SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1338
            [topology] => 4<sup>6</sup>T28
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6875]
            [space_group] => Imm2
            [pearson] => oI20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T28
            [sp_atoms] => 
            [caid] => 358
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.376
            [e_gap] => 
            [energy] => 0.705
            [bulk_mod] => 403.1
            [shear_mod] => 455.2
            [vicker_hard] => 85.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1339
            [topology] => 4<sup>6</sup>T28
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6875]
            [space_group] => Imm2
            [pearson] => oI20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T28
            [sp_atoms] => 
            [caid] => 358
            [nn] => 1
            [name] => G6
            [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: 358

Topology: 4⁶T28

# of independent nodes (IN): 6
Transitivity: [6875]
Space Group: Imm2
Pearson: oI20
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
4⁶T28 (SACADA #358)		3.376		0.705	403.1	455.2	85.4	SACADA¹
G6								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10958.7096	329.8802	839.5792	-0.0000	0.0000	0.0000
329.8802	11154.2277	1014.8566	0.0000	-0.0000	0.0000
839.5792	1014.8566	9817.4100	-0.0000	0.0000	0.0000
-0.0000	0.0000	-0.0000	4338.2107	-0.0000	0.0000
0.0000	-0.0000	0.0000	-0.0000	3862.1820	0.0000
0.0000	0.0000	0.0000	0.0000	0.0000	4778.7254

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