SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1191
            [topology] => 4<sup>8</sup>T6
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(13)5]
            [space_group] => P-3m1
            [pearson] => hP58
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T6
            [sp_atoms] => 
            [caid] => 297
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.974
            [e_gap] => 
            [energy] => 0.858
            [bulk_mod] => 351.1
            [shear_mod] => 373.6
            [vicker_hard] => 69.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1192
            [topology] => 4<sup>8</sup>T6
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(13)5]
            [space_group] => P-3m1
            [pearson] => hP58
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T6
            [sp_atoms] => 
            [caid] => 297
            [nn] => 1
            [name] => KVIII
            [pressure] => 
            [density] => 2.94
            [e_gap] => 3.13
            [energy] => 
            [bulk_mod] => 338.8
            [shear_mod] => 
            [vicker_hard] => 79.3
            [ref_file] => /References/2013_JChemPhys138_164703_KelvinC
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 297

Topology: 4⁸T6

# of independent nodes (IN): 8
Transitivity: [8(16)(13)5]
Space Group: P-3m1
Pearson: hP58
Coordination Number (CN): 4

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁸T6 (SACADA #297)		2.974		0.858	351.1	373.6	69.0	SACADA¹
KVIII		2.94	3.13		338.8		79.3	doi: 10.1063/1.4802002

Elasticity tensor (kBar)¹

8585.7671	1097.1046	1032.0298	0.0000	99.0566	0.0000
1097.1046	8585.7671	1032.0298	0.0000	-99.0566	-0.0000
1032.0298	1032.0298	8120.9817	0.0000	0.0000	-0.0000
0.0000	0.0000	0.0000	3744.3312	-0.0000	99.0566
99.0566	-99.0566	0.0000	-0.0000	3784.9883	0.0000
0.0000	-0.0000	0.0000	99.0566	0.0000	3784.9883

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