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175L_2_1870

Structure Data

Name

175L_2_1870

Type Code

n/a

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

9.946

UC volume (Å³)

1608.769

avg. TD₁₀

303

Lattice Parameters

10.486

16.894

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_175L_2_1870_2D_bgbmin.cif
# energy = 0.010172
#FD = 9.95 T-atoms/1000 Angstroms^3

_cell_length_a           10.4861
_cell_length_b           10.4861
_cell_length_c           16.8941
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33453 0.18980 0.09568
O O_11_1 0.26257 0.02257 0.12830
O O_11_2 0.33294 0.18894 0.00000
O O_12_1 0.50278 0.28525 0.12716
Si Si2 0.66667 0.33333 0.09545
O O_22_1 0.66667 0.33333 0.00000

_iza_sc_Energy_eV_TO2 = 0.010172

_iza_sc_FrameworkDensity = 9.945556

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.334532 0.189801 0.095678
EDGE 1 0.189801 -0.144731 0.095678
EDGE 1 0.334532 0.189801 -0.095678
EDGE 1 0.666667 0.333333 0.095449
EDGE 1 0.144731 0.334532 0.095678
ATOM 2 4 0.666667 0.333333 0.095449
EDGE 2 0.666667 0.333333 -0.095449
EDGE 2 0.334532 0.189801 0.095678
EDGE 2 0.810199 0.144731 0.095678
EDGE 2 0.855269 0.665468 0.095678

#MMJT_TO_anneal_parms 14 10.486056729 16.894131702 0.334531650 0.189800742 0.095678473 0.095449034 0.262566001 0.022569289 0.128298762 0.332944678 0.188944094 0.502779747 0.285251082 0.127158718 0.010171632
# Graph Descriptor
# 175
# 2
# 0 2 
# 4
# 0 8 0
# 0 20 0
# 0 0 1
# 1 20 1

Viewer

175L_2_1870

CIF file

CGD file