Viewer

187L_1_2

Structure Data

Name

187L_1_2

Type Code

n/a

Spacegroup

187

P -6 m 2

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

19.271

UC volume (Å³)

622.695

avg. TD₁₀

109

Lattice Parameters

11.465

5.470

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_2_1D_bgbmin.cif
# energy = 0.061652
#FD = 19.27 T-atoms/1000 Angstroms^3

_cell_length_a           11.4647
_cell_length_b           11.4647
_cell_length_c           5.4704
_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 0.26888 0.26339 0.24994
O O_11_1 0.35749 0.32270 0.00000
O O_11_2 0.35739 0.32258 0.50000
O O_11_3 0.15079 0.30158 0.24995
O O_11_4 0.20137 0.10069 0.24983

_iza_sc_Energy_eV_TO2 = 0.061652

_iza_sc_FrameworkDensity = 19.271220

_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 0.268877 0.263391 0.249937
EDGE 1 0.268877 0.263391 -0.249937
EDGE 1 0.268877 0.263391 0.750063
EDGE 1 -0.005486 0.263391 0.249937
EDGE 1 0.268877 0.005486 0.249937

#MMJT_TO_anneal_parms 13 11.464655228 5.470404186 0.268876578 0.263390771 0.249936897 0.357494826 0.322701454 0.357391690 0.322576357 0.301581155 0.249945211 0.100686902 0.249828249 0.061651776
# Graph Descriptor
# 187
# 1
# 0 
# 4
# 0 7 0
# 0 8 0
# 0 23 0
# 0 25 0

Viewer

187L_1_2

CIF file

CGD file