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191L_2_124

Structure Data

Name

191L_2_124

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.495

UC volume (Å³)

16055.925

avg. TD₁₀

Lattice Parameters

81.771

2.773

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_191L_2_124_1D_bgbmin.cif
# energy = 0.095627
#FD = 1.49 T-atoms/1000 Angstroms^3

_cell_length_a           81.7713
_cell_length_b           81.7713
_cell_length_c           2.7727
_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 0.48043 0.22166 0.50000
O O_11_1 0.48849 0.24425 0.50000
O O_11_2 0.48727 0.21615 0.00000
O O_12_1 0.45770 0.21116 0.50000
Si Si2 0.43498 0.19894 0.50000
O O_22_1 0.42687 0.21344 0.50000
O O_22_2 0.42817 0.18659 0.00000

_iza_sc_Energy_eV_TO2 = 0.095627

_iza_sc_FrameworkDensity = 1.494756

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.480430 0.221658 0.500000
EDGE 1 0.480430 0.258773 0.500000
EDGE 1 0.480430 0.221658 -0.500000
EDGE 1 0.434981 0.198945 0.500000
EDGE 1 0.480430 0.221658 1.500000
ATOM 2 4 0.434981 0.198945 0.500000
EDGE 2 0.434981 0.236036 0.500000
EDGE 2 0.434981 0.198945 -0.500000
EDGE 2 0.480430 0.221658 0.500000
EDGE 2 0.434981 0.198945 1.500000

#MMJT_TO_anneal_parms 14 81.771292279 2.772735594 0.480430410 0.221657615 0.434980593 0.198944900 0.244245429 0.487269276 0.216153165 0.457702158 0.211163445 0.213436462 0.428173983 0.186585195 0.095627376
# Graph Descriptor
# 191
# 2
# 15 15 
# 5
# 0 24 0
# 0 33 0
# 0 0 1
# 1 24 1
# 1 33 1

Viewer

191L_2_124

CIF file

CGD file