SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 585
            [topology] => bba-3,4-P6/mmm
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2343]
            [space_group] => P6/mmm
            [pearson] => hP12
            [cn] => 3, 4 (1:1)
            [Year] => 2011
            [cn_sort] => 003-004-001-001-
            [topology_str] => bba-3,4-P6/mmm
            [sp_atoms] => 
            [caid] => 118
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.682
            [e_gap] => 
            [energy] => 0.842
            [bulk_mod] => 193.4
            [shear_mod] => 70.1
            [vicker_hard] => 10.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 586
            [topology] => bba-3,4-P6/mmm
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2343]
            [space_group] => P6/mmm
            [pearson] => hP12
            [cn] => 3, 4 (1:1)
            [Year] => 2011
            [cn_sort] => 003-004-001-001-
            [topology_str] => bba-3,4-P6/mmm
            [sp_atoms] => 
            [caid] => 118
            [nn] => 1
            [name] => 3D-(6,6)
            [pressure] => 
            [density] => 1.72
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 195.4
            [shear_mod] => 94.1
            [vicker_hard] => 46.7
            [ref_file] => /References/2011_ACSNano_7226
            [publ_year] => 2011
            [ref] => 
        )

)

SACADA Database Code: 118

Topology: bba-3,4-P6/mmm

# of independent nodes (IN): 2
Transitivity: [2343]
Space Group: P6/mmm
Pearson: hP12
Coordination Number (CN): 3, 4 (1:1)

Year: 2011

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
bba-3,4-P6/mmm (SACADA #118)		1.682		0.842	193.4	70.1	10.4	SACADA¹
3D-(6,6)		1.72			195.4	94.1	46.7	doi: 10.1021/nn202053t

Elasticity tensor (kBar)¹

2247.7609	2105.9442	625.4291	0.0000	-0.0000	0.0000
2105.9442	2247.7609	625.4291	0.0000	0.0000	-0.0000
625.4291	625.4291	6814.4877	0.0000	-0.0000	-0.0000
0.0000	0.0000	0.0000	70.9084	0.0000	-0.0000
-0.0000	0.0000	-0.0000	0.0000	1722.8473	0.0000
0.0000	-0.0000	-0.0000	-0.0000	0.0000	1722.8473

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