SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1071
            [topology] => 3<sup>6</sup>T6
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6864]
            [space_group] => Pm-3m
            [pearson] => cP176
            [cn] => 3
            [Year] => 2014
            [cn_sort] => 003-
            [topology_str] => 3<sup>6</sup>T6
            [sp_atoms] => 
            [caid] => 254
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.136
            [e_gap] => 
            [energy] => 0.788
            [bulk_mod] => 118.4
            [shear_mod] => 52.7
            [vicker_hard] => 7.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1072
            [topology] => 3<sup>6</sup>T6
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6864]
            [space_group] => Pm-3m
            [pearson] => cP176
            [cn] => 3
            [Year] => 2014
            [cn_sort] => 003-
            [topology_str] => 3<sup>6</sup>T6
            [sp_atoms] => 
            [caid] => 254
            [nn] => 1
            [name] => 6-1-1-P
            [pressure] => 
            [density] => 1.16
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2014_Carbon_266_Kotani_P_schwartzites
            [publ_year] => 2014
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1073
            [topology] => 3<sup>6</sup>T6
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6864]
            [space_group] => Pm-3m
            [pearson] => cP176
            [cn] => 3
            [Year] => 2014
            [cn_sort] => 003-
            [topology_str] => 3<sup>6</sup>T6
            [sp_atoms] => 
            [caid] => 254
            [nn] => 2
            [name] => 6-1-1-P
            [pressure] => 
            [density] => 
            [e_gap] => Semimetal
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_PhysRevB_92_045108
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 254

Topology: 3⁶T6

# of independent nodes (IN): 6
Transitivity: [6864]
Space Group: Pm-3m
Pearson: cP176
Coordination Number (CN): 3

Year: 2014

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3⁶T6 (SACADA #254)		1.136		0.788	118.4	52.7	7.3	SACADA¹
6-1-1-P		1.16	Metal					doi: 10.1016/j.carbon.2014.04.077
6-1-1-P			Semimetal					doi: 10.1103/PhysRevB.92.045108

Elasticity tensor (kBar)¹

1622.2372	964.9543	964.9543	-0.0000	0.0000	0.0000
964.9543	1622.2372	964.9543	0.0000	-0.0000	-0.0000
964.9543	964.9543	1622.2372	-0.0000	-0.0000	0.0000
0.0000	0.0000	-0.0000	723.1128	0.0000	0.0000
0.0000	-0.0000	-0.0000	0.0000	723.1128	0.0000
0.0000	-0.0000	-0.0000	0.0000	0.0000	723.1128

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