.09132 -0.00001

_iza_sc_Energy_eV_TO2 = 0.117744

_iza_sc_FrameworkDensity = 15.316093

_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 0.007802 0.163947 0.000000
EDGE 1 0.007802 0.163947 1.000000
EDGE 1 -0.163947 0.007802 0.000000
EDGE 1 0.007802 0.163947 -1.000000
EDGE 1 0.163947 -0.007802 0.000000

#MMJT_TO_anneal_parms 10 13.695482513 2.784757084 0.007802445 0.163947202 0.010836911 0.227638441 0.500005439 0.100452425 0.091324776 -0.000005663 0.117743889
# Graph Descriptor
# 100
# 1
# 0 
# 2
# 0 1 0
# 0 12 0

Viewer

100L_1_1

CIF file

CGD file