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81L_2_605

Structure Data

Name

81L_2_605

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

17.548

UC volume (Å³)

455.888

avg. TD₁₀

Lattice Parameters

12.796

2.784

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_81L_2_605_1D_bgbmin.cif
# energy = 0.114094
#FD = 17.55 T-atoms/1000 Angstroms^3

_cell_length_a           12.7959
_cell_length_b           12.7959
_cell_length_c           2.7843
_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 0.00375 0.32648 0.99596
O O_11_1 -0.00827 0.25927 1.49593
O O_12_1 0.11813 0.38083 0.99912
O O_12_2 0.08356 0.58286 0.99859
Si Si2 0.17341 0.49483 0.00154
O O_22_1 0.24075 0.50644 -0.49814

_iza_sc_Energy_eV_TO2 = 0.114094

_iza_sc_FrameworkDensity = 17.548344

_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 0.003749 0.326481 0.995959
EDGE 1 0.003749 0.326481 1.995959
EDGE 1 0.173413 0.494833 1.001538
EDGE 1 -0.173413 0.505167 1.001538
EDGE 1 0.003749 0.326481 -0.004041
ATOM 2 4 0.173413 0.494833 0.001538
EDGE 2 0.173413 0.494833 1.001538
EDGE 2 0.003749 0.326481 -0.004041
EDGE 2 -0.003749 0.673519 -0.004041
EDGE 2 0.173413 0.494833 -0.998462

#MMJT_TO_anneal_parms 20 12.795855792 2.784294559 0.003748541 0.326481047 0.995959166 0.173413364 0.494833487 0.001537748 -0.008267861 0.259271207 1.495930049 0.118134193 0.380831745 0.999122109 0.083561631 0.582861347 0.998590201 0.240750607 0.506435730 -0.498143224 0.114094010
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 1 0
# 0 1 1
# 0 7 1
# 1 1 1

Viewer

81L_2_605

CIF file

CGD file