Viewer

81L_2_7615

Structure Data

Name

81L_2_7615

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

14.692

UC volume (Å³)

544.507

avg. TD₁₀

220

Lattice Parameters

7.823

8.898

90.000

Topological Data

CS and VS

CS T1	1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.8.3.8.3.0

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_81L_2_7615_2D_bgbmin.cif
# energy = 0.120083
#FD = 14.69 T-atoms/1000 Angstroms^3

_cell_length_a           7.8229
_cell_length_b           7.8229
_cell_length_c           8.8975
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12310 0.37685 0.38807
O O_11_1 0.50000 0.00000 0.71517
O O_12_1 0.25001 0.25001 0.29214
O O_12_2 0.23257 0.49999 0.49995
O O_12_3 0.26738 0.00003 0.50004
Si Si2 0.37686 0.12315 0.38814
O O_22_1 0.00000 0.50000 0.71508

_iza_sc_Energy_eV_TO2 = 0.120083

_iza_sc_FrameworkDensity = 14.692302

_iza_sc_avgTD10 = 219.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.8.3.8.3.0
3.8.3.8.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.123104 0.376848 0.388075
EDGE 1 -0.123104 0.623152 0.388075
EDGE 1 0.376856 0.123148 0.388136
EDGE 1 0.123148 0.623144 0.611864
EDGE 1 -0.123148 0.376856 0.611864
ATOM 2 4 0.376856 0.123148 0.388136
EDGE 2 0.623144 -0.123148 0.388136
EDGE 2 0.123104 0.376848 0.388075
EDGE 2 0.623152 0.123104 0.611925
EDGE 2 0.376848 -0.123104 0.611925

#MMJT_TO_anneal_parms 19 7.822860874 8.897518847 0.123103788 0.376847965 0.388074583 0.376856312 0.123147888 0.388136336 0.715172444 0.250007868 0.250014266 0.292143635 0.232565454 0.499985778 0.499954060 0.267376137 0.000026769 0.500040369 0.715084379 0.120083023
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 6 0
# 0 0 1
# 0 19 1
# 0 22 1
# 1 9 1

Viewer

81L_2_7615

CIF file

CGD file