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Array
(
    [0] => Array
        (
            [id] => 1324
            [topology] => ajk7
            [link_rcsr] => 
            [in_col] => 25
            [transitivity] => [(25)(38)(26)9]
            [space_group] => P63/mmc
            [pearson] => hP272
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => ajk7
            [sp_atoms] => 
            [caid] => 352
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.063
            [e_gap] => 
            [energy] => 0.673
            [bulk_mod] => 370.5
            [shear_mod] => 415.1
            [vicker_hard] => 77.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1325
            [topology] => ajk7
            [link_rcsr] => 
            [in_col] => 25
            [transitivity] => [(25)(38)(26)9]
            [space_group] => P63/mmc
            [pearson] => hP272
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => ajk7
            [sp_atoms] => 
            [caid] => 352
            [nn] => 1
            [name] => Clathrate II-8H
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013CPC_FInland
            [publ_year] => 2013
            [ref] => 
        )

)
General information SACADA Check your allotrope Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 

SACADA Database Code: 352

Topology: ajk7

# of independent nodes (IN): 25
Transitivity: [(25)(38)(26)9]
Space Group: P63/mmc
Pearson: hP272
Coordination Number (CN): 4

Year: 2013

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Style:  Wireframe   Capped sticks   Spacefill   Ball&Sticks
Labels:  No Labels   All Atoms
Translations:  {1x1x1}   {2x2x2}  {3x3x3}
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Data

Name

Pressure, GPa

Density, g/cm³

Gap, eV

Relative energy, eV/atom

Bulk, GPa

Shear, GPa

Vickers, GPa

Refs
ajk7 (SACADA #352)3.0630.673370.5415.177.8SACADA¹
Clathrate II-8Hdoi: 10.1002/cphc.201300133 
Elasticity tensor (kBar)¹

9231.4654954.6410909.5716-0.00000.0000-0.0000
954.64109231.4654909.5716-0.00000.00000.0000
909.5716909.57169332.1875-0.0000-0.0000-0.0000
0.0000-0.0000-0.00004138.41220.0000-0.0000
0.0000-0.0000-0.00000.00004137.6189-0.0000
-0.00000.0000-0.0000-0.00000.00004137.6189

¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy and properties of carbon allotropes.

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© 2016 – 2025 SCTMS  Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 
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