Viewer

100L_2_73

Structure Data

Name

100L_2_73

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

16.533

UC volume (Å³)

967.755

avg. TD₁₀

137

Lattice Parameters

18.654

2.781

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_73_1D_bgbmin.cif
# energy = 0.098557
#FD = 16.53 T-atoms/1000 Angstroms^3

_cell_length_a           18.6541
_cell_length_b           18.6541
_cell_length_c           2.7811
_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 0.00001 0.21896 0.00000
O O_11_1 -0.00399 0.26558 0.50017
O O_12_1 0.07394 0.17421 0.00014
O O_12_2 0.16202 0.06546 0.00043
Si Si2 0.15750 0.15213 0.00057
O O_22_1 0.19379 0.18164 -0.49939

_iza_sc_Energy_eV_TO2 = 0.098557

_iza_sc_FrameworkDensity = 16.532836

_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 0.000010 0.218959 0.000000
EDGE 1 0.000010 0.218959 1.000000
EDGE 1 0.157498 0.152125 0.000570
EDGE 1 -0.152125 0.157498 0.000570
EDGE 1 0.000010 0.218959 -1.000000
ATOM 2 4 0.157498 0.152125 0.000570
EDGE 2 0.157498 0.152125 1.000570
EDGE 2 0.000010 0.218959 0.000000
EDGE 2 0.218959 -0.000010 0.000000
EDGE 2 0.157498 0.152125 -0.999430

#MMJT_TO_anneal_parms 19 18.654148396 2.781133089 0.000009646 0.218959173 0.157498401 0.152125050 0.000570349 -0.003985331 0.265577141 0.500166381 0.073942101 0.174210476 0.000135068 0.162019088 0.065458049 0.000427651 0.193786232 0.181638232 -0.499386557 0.098556666
# Graph Descriptor
# 100
# 2
# 0 0 
# 4
# 0 1 0
# 0 0 1
# 0 12 1
# 1 1 1

Viewer

100L_2_73

CIF file

CGD file