Viewer

100L_2_6

Structure Data

Name

100L_2_6

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

17.803

UC volume (Å³)

898.697

avg. TD₁₀

137

Lattice Parameters

18.045

2.760

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_6_1D_bgbmin.cif
# energy = 0.670983
#FD = 17.80 T-atoms/1000 Angstroms^3

_cell_length_a           18.0448
_cell_length_b           18.0448
_cell_length_c           2.7600
_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 0.25650 0.12893 0.00000
O O_11_1 0.20990 0.11466 0.49981
O O_11_2 0.28609 0.21391 0.00053
O O_12_1 0.32815 0.07533 1.00553
Si Si2 0.36837 0.00000 0.87438
O O_22_1 0.33245 -0.03523 0.37004
O O_22_2 0.04671 0.45329 0.95230

_iza_sc_Energy_eV_TO2 = 0.670983

_iza_sc_FrameworkDensity = 17.803417

_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 0.256495 0.128929 0.000000
EDGE 1 0.256495 0.128929 1.000000
EDGE 1 0.371071 0.243505 0.000000
EDGE 1 0.368367 0.000000 -0.125617
EDGE 1 0.256495 0.128929 -1.000000
ATOM 2 4 0.368367 0.000000 0.874383
EDGE 2 0.368367 0.000000 1.874383
EDGE 2 0.500000 -0.131633 0.874383
EDGE 2 0.256495 0.128929 1.000000
EDGE 2 0.368367 0.000000 -0.125617

#MMJT_TO_anneal_parms 20 18.044795125 2.760023084 0.256495366 0.128929245 0.368366858 0.000000012 0.874382608 0.209897173 0.114663772 0.499813568 0.213913350 0.000527977 0.328154944 0.075333910 1.005526809 0.332447388 -0.035228386 0.370035538 0.453291315 0.952300428 0.670982535
# Graph Descriptor
# 100
# 2
# 0 0 
# 5
# 0 1 0
# 0 36 0
# 0 2 1
# 1 1 1
# 1 39 1

Viewer

100L_2_6

CIF file

CGD file