Viewer

99L_2_31

Structure Data

Name

99L_2_31

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

15.208

UC volume (Å³)

789.026

avg. TD₁₀

109

Lattice Parameters

16.816

2.790

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_99L_2_31_1D_bgbmin.cif
# energy = 0.101620
#FD = 15.21 T-atoms/1000 Angstroms^3

_cell_length_a           16.8162
_cell_length_b           16.8162
_cell_length_c           2.7902
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 m m'
_symmetry_Int_Tables_number 99

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17377 0.40886 0.00000
O O_11_1 0.20341 0.36642 0.49999
O O_11_2 0.20544 0.50000 -0.00005
O O_12_1 0.07760 0.41049 0.99969
Si Si2 0.00000 0.35348 0.99938
O O_22_1 0.00000 0.30176 0.49935

_iza_sc_Energy_eV_TO2 = 0.101620

_iza_sc_FrameworkDensity = 15.208333

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.173765 0.408860 0.000000
EDGE 1 0.173765 0.408860 1.000000
EDGE 1 0.173765 0.591140 0.000000
EDGE 1 0.000000 0.353479 -0.000617
EDGE 1 0.173765 0.408860 -1.000000
ATOM 2 4 0.000000 0.353479 0.999383
EDGE 2 0.000000 0.353479 1.999383
EDGE 2 0.173765 0.408860 1.000000
EDGE 2 0.000000 0.353479 -0.000617
EDGE 2 -0.173765 0.408860 1.000000

#MMJT_TO_anneal_parms 16 16.816234712 2.790243577 0.173765175 0.408860376 0.353479357 0.999383499 0.203406087 0.366424038 0.499993857 0.205439476 -0.000048897 0.077602819 0.410487315 0.999691352 0.301759613 0.499350114 0.101619519
# Graph Descriptor
# 99
# 2
# 0 5 
# 4
# 0 1 0
# 0 27 0
# 0 2 1
# 1 1 1

Viewer

99L_2_31

CIF file

CGD file