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183L_1_1

Structure Data

Name

183L_1_1

Type Code

n/a

Spacegroup

183

P 6 m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

14.932

UC volume (Å³)

803.668

avg. TD₁₀

109

Lattice Parameters

18.295

2.772

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_183L_1_1_1D_bgbmin.cif
# energy = 0.091511
#FD = 14.93 T-atoms/1000 Angstroms^3

_cell_length_a           18.2952
_cell_length_b           18.2952
_cell_length_c           2.7725
_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'
_symmetry_Int_Tables_number 183

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50156 0.16470 0.00000
O O_11_1 0.46513 0.11042 0.50003
O O_11_2 0.60356 0.20712 -0.00003
O O_11_3 0.47809 0.23905 -0.00017

_iza_sc_Energy_eV_TO2 = 0.091511

_iza_sc_FrameworkDensity = 14.931691

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.501558 0.164697 0.000000
EDGE 1 0.501558 0.164697 1.000000
EDGE 1 0.663139 0.164697 0.000000
EDGE 1 0.501558 0.336861 0.000000
EDGE 1 0.501558 0.164697 -1.000000

#MMJT_TO_anneal_parms 11 18.295211642 2.772469355 0.501558022 0.164696933 0.465128397 0.110424297 0.500029943 0.207122046 -0.000033624 0.239047499 -0.000172317 0.091511012
# Graph Descriptor
# 183
# 1
# 0 
# 3
# 0 1 0
# 0 36 0
# 0 39 0

Viewer

183L_1_1

CIF file

CGD file