Viewer

85L_2_9232

Structure Data

Name

85L_2_9232

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

11.768

UC volume (Å³)

1359.640

avg. TD₁₀

Lattice Parameters

15.624

5.570

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	4.4.4.4.4.0

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_85L_2_9232_1D_bgbmin.cif
# energy = 0.117750
#FD = 11.77 T-atoms/1000 Angstroms^3

_cell_length_a           15.6240
_cell_length_b           15.6240
_cell_length_c           5.5698
_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 0.14387 0.49993 0.17704
O O_11_1 0.08414 0.41579 0.17713
O O_12_1 0.30026 0.00000 0.07298
O O_12_2 0.19982 0.49997 0.42697
Si Si2 0.49992 0.14388 0.32302
O O_22_1 0.41581 0.08411 0.32300

_iza_sc_Energy_eV_TO2 = 0.117750

_iza_sc_FrameworkDensity = 11.767765

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 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
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.143867 0.499932 0.177040
EDGE 1 0.000068 0.643867 0.177040
EDGE 1 0.143885 0.500076 -0.323024
EDGE 1 0.143885 0.500076 0.676976
EDGE 1 -0.000068 0.356133 0.177040
ATOM 2 4 0.499924 0.143885 0.323024
EDGE 2 0.356115 -0.000076 0.323024
EDGE 2 0.500068 0.143867 -0.177040
EDGE 2 0.500068 0.143867 0.822960
EDGE 2 0.643885 0.000076 0.323024

#MMJT_TO_anneal_parms 20 15.624040875 5.569795438 0.143867476 0.499931502 0.177039915 0.499924302 0.143884711 0.323024385 0.084139602 0.415793768 0.177128201 0.300258354 0.000001026 0.072976904 0.199816213 0.499969003 0.426967612 0.415806640 0.084112197 0.323004428 0.117750294
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 5 0
# 0 21 1
# 0 22 1
# 1 6 1

Viewer

85L_2_9232

CIF file

CGD file