SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 567
            [topology] => cfc
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP12
            [cn] => 2, 4 (1:2)
            [Year] => 2014
            [cn_sort] => 002-004-001-002-
            [topology_str] => cfc
            [sp_atoms] => +
            [caid] => 112
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.011
            [e_gap] => 
            [energy] => 1.331
            [bulk_mod] => 320.2
            [shear_mod] => 152.1
            [vicker_hard] => 20.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 568
            [topology] => cfc
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP12
            [cn] => 2, 4 (1:2)
            [Year] => 2014
            [cn_sort] => 002-004-001-002-
            [topology_str] => cfc
            [sp_atoms] => +
            [caid] => 112
            [nn] => 1
            [name] => 4HYD
            [pressure] => 
            [density] => 3.1
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 313.8
            [shear_mod] => 165.4
            [vicker_hard] => 59.3
            [ref_file] => /References/2014_DiamRelMat_15_yne_dia
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 112

Topology: cfc (Allotrope with "sp" atoms)

# of independent nodes (IN): 2
Transitivity: [2333]
Space Group: P63/mmc
Pearson: hP12
Coordination Number (CN): 2, 4 (1:2)

Year: 2014

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
cfc (SACADA #112)		3.011		1.331	320.2	152.1	20.3	SACADA¹
4HYD		3.1	Metal		313.8	165.4	59.3	doi: 10.1016/j.diamond.2014.04.005

Elasticity tensor (kBar)¹

6491.9956	645.8243	656.0115	0.0000	0.0000	-0.0000
645.8243	6491.9956	656.0115	0.0000	-0.0000	0.0000
656.0115	656.0115	13471.1028	0.0000	-0.0000	-0.0000
0.0000	0.0000	0.0000	2923.0856	-0.0000	0.0000
0.0000	-0.0000	-0.0000	-0.0000	317.6856	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	317.6856

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