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164L_2_150

Structure Data

Name

164L_2_150

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

2.747

UC volume (Å³)

8737.973

avg. TD₁₀

Lattice Parameters

60.890

2.721

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.5_{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_2_150_1D_bgbmin.cif
# energy = 0.404181
#FD = 2.75 T-atoms/1000 Angstroms^3

_cell_length_a           60.8897
_cell_length_b           60.8897
_cell_length_c           2.7214
_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 0.41042 0.02963 0.33055
O O_11_1 0.42763 0.03904 0.83029
O O_11_2 0.39424 0.00000 0.50000
O O_12_1 0.39148 0.04007 1.16695
Si Si2 0.36222 0.03067 0.99997
O O_22_1 0.35588 0.04126 0.49623
O O_22_2 0.34602 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.404181

_iza_sc_FrameworkDensity = 2.746585

_iza_sc_avgTD10 = 77.000

loop_
_iza_sc_CoordinationSequence
1 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.5_{3}.0
4.4.4.4.5_{3}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.410422 0.029633 0.330554
EDGE 1 0.410422 0.029633 1.330554
EDGE 1 0.380789 -0.029633 0.669446
EDGE 1 0.362222 0.030669 -0.000026
EDGE 1 0.410422 0.029633 -0.669446
ATOM 2 4 0.362222 0.030669 0.999974
EDGE 2 0.362222 0.030669 1.999974
EDGE 2 0.331553 -0.030669 1.000026
EDGE 2 0.410422 0.029633 1.330554
EDGE 2 0.362222 0.030669 -0.000026

#MMJT_TO_anneal_parms 19 60.889701081 2.721446982 0.410421643 0.029633031 0.330554105 0.362221822 0.030668644 0.999974214 0.427625750 0.039035022 0.830285986 0.394237411 0.391483498 0.040070427 1.166949731 0.355878903 0.041264544 0.496230622 0.346022499 0.404181158
# Graph Descriptor
# 164
# 2
# 0 0 
# 5
# 0 1 0
# 0 19 0
# 0 2 1
# 1 1 1
# 1 20 1

Viewer

164L_2_150

CIF file

CGD file