SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1067
            [topology] => 3<sup>2</sup>,4<sup>4</sup>T33
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6764]
            [space_group] => Pmma
            [pearson] => oP12
            [cn] => 3, 4 (1:2)
            [Year] => 2014
            [cn_sort] => 003-004-001-002-
            [topology_str] => 3<sup>2</sup>,4<sup>4</sup>T33
            [sp_atoms] => 
            [caid] => 252
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.251
            [e_gap] => 
            [energy] => 0.809
            [bulk_mod] => 381.6
            [shear_mod] => 290.0
            [vicker_hard] => 37.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1068
            [topology] => 3<sup>2</sup>,4<sup>4</sup>T33
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6764]
            [space_group] => Pmma
            [pearson] => oP12
            [cn] => 3, 4 (1:2)
            [Year] => 2014
            [cn_sort] => 003-004-001-002-
            [topology_str] => 3<sup>2</sup>,4<sup>4</sup>T33
            [sp_atoms] => 
            [caid] => 252
            [nn] => 1
            [name] => oP12-carbon
            [pressure] => 
            [density] => 3.3
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 389.9
            [shear_mod] => 314.2
            [vicker_hard] => 42.2
            [ref_file] => /References/2014_JSupHardMat_36_257
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 252

Topology: 3²,4⁴T33

# of independent nodes (IN): 6
Transitivity: [6764]
Space Group: Pmma
Pearson: oP12
Coordination Number (CN): 3, 4 (1:2)

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
3²,4⁴T33 (SACADA #252)		3.251		0.809	381.6	290.0	37.6	SACADA¹
oP12-carbon		3.3	Metal		389.9	314.2	42.2	doi: 10.3103/s1063457614040042

Elasticity tensor (kBar)¹

6732.5970	248.0738	1126.1914	0.0000	0.0000	0.0000
248.0738	11898.1953	1594.3238	0.0000	-0.0000	-0.0000
1126.1914	1594.3238	11158.9216	0.0000	0.0000	-0.0000
0.0000	0.0000	0.0000	2168.3939	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	5292.8668	-0.0000
0.0000	-0.0000	-0.0000	0.0000	-0.0000	976.7854

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