SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1461
            [topology] => 4<sup>8</sup>T31
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(11)3]
            [space_group] => P21
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T31
            [sp_atoms] => 
            [caid] => 419
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.418
            [e_gap] => 
            [energy] => 0.924
            [bulk_mod] => 387.2
            [shear_mod] => 439.6
            [vicker_hard] => 82.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1462
            [topology] => 4<sup>8</sup>T31
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(11)3]
            [space_group] => P21
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T31
            [sp_atoms] => 
            [caid] => 419
            [nn] => 1
            [name] => G119
            [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: 419

Topology: 4⁸T31

# of independent nodes (IN): 8
Transitivity: [8(16)(11)3]
Space Group: P21
Pearson: mP16
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
4⁸T31 (SACADA #419)		3.418		0.924	387.2	439.6	82.6	SACADA¹
G119								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8743.3706	1087.9366	1452.6508	-0.0000	0.0000	132.2902
1087.9366	10840.8040	337.9966	-0.0000	-0.0000	-107.3307
1452.6508	337.9966	9545.4082	-0.0000	0.0000	189.1521
-0.0000	-0.0000	-0.0000	4784.3019	123.6974	0.0000
0.0000	-0.0000	0.0000	123.6974	4123.1076	0.0000
132.2902	-107.3307	189.1521	0.0000	0.0000	4445.4357

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