Viewer

187L_1_1

Structure Data

Name

187L_1_1

Type Code

n/a

Spacegroup

187

P -6 m 2

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

14.564

UC volume (Å³)

823.933

avg. TD₁₀

109

Lattice Parameters

13.187

5.471

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_187L_1_1_1D_bgbmin.cif
# energy = 0.061646
#FD = 14.56 T-atoms/1000 Angstroms^3

_cell_length_a           13.1868
_cell_length_b           13.1868
_cell_length_c           5.4712
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 m 2'
_symmetry_Int_Tables_number 187

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33809 0.43772 0.24993
O O_11_1 0.36360 0.38619 0.00000
O O_11_2 0.36363 0.38629 0.50000
O O_11_3 0.42082 0.57918 0.24987
O O_11_4 0.20220 0.40440 0.24999

_iza_sc_Energy_eV_TO2 = 0.061646

_iza_sc_FrameworkDensity = 14.564304

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.338091 0.437725 0.249930
EDGE 1 0.338091 0.437725 -0.249930
EDGE 1 0.338091 0.437725 0.750070
EDGE 1 0.562275 0.661909 0.249930
EDGE 1 0.099633 0.437725 0.249930

#MMJT_TO_anneal_parms 13 13.186770955 5.471217024 0.338091316 0.437724806 0.249929962 0.363604475 0.386191587 0.363628454 0.386289192 0.579177847 0.249868284 0.404397130 0.249988156 0.061646170
# Graph Descriptor
# 187
# 1
# 0 
# 4
# 0 7 0
# 0 8 0
# 0 22 0
# 0 23 0

Viewer

187L_1_1

CIF file

CGD file