SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1413
            [topology] => 4<sup>5</sup>T52
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(10)(10)5]
            [space_group] => C2221
            [pearson] => oS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T52
            [sp_atoms] => 
            [caid] => 395
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.517
            [e_gap] => 
            [energy] => 0.825
            [bulk_mod] => 410.5
            [shear_mod] => 477.5
            [vicker_hard] => 90.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1414
            [topology] => 4<sup>5</sup>T52
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(10)(10)5]
            [space_group] => C2221
            [pearson] => oS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T52
            [sp_atoms] => 
            [caid] => 395
            [nn] => 1
            [name] => G86
            [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: 395

Topology: 4⁵T52

# of independent nodes (IN): 5
Transitivity: [5(10)(10)5]
Space Group: C2221
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
4⁵T52 (SACADA #395)		3.517		0.825	410.5	477.5	90.2	SACADA¹
G86								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9599.4804	1602.4268	815.4782	-0.0000	0.0000	-0.0000
1602.4268	10230.1200	400.1013	0.0000	0.0000	0.0000
815.4782	400.1013	11486.7241	-0.0000	0.0000	-0.0000
-0.0000	-0.0000	-0.0000	4980.6034	-0.0000	-0.0000
0.0000	0.0000	0.0000	0.0000	4419.1043	-0.0000
-0.0000	0.0000	-0.0000	-0.0000	-0.0000	5093.0313

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