SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1655
            [topology] => 4<sup>6</sup>T47
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(15)(17)8]
            [space_group] => Pm
            [pearson] => mP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T47
            [sp_atoms] => 
            [caid] => 516
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.183
            [e_gap] => 
            [energy] => 0.965
            [bulk_mod] => 355.4
            [shear_mod] => 330.7
            [vicker_hard] => 56.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1656
            [topology] => 4<sup>6</sup>T47
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(15)(17)8]
            [space_group] => Pm
            [pearson] => mP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T47
            [sp_atoms] => 
            [caid] => 516
            [nn] => 1
            [name] => G231
            [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: 516

Topology: 4⁶T47

# of independent nodes (IN): 6
Transitivity: [6(15)(17)8]
Space Group: Pm
Pearson: mP12
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
4⁶T47 (SACADA #516)		3.183		0.965	355.4	330.7	56.4	SACADA¹
G231								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10414.8553	1025.7634	800.1966	-0.0000	-0.0000	21.1263
1025.7634	8340.9380	449.2038	-0.0000	-0.0000	206.3682
800.1966	449.2038	8873.5434	-0.0000	-0.0000	-126.5211
0.0000	0.0000	-0.0000	2395.4894	-348.5206	0.0000
-0.0000	-0.0000	-0.0000	-348.5206	2945.2972	-0.0000
21.1263	206.3682	-126.5211	0.0000	0.0000	3157.7073

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