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164L_3_345592

Structure Data

Name

164L_3_345592

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.463

UC volume (Å³)

16400.778

avg. TD₁₀

Lattice Parameters

58.483

5.537

90.000

120.000

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_164L_3_345592_1D_bgbmin.cif
# energy = 0.103464
#FD = 1.46 T-atoms/1000 Angstroms^3

_cell_length_a           58.4830
_cell_length_b           58.4830
_cell_length_c           5.5370
_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 0.46162 0.00001 0.25043
O O_11_1 0.44653 0.00000 1.00000
O O_11_2 0.44641 0.00000 0.50000
O O_12_1 0.49038 0.02582 0.25102
O O_13_1 0.49036 0.02602 0.74875
Si Si2 0.52213 0.04426 0.25123
O O_23_1 0.53120 0.06240 0.49981
O O_23_2 0.53067 0.06134 -0.00030
Si Si3 0.52213 0.04426 0.74829

_iza_sc_Energy_eV_TO2 = 0.103464

_iza_sc_FrameworkDensity = 1.463357

_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 
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
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.461615 0.000013 0.250429
EDGE 1 0.461602 -0.000013 -0.250429
EDGE 1 0.461602 -0.000013 0.749571
EDGE 1 0.522132 0.044265 0.251227
EDGE 1 0.477870 -0.044259 0.251705
ATOM 2 4 0.522132 0.044265 0.251227
EDGE 2 0.522130 0.044259 0.748295
EDGE 2 0.522130 0.044259 -0.251705
EDGE 2 0.461615 0.000013 0.250429
EDGE 2 0.538398 0.000013 0.250429
ATOM 3 4 0.522130 0.044259 0.748295
EDGE 3 0.461602 -0.000013 0.749571
EDGE 3 0.522132 0.044265 0.251227
EDGE 3 0.522132 0.044265 1.251227
EDGE 3 0.538385 -0.000013 0.749571

#MMJT_TO_anneal_parms 21 58.482984177 5.536958093 0.461615002 0.000013101 0.250429253 0.044264710 0.251227241 0.044259304 0.748294855 0.446532331 0.446412508 0.490384626 0.025819472 0.251017762 0.490362766 0.026024912 0.748748024 0.062397312 0.499808519 0.061343142 -0.000304123 0.103464345
# Graph Descriptor
# 164
# 3
# 0 12 12 
# 6
# 0 18 0
# 0 19 0
# 0 0 1
# 0 19 2
# 1 0 2
# 1 2 2

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164L_3_345592

CIF file

CGD file