SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1427
            [topology] => 4<sup>5</sup>T54
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5896]
            [space_group] => Cmmm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T54
            [sp_atoms] => 
            [caid] => 402
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.369
            [e_gap] => 
            [energy] => 0.816
            [bulk_mod] => 387.5
            [shear_mod] => 388.2
            [vicker_hard] => 69.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1428
            [topology] => 4<sup>5</sup>T54
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5896]
            [space_group] => Cmmm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T54
            [sp_atoms] => 
            [caid] => 402
            [nn] => 1
            [name] => G93
            [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: 402

Topology: 4⁵T54

# of independent nodes (IN): 5
Transitivity: [5896]
Space Group: Cmmm
Pearson: oS32
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
4⁵T54 (SACADA #402)		3.369		0.816	387.5	388.2	69.8	SACADA¹
G93								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10084.3702	1085.2420	531.2712	0.0000	-0.0000	-0.0115
1085.2420	10714.7278	251.8412	0.0000	-0.0000	-0.0010
531.2712	251.8412	10357.8083	0.0000	0.0000	-0.0117
0.0000	0.0000	0.0000	4345.0871	-0.0060	-0.0000
-0.0000	-0.0000	0.0000	-0.0060	3638.4745	0.0000
-0.0115	-0.0010	-0.0117	-0.0000	0.0000	2376.6163

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