SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1663
            [topology] => 4<sup>6</sup>T48
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6996]
            [space_group] => C2221
            [pearson] => oS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T48
            [sp_atoms] => 
            [caid] => 520
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.310
            [e_gap] => 
            [energy] => 0.751
            [bulk_mod] => 395.5
            [shear_mod] => 425.6
            [vicker_hard] => 78.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1664
            [topology] => 4<sup>6</sup>T48
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6996]
            [space_group] => C2221
            [pearson] => oS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T48
            [sp_atoms] => 
            [caid] => 520
            [nn] => 1
            [name] => G241
            [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: 520

Topology: 4⁶T48

# of independent nodes (IN): 6
Transitivity: [6996]
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
4⁶T48 (SACADA #520)		3.310		0.751	395.5	425.6	78.9	SACADA¹
G241								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9037.0159	1450.1233	1471.9511	0.0000	0.0000	0.0000
1450.1233	9963.8548	1050.1305	-0.0000	0.0002	-0.0000
1471.9511	1050.1305	8700.8192	-0.0000	0.0002	-0.0000
-0.0000	-0.0000	0.0000	3701.1158	0.0000	0.0001
0.0000	0.0002	0.0002	0.0000	5013.9591	0.0000
0.0000	-0.0000	-0.0000	0.0001	0.0000	4840.3471

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