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81L_2_8300

Structure Data

Name

81L_2_8300

Type Code

cpj

Spacegroup

P -4

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

4.099

UC volume (Å³)

1951.733

avg. TD₁₀

236

Lattice Parameters

7.886

31.384

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 18 21 25 30 35 37 44 47 49 58 59 63
VS T1	3.3.4.6.0.0
CS T2	1 4 9 13 16 22 26 29 35 38 42 48 51 55 60 64
VS T2	3.4.6.6.0.0

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_8300_2D_bgbmin.cif
# energy = 0.435836
#FD = 4.10 T-atoms/1000 Angstroms^3

_cell_length_a           7.8860
_cell_length_b           7.8860
_cell_length_c           31.3839
_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 0.22058 0.01333 0.01438
O O_11_1 0.08831 -0.13711 0.03041
O O_12_1 0.27703 0.18972 0.04339
O O_12_2 0.11141 0.37819 -0.00973
Si Si2 0.29809 0.36094 0.00935
O O_22_1 0.32810 0.55393 0.02753

_iza_sc_Energy_eV_TO2 = 0.435836

_iza_sc_FrameworkDensity = 4.098883

_iza_sc_avgTD10 = 235.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 18 21 25 30 35 37 44 47 49 58 59 63 
1 4 9 13 16 22 26 29 35 38 42 48 51 55 60 64

loop_
_iza_sc_VertexSymbols
3.3.4.6.0.0
3.4.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.220583 0.013329 0.014382
EDGE 1 0.013329 -0.220583 -0.014382
EDGE 1 0.298091 0.360938 0.009346
EDGE 1 0.360938 -0.298091 -0.009346
EDGE 1 -0.013329 0.220583 -0.014382
ATOM 2 4 0.298091 0.360938 0.009346
EDGE 2 0.360938 0.701909 -0.009346
EDGE 2 0.220583 0.013329 0.014382
EDGE 2 -0.013329 0.220583 -0.014382
EDGE 2 0.639062 0.298091 -0.009346

#MMJT_TO_anneal_parms 20 7.886034705 31.383912097 0.220582850 0.013328644 0.014382204 0.298090997 0.360937969 0.009346443 0.088312404 -0.137107959 0.030409296 0.277031453 0.189724214 0.043393046 0.111407253 0.378188715 -0.009733892 0.328100261 0.553928298 0.027534149 0.435835666
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 15 0
# 0 0 1
# 0 15 1
# 1 18 1

Viewer

81L_2_8300

CIF file

CGD file