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83L_1_6

Structure Data

Name

83L_1_6

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

9.923

UC volume (Å³)

806.212

avg. TD₁₀

Lattice Parameters

12.102

5.505

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_1_6_1D_bgbmin.cif
# energy = 0.090278
#FD = 9.92 T-atoms/1000 Angstroms^3

_cell_length_a           12.1018
_cell_length_b           12.1018
_cell_length_c           5.5049
_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 0.12598 0.13639 0.25000
O O_11_1 0.15381 0.00610 0.25001
O O_11_2 0.17591 0.19045 0.00000
O O_11_3 0.17591 0.19045 0.50000

_iza_sc_Energy_eV_TO2 = 0.090278

_iza_sc_FrameworkDensity = 9.922975

_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

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.125985 0.136389 0.250003
EDGE 1 -0.136389 0.125985 0.250003
EDGE 1 0.125985 0.136389 -0.250003
EDGE 1 0.125985 0.136389 0.749997
EDGE 1 0.136389 -0.125985 0.250003

#MMJT_TO_anneal_parms 12 12.101831769 5.504854560 0.125984789 0.136389217 0.250002843 0.153808637 0.006098190 0.250005770 0.175914245 0.190445689 0.175914916 0.190448643 0.090277667
# Graph Descriptor
# 83
# 1
# 0 
# 3
# 0 5 0
# 0 17 0
# 0 18 0

Viewer

83L_1_6

CIF file

CGD file