SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 756
            [topology] => 3,4<sup>2</sup>T223
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3454]
            [space_group] => P6/mmm
            [pearson] => hP18
            [cn] => 3, 4 (1:2)
            [Year] => 2016
            [cn_sort] => 003-004-001-002-
            [topology_str] => 3,4<sup>2</sup>T223
            [sp_atoms] => 
            [caid] => 165
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.189
            [e_gap] => 
            [energy] => 0.936
            [bulk_mod] => 355.2
            [shear_mod] => 339.5
            [vicker_hard] => 59.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 757
            [topology] => 3,4<sup>2</sup>T223
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3454]
            [space_group] => P6/mmm
            [pearson] => hP18
            [cn] => 3, 4 (1:2)
            [Year] => 2016
            [cn_sort] => 003-004-001-002-
            [topology_str] => 3,4<sup>2</sup>T223
            [sp_atoms] => 
            [caid] => 165
            [nn] => 1
            [name] => H18
            [pressure] => 
            [density] => 3.135
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 360
            [shear_mod] => 361
            [vicker_hard] => 
            [ref_file] => /References/2016_SciRep_6_21879
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 165

Topology: 3,4²T223

# of independent nodes (IN): 3
Transitivity: [3454]
Space Group: P6/mmm
Pearson: hP18
Coordination Number (CN): 3, 4 (1:2)

Year: 2016

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3,4²T223 (SACADA #165)		3.189		0.936	355.2	339.5	59.2	SACADA¹
H18		3.135	Metal		360	361		doi: 10.1038/srep21879

Elasticity tensor (kBar)¹

11696.2992	1294.9799	387.1041	0.0000	0.0000	-0.0000
1294.9799	11696.2992	387.1041	-0.0000	-0.0000	-0.0000
387.1041	387.1041	6178.3453	0.0000	0.0000	-0.0000
0.0000	-0.0000	0.0000	5200.6597	-0.0000	0.0000
0.0000	-0.0000	0.0000	-0.0000	2089.1182	0.0000
-0.0000	-0.0000	-0.0000	0.0000	0.0000	2089.1182

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