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191L_1_4

Structure Data

Name

191L_1_4

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

7.547

UC volume (Å³)

3180.001

avg. TD₁₀

243

Lattice Parameters

14.049

18.605

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 21 27 32 36 40 45 51 56 60 64 69
VS T1	4.4.4.6.4.12

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_191L_1_4_2D_bgbmin.cif
# energy = 0.012341
#FD = 7.55 T-atoms/1000 Angstroms^3

_cell_length_a           14.0485
_cell_length_b           14.0485
_cell_length_c           18.6053
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45409 0.12133 0.08681
O O_11_1 0.45518 0.12427 0.00000
O O_11_2 0.57378 0.14756 0.11570
O O_11_3 0.42661 0.21331 0.11715
O O_11_4 0.36132 0.00000 0.11385

_iza_sc_Energy_eV_TO2 = 0.012341

_iza_sc_FrameworkDensity = 7.547153

_iza_sc_avgTD10 = 242.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 21 27 32 36 40 45 51 56 60 64 69

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.12

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.454094 0.121334 0.086810
EDGE 1 0.454094 0.121334 -0.086810
EDGE 1 0.667240 0.121334 0.086810
EDGE 1 0.454094 0.332760 0.086810
EDGE 1 0.332760 -0.121334 0.086810

#MMJT_TO_anneal_parms 13 14.048521331 18.605281189 0.454094476 0.121334476 0.086810298 0.455182389 0.124270208 0.147560921 0.115697584 0.213305792 0.117148271 0.361318883 0.113849300 0.012341236
# Graph Descriptor
# 191
# 1
# 0 
# 4
# 0 33 0
# 0 46 0
# 0 47 0
# 0 49 0

Viewer

191L_1_4

CIF file

CGD file