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189L_2_86

Structure Data

Name

189L_2_86

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

9.670

UC volume (Å³)

1654.600

avg. TD₁₀

303

Lattice Parameters

10.485

17.378

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_189L_2_86_2D_bgbmin.cif
# energy = 0.009792
#FD = 9.67 T-atoms/1000 Angstroms^3

_cell_length_a           10.4854
_cell_length_b           10.4854
_cell_length_c           17.3777
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33341 0.16673 0.09296
O O_11_1 0.33355 0.16687 0.00000
O O_11_2 0.27054 0.27054 0.12407
O O_11_3 0.22952 0.00000 0.12398
O O_12_1 0.50004 0.22948 0.12411
Si Si2 0.66667 0.33333 0.09298
O O_22_1 0.66667 0.33333 0.00000

_iza_sc_Energy_eV_TO2 = 0.009792

_iza_sc_FrameworkDensity = 9.669972

_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 0.333409 0.166727 0.092962
EDGE 1 0.333409 0.166727 -0.092962
EDGE 1 0.166727 0.333409 0.092962
EDGE 1 0.166682 -0.166727 0.092962
EDGE 1 0.666667 0.333333 0.092980
ATOM 2 4 0.666667 0.333333 0.092980
EDGE 2 0.666667 0.333333 -0.092980
EDGE 2 0.333409 0.166727 0.092962
EDGE 2 0.833273 0.166682 0.092962
EDGE 2 0.833318 0.666591 0.092962

#MMJT_TO_anneal_parms 15 10.485428555 17.377678840 0.333409404 0.166727043 0.092962153 0.092979964 0.333547906 0.166868650 0.270538492 0.124065101 0.229515197 0.123977751 0.500039304 0.229480796 0.124112358 0.009791683
# Graph Descriptor
# 189
# 2
# 0 2 
# 5
# 0 5 0
# 0 25 0
# 0 26 0
# 0 0 1
# 1 5 1

Viewer

189L_2_86

CIF file

CGD file