Viewer

83L_2_149

Structure Data

Name

83L_2_149

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

21.622

UC volume (Å³)

739.986

avg. TD₁₀

496

Lattice Parameters

7.302

13.879

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 33 46 58 66 77 89 98 109 121 130 141 153
VS T1	4.5.5.5.8.8
CS T2	1 4 9 17 30 45 55 64 77 87 96 109 119 128 141 151
VS T2	4.5.4.5.4.8_{3}

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_149_2D_bgbmin.cif
# energy = 0.096268
#FD = 21.62 T-atoms/1000 Angstroms^3

_cell_length_a           7.3019
_cell_length_b           7.3019
_cell_length_c           13.8788
_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 0.20790 0.48524 0.29877
O O_11_1 0.50000 0.00000 0.34161
O O_11_2 0.32691 0.31135 0.33435
O O_12_1 0.19897 0.44228 0.18307
Si Si2 0.12436 0.27690 0.11109
O O_22_1 -0.08878 0.23344 0.13045
O O_22_2 0.15213 0.33882 0.00000

_iza_sc_Energy_eV_TO2 = 0.096268

_iza_sc_FrameworkDensity = 21.621926

_iza_sc_avgTD10 = 495.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 33 46 58 66 77 89 98 109 121 130 141 153 
1 4 9 17 30 45 55 64 77 87 96 109 119 128 141 151

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.5.4.5.4.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.207896 0.485239 0.298769
EDGE 1 -0.207896 0.514761 0.298769
EDGE 1 0.514761 0.207896 0.298769
EDGE 1 0.124364 0.276902 0.111093
EDGE 1 0.485239 0.792104 0.298769
ATOM 2 4 0.124364 0.276902 0.111093
EDGE 2 -0.276902 0.124364 0.111093
EDGE 2 0.124364 0.276902 -0.111093
EDGE 2 0.207896 0.485239 0.298769
EDGE 2 0.276902 -0.124364 0.111093

#MMJT_TO_anneal_parms 20 7.301911491 13.878817642 0.207895719 0.485239133 0.298768734 0.124364191 0.276902482 0.111092755 0.341613201 0.326914321 0.311348735 0.334349770 0.198965869 0.442280694 0.183067329 -0.088783691 0.233437628 0.130447035 0.152131448 0.338815646 0.096268035
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 6 0
# 0 0 1
# 1 5 1
# 1 17 1

Viewer

83L_2_149

CIF file

CGD file