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164L_3_141514

Structure Data

Name

164L_3_141514

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

2.840

UC volume (Å³)

12673.937

avg. TD₁₀

Lattice Parameters

51.431

5.533

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_141514_1D_bgbmin.cif
# energy = 0.075283
#FD = 2.84 T-atoms/1000 Angstroms^3

_cell_length_a           51.4311
_cell_length_b           51.4311
_cell_length_c           5.5326
_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 0.38059 0.00022 0.25045
O O_11_1 0.39760 0.00000 1.00000
O O_11_2 0.39775 0.00000 0.50000
O O_12_1 0.37688 0.02980 0.25115
O O_13_1 0.34722 -0.02917 0.25162
Si Si2 0.34723 0.03345 0.25162
O O_23_1 0.34718 0.05123 0.49981
O O_23_2 0.34702 0.05002 -0.00042
O O_23_3 0.31778 0.00010 0.25302
Si Si3 0.34707 0.03326 0.74777

_iza_sc_Energy_eV_TO2 = 0.075283

_iza_sc_FrameworkDensity = 2.840457

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.380590 0.000216 0.250450
EDGE 1 0.380374 -0.000216 -0.250450
EDGE 1 0.380374 -0.000216 0.749550
EDGE 1 0.347234 0.033447 0.251623
EDGE 1 0.313812 -0.033255 0.252234
ATOM 2 4 0.347234 0.033447 0.251623
EDGE 2 0.347067 0.033255 0.747766
EDGE 2 0.347067 0.033255 -0.252234
EDGE 2 0.313812 -0.033255 0.252234
EDGE 2 0.380590 0.000216 0.250450
ATOM 3 4 0.347067 0.033255 0.747766
EDGE 3 0.380374 -0.000216 0.749550
EDGE 3 0.347234 0.033447 0.251623
EDGE 3 0.347234 0.033447 1.251623
EDGE 3 0.313787 -0.033447 0.748377

#MMJT_TO_anneal_parms 28 51.431060991 5.532643367 0.380590197 0.000216478 0.250450186 0.347233609 0.033446784 0.251622892 0.347067195 0.033255102 0.747765816 0.397604499 0.397746028 0.376880980 0.029800038 0.251148458 0.347224842 -0.029171259 0.251620776 0.347175688 0.051233921 0.499813424 0.347021574 0.050022338 -0.000420990 0.317784627 0.000103143 0.253024467 0.075282890
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 7
# 0 18 0
# 0 19 0
# 0 0 1
# 0 19 2
# 1 0 2
# 1 2 2
# 1 19 2

Viewer

164L_3_141514

CIF file

CGD file