xxx 
Array
(
    [0] => Array
        (
            [id] => 2003
            [topology] => 4<sup>4</sup>T63-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(12)(11)7]
            [space_group] => P2/n
            [pearson] => mP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T63-CA
            [sp_atoms] => 
            [caid] => 690
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.501
            [e_gap] => 
            [energy] => 0.298
            [bulk_mod] => 426.4
            [shear_mod] => 490.3
            [vicker_hard] => 92.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 2004
            [topology] => 4<sup>4</sup>T63-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(12)(11)7]
            [space_group] => P2/n
            [pearson] => mP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T63-CA
            [sp_atoms] => 
            [caid] => 690
            [nn] => 1
            [name] => 4<sup>4</sup>T63-CA
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2023_ActaCrystB_79
            [publ_year] => 2023
            [ref] => doi:&nbsp;<a href="http://doi.org/10.1107/S205252062300255X" target="_blank">10.1107/S205252062300255X</a>
        )

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

SACADA Database Code: 690

Topology: 44T63-CA

# of independent nodes (IN): 4
Transitivity: [4(12)(11)7]
Space Group: P2/n
Pearson: mP16
Coordination Number (CN): 4

Year: 2023

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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
44T63-CA (SACADA #690)3.5010.298426.4490.392.4SACADA¹
44T63-CAdoi: 10.1107/S205252062300255X 
Elasticity tensor (kBar)¹

11879.9235623.1155138.74360.0000-0.00004.8545
623.115510663.4349768.0346-0.0000-0.0000-127.2276
138.7436768.034612836.30260.00000.0000-56.5091
0.0000-0.00000.00004309.5821-105.6015-0.0000
-0.0000-0.00000.0000-105.60154607.8164-0.0000
4.8545-127.2276-56.5091-0.0000-0.00004513.5637

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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