Viewer

175L_3_51300

Structure Data

Name

175L_3_51300

Type Code

n/a

Spacegroup

175

P 6/m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

16.019

UC volume (Å³)

2247.354

avg. TD₁₀

261

Lattice Parameters

11.010

21.408

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 11 15 28 29 30 36 40 56 49 51 61 66 81
VS T1	3.3.4.6.0.0
CS T2	1 4 8 13 21 22 30 32 37 47 44 54 58 59 71 70
VS T2	3.6.4.4.0.0
CS T3	1 4 9 16 18 25 25 36 39 40 50 49 62 62 65 71
VS T3	3.4.6.6.0.0

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_175L_3_51300_2D_bgbmin.cif
# energy = 0.998967
#FD = 16.02 T-atoms/1000 Angstroms^3

_cell_length_a           11.0099
_cell_length_b           11.0099
_cell_length_c           21.4079
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51617 0.31579 0.16888
O O_11_1 0.54171 0.19772 0.13719
O O_12_1 0.51381 0.22474 0.23229
O O_12_2 0.32286 -0.04427 0.17132
Si Si2 0.36653 0.06255 0.23526
O O_23_1 0.25276 0.12155 0.25425
O O_23_2 0.39997 0.36088 0.29493
Si Si3 0.27614 0.21426 0.32136
O O_33_1 0.18363 0.27326 0.35907

_iza_sc_Energy_eV_TO2 = 0.998967

_iza_sc_FrameworkDensity = 16.018996

_iza_sc_avgTD10 = 259.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 18 25 25 36 39 40 50 49 62 62 65 71 
1 4 8 13 21 22 30 32 37 47 44 54 58 59 71 70 
1 4 7 11 15 28 29 30 36 40 56 49 51 61 66 81

loop_
_iza_sc_VertexSymbols
3.4.6.6.0.0
3.6.4.4.0.0
3.3.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.516167 0.315794 0.168881
EDGE 1 0.684206 0.200373 0.168881
EDGE 1 0.366532 0.062555 0.235256
EDGE 1 0.303977 0.366532 0.235256
EDGE 1 0.799627 0.483833 0.168881
ATOM 2 4 0.366532 0.062555 0.235256
EDGE 2 0.276145 0.214258 0.321363
EDGE 2 0.214258 -0.061887 0.321363
EDGE 2 0.516167 0.315794 0.168881
EDGE 2 0.315794 -0.200373 0.168881
ATOM 3 4 0.276145 0.214258 0.321363
EDGE 3 0.214258 -0.061887 0.321363
EDGE 3 0.366532 0.062555 0.235256
EDGE 3 0.303977 0.366532 0.235256
EDGE 3 0.061887 0.276145 0.321363

#MMJT_TO_anneal_parms 29 11.009851071 21.407881880 0.516166863 0.315793661 0.168880649 0.366532141 0.062554892 0.235256036 0.276144539 0.214257713 0.321363193 0.541713237 0.197722305 0.137194107 0.513808995 0.224735176 0.232286767 0.322863807 -0.044266568 0.171318478 0.252756332 0.121553557 0.254249526 0.399966079 0.360876599 0.294929644 0.183631623 0.273257880 0.359073227 0.998966895
# Graph Descriptor
# 175
# 3
# 0 0 0 
# 6
# 0 2 0
# 0 0 1
# 0 9 1
# 1 0 2
# 1 8 2
# 2 8 2

Viewer

175L_3_51300

CIF file

CGD file