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81L_2_4345

Structure Data

Name

81L_2_4345

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

9.641

UC volume (Å³)

829.803

avg. TD₁₀

220

Lattice Parameters

7.496

14.768

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_4345_2D_bgbmin.cif
# energy = 0.736192
#FD = 9.64 T-atoms/1000 Angstroms^3

_cell_length_a           7.4960
_cell_length_b           7.4960
_cell_length_c           14.7678
_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 0.09000 0.16310 0.43137
O O_11_1 0.00000 0.00000 0.36735
O O_11_2 0.22605 0.04255 0.48935
O O_12_1 0.16358 0.36061 0.38904
Si Si2 0.50000 0.32752 0.57841
O O_22_1 0.50000 0.50000 0.64520
O O_22_2 0.38663 0.33981 0.48717

_iza_sc_Energy_eV_TO2 = 0.736192

_iza_sc_FrameworkDensity = 9.640932

_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 0.089999 0.163097 0.431368
EDGE 1 -0.089999 -0.163097 0.431368
EDGE 1 0.163097 -0.089999 0.568632
EDGE 1 0.327518 0.500004 0.421591
EDGE 1 -0.163097 0.089999 0.568632
ATOM 2 4 0.499996 0.327518 0.578409
EDGE 2 0.500004 0.672482 0.578409
EDGE 2 0.327518 0.500004 0.421591
EDGE 2 0.836903 0.089999 0.568632
EDGE 2 0.672482 0.499996 0.421591

#MMJT_TO_anneal_parms 19 7.495958557 14.767826994 0.089998976 0.163096838 0.431368334 0.499996257 0.327518140 0.578408946 0.367351917 0.226052845 0.042548356 0.489346631 0.163578363 0.360614988 0.389040519 0.645204096 0.386626597 0.339810072 0.487165036 0.736191833
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 16 0
# 0 19 1
# 1 12 1
# 1 19 1

Viewer

81L_2_4345

CIF file

CGD file