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83L_2_500

Structure Data

Name

83L_2_500

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

15.126

UC volume (Å³)

1057.740

avg. TD₁₀

Lattice Parameters

13.862

5.504

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_83L_2_500_1D_bgbmin.cif
# energy = 0.090154
#FD = 15.13 T-atoms/1000 Angstroms^3

_cell_length_a           13.8624
_cell_length_b           13.8624
_cell_length_c           5.5043
_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 0.00178 0.33793 0.24991
O O_11_1 0.00468 0.27367 0.00000
O O_11_2 0.00451 0.27376 0.50000
O O_12_1 0.40083 0.09611 0.24983
O O_12_2 0.09370 0.40911 0.24994
Si Si2 0.49680 0.16193 0.24997
O O_22_1 0.49769 0.22641 0.00000
O O_22_2 0.49766 0.22609 0.50000

_iza_sc_Energy_eV_TO2 = 0.090154

_iza_sc_FrameworkDensity = 15.126491

_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 0.001778 0.337933 0.249907
EDGE 1 0.001778 0.337933 -0.249907
EDGE 1 0.001778 0.337933 0.750093
EDGE 1 -0.161928 0.496795 0.249974
EDGE 1 0.161928 0.503205 0.249974
ATOM 2 4 0.496795 0.161928 0.249974
EDGE 2 0.496795 0.161928 -0.249974
EDGE 2 0.496795 0.161928 0.750026
EDGE 2 0.337933 -0.001778 0.249907
EDGE 2 0.662067 0.001778 0.249907

#MMJT_TO_anneal_parms 22 13.862436468 5.504307057 0.001777850 0.337932645 0.249906654 0.496795464 0.161928428 0.249973566 0.004683863 0.273665458 0.004514629 0.273760956 0.400830465 0.096114441 0.249827534 0.093703148 0.409109808 0.249940849 0.497694846 0.226411062 0.497662705 0.226089559 0.090154367
# Graph Descriptor
# 83
# 2
# 0 0 
# 6
# 0 17 0
# 0 18 0
# 0 5 1
# 0 8 1
# 1 17 1
# 1 18 1

Viewer

83L_2_500

CIF file

CGD file