SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1605
            [topology] => 4<sup>3</sup>T186
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3553]
            [space_group] => C222
            [pearson] => oS14
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T186
            [sp_atoms] => 
            [caid] => 491
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.564
            [e_gap] => 
            [energy] => 1.254
            [bulk_mod] => 391.8
            [shear_mod] => 448.0
            [vicker_hard] => 84.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1606
            [topology] => 4<sup>3</sup>T186
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3553]
            [space_group] => C222
            [pearson] => oS14
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T186
            [sp_atoms] => 
            [caid] => 491
            [nn] => 1
            [name] => G201
            [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: 491

Topology: 4³T186

# of independent nodes (IN): 3
Transitivity: [3553]
Space Group: C222
Pearson: oS14
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
4³T186 (SACADA #491)		3.564		1.254	391.8	448.0	84.3	SACADA¹
G201								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

11687.5223	393.9200	531.9427	0.0000	-0.0000	0.0109
393.9200	10223.5060	1479.9926	0.0000	0.0000	0.0010
531.9427	1479.9926	8650.7861	0.0000	0.0000	0.0091
0.0000	0.0000	0.0000	4338.5140	0.0049	0.0000
-0.0000	-0.0000	0.0000	0.0049	4886.1897	0.0000
0.0109	0.0010	0.0091	0.0000	-0.0000	3978.6845

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