Viewer

100L_2_2

Structure Data

Name

100L_2_2

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

17.651

UC volume (Å³)

906.483

avg. TD₁₀

137

Lattice Parameters

18.127

2.759

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_2_2_1D_bgbmin.cif
# energy = 0.627416
#FD = 17.65 T-atoms/1000 Angstroms^3

_cell_length_a           18.1274
_cell_length_b           18.1274
_cell_length_c           2.7586
_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 0.25912 0.12813 0.00000
O O_11_1 0.21305 0.11291 0.49998
O O_11_2 0.28667 0.21333 0.00027
O O_12_1 0.33173 0.07638 -0.00013
Si Si2 0.36703 0.00000 0.00201
O O_22_1 0.33090 -0.03409 -0.49790
O O_22_2 0.04631 0.45369 0.00074

_iza_sc_Energy_eV_TO2 = 0.627416

_iza_sc_FrameworkDensity = 17.650626

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.259124 0.128135 0.000000
EDGE 1 0.259124 0.128135 1.000000
EDGE 1 0.371865 0.240876 0.000000
EDGE 1 0.367031 0.000000 0.002007
EDGE 1 0.259124 0.128135 -1.000000
ATOM 2 4 0.367031 0.000000 0.002007
EDGE 2 0.367031 0.000000 1.002007
EDGE 2 0.500000 -0.132969 0.002007
EDGE 2 0.259124 0.128135 0.000000
EDGE 2 0.367031 0.000000 -0.997993

#MMJT_TO_anneal_parms 20 18.127377725 2.758607439 0.259123812 0.128134906 0.367030806 0.000000000 0.002006792 0.213045137 0.112914762 0.499984483 0.213325293 0.000272949 0.331731439 0.076383840 -0.000125965 0.330899463 -0.034093842 -0.497903348 0.453691994 0.000737333 0.627415920
# Graph Descriptor
# 100
# 2
# 0 0 
# 5
# 0 1 0
# 0 36 0
# 0 0 1
# 1 1 1
# 1 39 1

Viewer

100L_2_2

CIF file

CGD file