Viewer

191_6_511316s Dupes Run TOTOPOL

Structure Data

Name

191_6_511316s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

0.000

UC volume (Å³)

5427.319

avg. TD₁₀

Lattice Parameters

27.129

8.515

90.000

120.000

Topological Data

CS and VS

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 1.006

data_191_6_511316s_bgbmin.cif
# energy = 0.813951
#FD = 19.90 T-atoms/1000 Angstroms^3

_cell_length_a           27.1286
_cell_length_b           27.1286
_cell_length_c           8.5153
_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 0.34972 0.06215 0.16753
O O_11_1 0.37263 0.05273 0.00000
O O_12_1 0.39342 0.07623 0.32028
O O_14_1 0.28433 0.05673 0.15666
O O_15_1 0.37350 0.12064 0.16312
Si Si2 0.46655 0.12716 0.33051
O O_22_1 0.49381 0.11821 0.50000
O O_23_1 0.48653 0.19245 0.33868
O O_26_1 0.50092 0.14790 0.15276
Si Si3 0.56046 0.22981 0.32414
O O_33_1 0.57532 0.24180 0.50000
O O_33_2 0.60099 0.20199 0.27265
O O_33_3 0.58446 0.29223 0.24818
Si Si4 0.25029 0.06137 0.00000
O O_44_1 0.18887 0.00000 0.00000
O O_44_2 0.24254 0.12127 0.00000
Si Si5 0.39001 0.15026 0.00000
O O_55_1 0.35282 0.17641 0.00000
O O_56_1 0.44867 0.17929 0.00000
Si Si6 0.50439 0.18859 0.00000
O O_66_1 0.52623 0.26312 0.00000

_iza_sc_Energy_eV_TO_sc_TD10 = 708.667