SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1401
            [topology] => 4<sup>5</sup>T51
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5995]
            [space_group] => C2221
            [pearson] => oS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T51
            [sp_atoms] => 
            [caid] => 389
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.365
            [e_gap] => 
            [energy] => 0.814
            [bulk_mod] => 391.4
            [shear_mod] => 427.4
            [vicker_hard] => 79.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1402
            [topology] => 4<sup>5</sup>T51
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5995]
            [space_group] => C2221
            [pearson] => oS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T51
            [sp_atoms] => 
            [caid] => 389
            [nn] => 1
            [name] => G78
            [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: 389

Topology: 4⁵T51

# of independent nodes (IN): 5
Transitivity: [5995]
Space Group: C2221
Pearson: oS32
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
4⁵T51 (SACADA #389)		3.365		0.814	391.4	427.4	79.5	SACADA¹
G78								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9559.4106	1277.0408	1216.1598	0.0000	0.0000	-0.0000
1277.0408	8948.0958	1332.8720	-0.0000	0.0000	0.0000
1216.1598	1332.8720	9073.9566	-0.0000	0.0000	-0.0000
0.0000	-0.0000	-0.0000	3760.7040	0.0000	0.0000
0.0000	0.0000	0.0000	-0.0000	4790.9141	-0.0000
-0.0000	0.0000	-0.0000	0.0000	-0.0000	5052.3496

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