SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1086
            [topology] => 4<sup>6</sup>T16
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6996]
            [space_group] => Pmma
            [pearson] => oP20
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T16
            [sp_atoms] => 
            [caid] => 260
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.468
            [e_gap] => 
            [energy] => 0.663
            [bulk_mod] => 433.4
            [shear_mod] => 487.6
            [vicker_hard] => 91.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1087
            [topology] => 4<sup>6</sup>T16
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6996]
            [space_group] => Pmma
            [pearson] => oP20
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T16
            [sp_atoms] => 
            [caid] => 260
            [nn] => 1
            [name] => oP20
            [pressure] => 0-20
            [density] => 3.431
            [e_gap] => 4.0
            [energy] => 
            [bulk_mod] => 420
            [shear_mod] => 
            [vicker_hard] => 90.9
            [ref_file] => /References/2015_PhysChemChemPhys_17_1332
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 260

Topology: 4⁶T16

# of independent nodes (IN): 6
Transitivity: [6996]
Space Group: Pmma
Pearson: oP20
Coordination Number (CN): 4

Year: 2015

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁶T16 (SACADA #260)		3.468		0.663	433.4	487.6	91.5	SACADA¹
oP20	0-20	3.431	4.0		420		90.9	doi: 10.1039/c4cp04569f

Elasticity tensor (kBar)¹

10540.2848	453.0912	1433.1860	-0.0000	-0.0000	-0.0000
453.0912	11886.3766	818.6447	0.0000	-0.0000	-0.0000
1433.1860	818.6447	11197.2462	0.0000	0.0000	-0.0000
-0.0000	0.0000	0.0000	4456.3969	0.0000	0.0000
-0.0000	-0.0000	0.0000	0.0000	4761.7001	0.0000
-0.0000	-0.0000	-0.0000	0.0000	0.0000	4929.4497

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