SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 677
            [topology] => 4<sup>2</sup>T257
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2773]
            [space_group] => P6/mcc
            [pearson] => hP48
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T257
            [sp_atoms] => 
            [caid] => 145
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.899
            [e_gap] => 
            [energy] => 0.589
            [bulk_mod] => 317.5
            [shear_mod] => 254.9
            [vicker_hard] => 36.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 678
            [topology] => 4<sup>2</sup>T257
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2773]
            [space_group] => P6/mcc
            [pearson] => hP48
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T257
            [sp_atoms] => 
            [caid] => 145
            [nn] => 1
            [name] => 3060-carbon
            [pressure] => 
            [density] => 2.855
            [e_gap] => 3.68
            [energy] => 
            [bulk_mod] => 307
            [shear_mod] => 259
            [vicker_hard] => 39
            [ref_file] => /References/2016_AIP_advances_6_065225
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 145

Topology: 4²T257

# of independent nodes (IN): 2
Transitivity: [2773]
Space Group: P6/mcc
Pearson: hP48
Coordination Number (CN): 4

Year: 2016

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4²T257 (SACADA #145)		2.899		0.589	317.5	254.9	36.1	SACADA¹
3060-carbon		2.855	3.68		307	259	39	doi: 10.1063/1.4955055

Elasticity tensor (kBar)¹

6084.5203	2161.8162	1008.8302	-0.0000	-0.0000	-0.0000
2161.8162	6084.5203	1008.8302	0.0000	0.0000	0.0000
1008.8302	1008.8302	8081.9139	0.0000	0.0000	-0.0000
-0.0000	0.0000	0.0000	1961.3521	0.0000	0.0000
-0.0000	0.0000	0.0000	0.0000	2870.7767	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	2870.7767

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