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Array
(
    [0] => Array
        (
            [id] => 1463
            [topology] => 4<sup>4</sup>T85
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4951]
            [space_group] => P21/c
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T85
            [sp_atoms] => 
            [caid] => 420
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.408
            [e_gap] => 
            [energy] => 0.767
            [bulk_mod] => 403.4
            [shear_mod] => 456.7
            [vicker_hard] => 85.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1464
            [topology] => 4<sup>4</sup>T85
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4951]
            [space_group] => P21/c
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T85
            [sp_atoms] => 
            [caid] => 420
            [nn] => 1
            [name] => G120
            [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: 420

Topology: 44T85

# of independent nodes (IN): 4
Transitivity: [4951]
Space Group: P21/c
Pearson: mP16
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
44T85 (SACADA #420)3.4080.767403.4456.785.8SACADA¹
G120doi: 10.1002/cphc.201700151 
Elasticity tensor (kBar)¹

8624.46331488.61381369.61820.0000-0.0000-85.9337
1488.61389798.7762742.7140-0.0000-0.0000351.8621
1369.6182742.714010733.60130.0000-0.0000-250.3149
0.0000-0.00000.00004862.3653291.94700.0000
-0.0000-0.0000-0.0000291.94704426.8798-0.0000
-85.9337351.8621-250.31490.0000-0.00005180.9158

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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