Viewer

83L_2_204

Structure Data

Name

83L_2_204

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

20.542

UC volume (Å³)

778.883

avg. TD₁₀

Lattice Parameters

11.177

6.235

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	3.0.4.6_{2}.4.6_{2}
CS T2	1 4 5 6 8 8 8 8 8 8 8 8 8 8 8 8
VS T2	3.4.3.4.4.6_{2}

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_83L_2_204_1D_bgbmin.cif
# energy = 0.845200
#FD = 20.54 T-atoms/1000 Angstroms^3

_cell_length_a           11.1769
_cell_length_b           11.1769
_cell_length_c           6.2349
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00007 0.36318 0.20753
O O_11_1 0.50000 0.00000 0.18634
O O_11_2 0.00100 0.28340 0.00000
O O_12_1 0.13092 0.37395 0.30256
O O_12_2 0.13413 0.62186 0.29541
Si Si2 0.21562 0.49855 0.26645
O O_22_1 0.26912 0.49692 0.00000
O O_22_2 0.29848 0.49909 0.50000

_iza_sc_Energy_eV_TO2 = 0.845200

_iza_sc_FrameworkDensity = 20.542184

_iza_sc_avgTD10 = 74.000

loop_
_iza_sc_CoordinationSequence
1 4 5 6 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
3.4.3.4.4.6_{2}
3.0.4.6_{2}.4.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000066 0.363178 0.207527
EDGE 1 -0.000066 0.636822 0.207527
EDGE 1 0.000066 0.363178 -0.207527
EDGE 1 0.215621 0.498552 0.266455
EDGE 1 -0.215621 0.501448 0.266455
ATOM 2 4 0.215621 0.498552 0.266455
EDGE 2 0.215621 0.498552 -0.266455
EDGE 2 0.215621 0.498552 0.733545
EDGE 2 0.000066 0.363178 0.207527
EDGE 2 -0.000066 0.636822 0.207527

#MMJT_TO_anneal_parms 21 11.176929529 6.234883588 0.000065948 0.363178048 0.207527421 0.215621324 0.498552401 0.266454787 0.186339689 0.000996726 0.283401079 0.130918958 0.373951047 0.302560219 0.134129044 0.621861944 0.295413108 0.269124778 0.496917723 0.298483048 0.499089758 0.845200354
# Graph Descriptor
# 83
# 2
# 0 0 
# 6
# 0 2 0
# 0 17 0
# 0 0 1
# 0 2 1
# 1 17 1
# 1 18 1

Viewer

83L_2_204

CIF file

CGD file