xxx 
Array
(
    [0] => Array
        (
            [id] => 1074
            [topology] => ajk9
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6964]
            [space_group] => P4132
            [pearson] => cP100
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk9
            [sp_atoms] => 
            [caid] => 255
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.532
            [e_gap] => 
            [energy] => 1.264
            [bulk_mod] => 227.9
            [shear_mod] => 166.8
            [vicker_hard] => 20.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1075
            [topology] => ajk9
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6964]
            [space_group] => P4132
            [pearson] => cP100
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk9
            [sp_atoms] => 
            [caid] => 255
            [nn] => 1
            [name] => Clathrate IX
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

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

SACADA Database Code: 255

Topology: ajk9

# of independent nodes (IN): 6
Transitivity: [6964]
Space Group: P4132
Pearson: cP100
Coordination Number (CN): 4

Year: 2011

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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
ajk9 (SACADA #255)2.5321.264227.9166.820.5SACADA¹
Clathrate IXdoi: 10.1021/ic102178d 
Elasticity tensor (kBar)¹

4338.40541248.64421248.64420.00000.0000-0.0000
1248.64424338.40541248.6442-0.0000-0.00000.0000
1248.64421248.64424338.4054-0.0000-0.0000-0.0000
0.00000.0000-0.00001755.86470.00000.0000
0.0000-0.0000-0.00000.00001755.8647-0.0000
-0.00000.0000-0.00000.0000-0.00001755.8647

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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