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Array
(
    [0] => Array
        (
            [id] => 1639
            [topology] => 4<sup>6</sup>T46
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)(11)5]
            [space_group] => Cc
            [pearson] => mS24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T46
            [sp_atoms] => 
            [caid] => 508
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.306
            [e_gap] => 
            [energy] => 1.273
            [bulk_mod] => 337.9
            [shear_mod] => 337.5
            [vicker_hard] => 60.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1640
            [topology] => 4<sup>6</sup>T46
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)(11)5]
            [space_group] => Cc
            [pearson] => mS24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T46
            [sp_atoms] => 
            [caid] => 508
            [nn] => 1
            [name] => G221
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

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

SACADA Database Code: 508

Topology: 46T46

# of independent nodes (IN): 6
Transitivity: [6(12)(11)5]
Space Group: Cc
Pearson: mS24
Coordination Number (CN): 4

Year: 2017

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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
46T46 (SACADA #508)3.3061.273337.9337.560.5SACADA¹
G221doi: 10.1002/cphc.201700151 
Elasticity tensor (kBar)¹

8440.52151415.8761730.4668-0.0001-0.0000-300.9030
1415.87618368.2808968.7003-0.0001-0.0001330.0092
730.4668968.70037478.1478-0.0000-0.0001-242.9324
-0.0001-0.0001-0.00003351.7355-75.4120-0.0000
-0.0000-0.0001-0.0001-75.41203572.3624-0.0001
-300.9030330.0092-242.9324-0.0000-0.00012948.5041

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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