SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1597
            [topology] => 4<sup>6</sup>T42
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(14)(10)5]
            [space_group] => C2
            [pearson] => mS24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T42
            [sp_atoms] => 
            [caid] => 487
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.281
            [e_gap] => 
            [energy] => 1.163
            [bulk_mod] => 348.6
            [shear_mod] => 353.6
            [vicker_hard] => 63.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1598
            [topology] => 4<sup>6</sup>T42
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(14)(10)5]
            [space_group] => C2
            [pearson] => mS24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T42
            [sp_atoms] => 
            [caid] => 487
            [nn] => 1
            [name] => G196
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 487

Topology: 4⁶T42

# of independent nodes (IN): 6
Transitivity: [6(14)(10)5]
Space Group: C2
Pearson: mS24
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁶T42 (SACADA #487)		3.281		1.163	348.6	353.6	63.9	SACADA¹
G196								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9451.0577	942.4307	690.7225	-0.0000	0.0000	-97.9009
942.4307	8721.3120	443.8363	-0.0000	0.0000	-256.0673
690.7225	443.8363	9084.1698	0.0000	0.0000	208.7573
-0.0000	-0.0000	0.0000	3319.7878	-241.5673	-0.0000
0.0000	-0.0000	0.0000	-241.5673	2784.7757	0.0000
-97.9009	-256.0673	208.7573	-0.0000	0.0000	3401.5733

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