Viewer

191L_3_649

Structure Data

Name

191L_3_649

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

3.183

UC volume (Å³)

15079.746

avg. TD₁₀

133

Lattice Parameters

27.472

23.071

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 5 8 10 12 15 16 17 20 24 28 32 32 32 36
VS T1	3.4.3.8_{2}.3.12_{4}
CS T2	1 4 6 8 10 12 12 16 20 20 22 28 32 32 34 36
VS T2	3.12_{4}.3.12_{4}.3.24
CS T3	1 4 6 8 9 12 16 16 16 20 24 28 31 32 32 36
VS T3	3.8_{2}.3.8_{2}.3.24

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_3_649_2D_bgbmin.cif
# energy = 0.384163
#FD = 3.18 T-atoms/1000 Angstroms^3

_cell_length_a           27.4724
_cell_length_b           27.4724
_cell_length_c           23.0712
_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 0.52266 0.14880 0.43651
O O_11_1 0.54019 0.16685 0.50000
O O_11_2 0.58296 0.16591 0.40240
O O_12_1 0.47633 0.08142 0.44241
O O_13_1 0.49153 0.18693 0.43862
Si Si2 0.43642 0.06546 0.50000
O O_22_1 0.38756 0.00000 0.50000
O O_23_1 0.40924 0.10735 0.50000
Si Si3 0.45525 0.17542 0.50000
O O_33_1 0.42318 0.21159 0.50000

_iza_sc_Energy_eV_TO2 = 0.384163

_iza_sc_FrameworkDensity = 3.183092

_iza_sc_avgTD10 = 131.750

loop_
_iza_sc_CoordinationSequence
1 4 5 8 10 12 15 16 17 20 24 28 32 32 32 36 
1 4 6 8 9 12 16 16 16 20 24 28 31 32 32 36 
1 4 6 8 10 12 12 16 20 20 22 28 32 32 34 36

loop_
_iza_sc_VertexSymbols
3.4.3.8_{2}.3.12_{4}
3.8_{2}.3.8_{2}.3.24
3.12_{4}.3.12_{4}.3.24

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.522662 0.148803 0.436514
EDGE 1 0.522662 0.148803 0.563486
EDGE 1 0.626141 0.148803 0.436514
EDGE 1 0.436415 0.065457 0.500000
EDGE 1 0.455249 0.175423 0.500000
ATOM 2 4 0.436415 0.065457 0.500000
EDGE 2 0.370958 -0.065457 0.500000
EDGE 2 0.455249 0.175423 0.500000
EDGE 2 0.522662 0.148803 0.436514
EDGE 2 0.522662 0.148803 0.563486
ATOM 3 4 0.455249 0.175423 0.500000
EDGE 3 0.455249 0.279826 0.500000
EDGE 3 0.522662 0.148803 0.436514
EDGE 3 0.436415 0.065457 0.500000
EDGE 3 0.522662 0.148803 0.563486

#MMJT_TO_anneal_parms 23 27.472359646 23.071160293 0.522662232 0.148802775 0.436514291 0.436415314 0.065457250 0.455249188 0.175423099 0.540189069 0.166851235 0.165911839 0.402400105 0.476331136 0.081418612 0.442414042 0.491533553 0.186934894 0.438621126 0.387556134 0.409239052 0.107352988 0.211592008 0.384163027
# Graph Descriptor
# 191
# 3
# 0 15 15 
# 7
# 0 34 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 12 1
# 1 0 2
# 2 24 2

Viewer

191L_3_649

CIF file

CGD file