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191L_1_7

Structure Data

Name

191L_1_7

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.942

UC volume (Å³)

3089.611

avg. TD₁₀

Lattice Parameters

35.776

2.787

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_1_7_1D_bgbmin.cif
# energy = 0.098038
#FD = 1.94 T-atoms/1000 Angstroms^3

_cell_length_a           35.7756
_cell_length_b           35.7756
_cell_length_c           2.7874
_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 0.63896 0.27792 0.50000
O O_11_1 0.61787 0.30893 0.50000
O O_11_2 0.62491 0.24982 0.00000

_iza_sc_Energy_eV_TO2 = 0.098038

_iza_sc_FrameworkDensity = 1.942001

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.638961 0.277923 0.500000
EDGE 1 0.722077 0.361039 0.500000
EDGE 1 0.638961 0.277923 -0.500000
EDGE 1 0.638961 0.361039 0.500000
EDGE 1 0.638961 0.277923 1.500000

#MMJT_TO_anneal_parms 5 35.775637677 2.787381134 0.277922667 0.308933545 0.249821269 0.098038391
# Graph Descriptor
# 191
# 1
# 7 
# 2
# 0 2 0
# 0 21 0

Viewer

191L_1_7

CIF file

CGD file