SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1389
            [topology] => 4<sup>6</sup>T33
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)71]
            [space_group] => P21
            [pearson] => mP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T33
            [sp_atoms] => 
            [caid] => 383
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.268
            [e_gap] => 
            [energy] => 0.977
            [bulk_mod] => 369.4
            [shear_mod] => 383.1
            [vicker_hard] => 70.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1390
            [topology] => 4<sup>6</sup>T33
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)71]
            [space_group] => P21
            [pearson] => mP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T33
            [sp_atoms] => 
            [caid] => 383
            [nn] => 1
            [name] => G64
            [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: 383

Topology: 4⁶T33

# of independent nodes (IN): 6
Transitivity: [6(12)71]
Space Group: P21
Pearson: mP12
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
4⁶T33 (SACADA #383)		3.268		0.977	369.4	383.1	70.0	SACADA¹
G64								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9115.5629	1809.4701	1154.0718	0.0000	-0.0000	-345.3024
1809.4701	7980.1752	712.6923	-0.0000	0.0000	588.8658
1154.0718	712.6923	8893.8046	0.0000	-0.0000	-755.9309
-0.0000	-0.0000	0.0000	4105.6086	131.9227	0.0000
-0.0000	0.0000	0.0000	131.9227	3833.4747	-0.0000
-345.3024	588.8658	-755.9309	0.0000	-0.0000	3841.8547

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