Viewer

85L_2_8316

Structure Data

Name

85L_2_8316

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

13.756

UC volume (Å³)

1163.152

avg. TD₁₀

293

Lattice Parameters

8.967

14.464

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 22 26 32 38 42 48 54 58 64 70 74 80
VS T1	4.6_{2}.4.6_{2}.4.8_{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_85L_2_8316_2D_bgbmin.cif
# energy = 0.234905
#FD = 13.76 T-atoms/1000 Angstroms^3

_cell_length_a           8.9674
_cell_length_b           8.9674
_cell_length_c           14.4645
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22742 0.45569 0.10874
O O_11_1 0.11264 0.32847 0.14952
O O_12_1 0.39858 0.39845 0.13596
O O_12_2 0.28094 0.00005 -0.00016
Si Si2 0.45568 0.22738 0.10843
O O_22_1 0.32851 0.11256 0.14921

_iza_sc_Energy_eV_TO2 = 0.234905

_iza_sc_FrameworkDensity = 13.755629

_iza_sc_avgTD10 = 292.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 22 26 32 38 42 48 54 58 64 70 74 80 
1 4 9 16 22 26 32 38 42 48 54 58 64 70 74 80

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.8_{2}
4.6_{2}.4.6_{2}.4.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.227419 0.455688 0.108742
EDGE 1 0.044312 0.727419 0.108742
EDGE 1 0.455683 0.227381 0.108427
EDGE 1 0.227381 0.544317 -0.108427
EDGE 1 -0.044312 0.272581 0.108742
ATOM 2 4 0.455683 0.227381 0.108427
EDGE 2 0.272619 -0.044317 0.108427
EDGE 2 0.227419 0.455688 0.108742
EDGE 2 0.544312 0.227419 -0.108742
EDGE 2 0.727381 0.044317 0.108427

#MMJT_TO_anneal_parms 20 8.967418934 14.464539597 0.227418996 0.455687754 0.108742334 0.455682531 0.227381251 0.108427363 0.112641409 0.328473734 0.149521864 0.398584114 0.398450637 0.135956359 0.280939863 0.000053298 -0.000160302 0.328510797 0.112558370 0.149208312 0.234904773
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 5 0
# 0 0 1
# 0 21 1
# 1 6 1

Viewer

85L_2_8316

CIF file

CGD file