SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1387
            [topology] => 4<sup>6</sup>T32
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)(12)6]
            [space_group] => P21
            [pearson] => mP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T32
            [sp_atoms] => 
            [caid] => 382
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.521
            [e_gap] => 
            [energy] => 0.819
            [bulk_mod] => 416.0
            [shear_mod] => 484.5
            [vicker_hard] => 91.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1388
            [topology] => 4<sup>6</sup>T32
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)(12)6]
            [space_group] => P21
            [pearson] => mP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T32
            [sp_atoms] => 
            [caid] => 382
            [nn] => 1
            [name] => G63
            [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: 382

Topology: 4⁶T32

# of independent nodes (IN): 6
Transitivity: [6(12)(12)6]
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
4⁶T32 (SACADA #382)		3.521		0.819	416.0	484.5	91.5	SACADA¹
G63								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10812.8742	742.4312	732.8747	0.0000	0.0000	-351.4072
742.4312	11809.5710	523.7317	0.0000	0.0000	167.7141
732.8747	523.7317	10839.3111	-0.0000	-0.0000	148.6126
0.0000	0.0000	-0.0000	5042.8788	284.9659	0.0000
0.0000	0.0000	-0.0000	284.9659	4648.0056	0.0000
-351.4072	167.7141	148.6126	0.0000	0.0000	4152.3959

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