SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1569
            [topology] => 4<sup>4</sup>T119
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4872]
            [space_group] => P2/c
            [pearson] => mP14
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T119
            [sp_atoms] => 
            [caid] => 473
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.251
            [e_gap] => 
            [energy] => 1.270
            [bulk_mod] => 353.6
            [shear_mod] => 337.5
            [vicker_hard] => 58.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1570
            [topology] => 4<sup>4</sup>T119
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4872]
            [space_group] => P2/c
            [pearson] => mP14
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T119
            [sp_atoms] => 
            [caid] => 473
            [nn] => 1
            [name] => G181
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 473

Topology: 4⁴T119

# of independent nodes (IN): 4
Transitivity: [4872]
Space Group: P2/c
Pearson: mP14
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁴T119 (SACADA #473)		3.251		1.270	353.6	337.5	58.8	SACADA¹
G181								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8826.3001	1301.0595	774.5686	0.0000	-0.0000	765.6651
1301.0595	6939.1431	1108.2105	0.0000	0.0000	-3.2205
774.5686	1108.2105	9913.4335	-0.0000	0.0000	-621.8811
0.0000	0.0000	-0.0000	3419.9544	77.7526	0.0000
0.0000	0.0000	-0.0000	77.7526	2930.3064	0.0000
765.6651	-3.2205	-621.8811	0.0000	0.0000	3203.8483

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