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164L_3_352723

Structure Data

Name

164L_3_352723

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

2.964

UC volume (Å³)

8097.993

avg. TD₁₀

Lattice Parameters

40.954

5.575

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 5 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	3.4.3.8_{2}.3.8_{2}
CS T2	1 4 6 8 9 8 8 8 8 8 8 8 8 8 8 8
VS T2	3.8_{2}.3.8_{2}.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_164L_3_352723_1D_bgbmin.cif
# energy = 0.400536
#FD = 2.96 T-atoms/1000 Angstroms^3

_cell_length_a           40.9537
_cell_length_b           40.9537
_cell_length_c           5.5752
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48497 0.03901 0.45230
O O_11_1 0.44356 0.00000 0.50000
O O_11_2 0.51272 0.02544 0.36344
O O_12_1 0.50134 0.06519 0.68981
O O_13_1 0.49882 0.06720 0.21739
Si Si2 0.54662 0.09325 0.69943
O O_23_1 0.55950 0.11900 0.44792
O O_23_2 0.55818 0.11636 -0.04720
Si Si3 0.54595 0.09190 0.20233

_iza_sc_Energy_eV_TO2 = 0.400536

_iza_sc_FrameworkDensity = 2.963684

_iza_sc_avgTD10 = 75.000

loop_
_iza_sc_CoordinationSequence
1 4 5 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 6 8 9 8 8 8 8 8 8 8 8 8 8 8 
1 4 6 8 9 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
3.4.3.8_{2}.3.8_{2}
3.8_{2}.3.8_{2}.3.0
3.8_{2}.3.8_{2}.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.484972 0.039008 0.452299
EDGE 1 0.445964 -0.039008 0.547701
EDGE 1 0.554036 0.039008 0.452299
EDGE 1 0.546625 0.093250 0.699434
EDGE 1 0.545948 0.091896 0.202326
ATOM 2 4 0.546625 0.093250 0.699434
EDGE 2 0.545948 0.091896 0.202326
EDGE 2 0.545948 0.091896 1.202326
EDGE 2 0.484972 0.039008 0.452299
EDGE 2 0.554036 0.039008 0.452299
ATOM 3 4 0.545948 0.091896 0.202326
EDGE 3 0.484972 0.039008 0.452299
EDGE 3 0.546625 0.093250 0.699434
EDGE 3 0.546625 0.093250 -0.300566
EDGE 3 0.554036 0.039008 0.452299

#MMJT_TO_anneal_parms 22 40.953705110 5.575223173 0.484972215 0.039008388 0.452298919 0.093249785 0.699433681 0.091895579 0.202326013 0.443559337 0.025442646 0.363439941 0.501341366 0.065194000 0.689813384 0.498824582 0.067200979 0.217390037 0.119002907 0.447916400 0.116361912 -0.047201929 0.400535963
# Graph Descriptor
# 164
# 3
# 0 12 12 
# 6
# 0 19 0
# 0 45 0
# 0 0 1
# 0 0 2
# 1 0 2
# 1 1 2

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164L_3_352723

CIF file

CGD file