SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 564
            [topology] => cfc
            [link_rcsr] => http://rcsr.net/nets/cfc
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP8
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => cfc
            [sp_atoms] => 
            [caid] => 111
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.547
            [e_gap] => 
            [energy] => 0.573
            [bulk_mod] => 451.4
            [shear_mod] => 532.0
            [vicker_hard] => 100.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 565
            [topology] => cfc
            [link_rcsr] => http://rcsr.net/nets/cfc
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP8
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => cfc
            [sp_atoms] => 
            [caid] => 111
            [nn] => 1
            [name] => cfc
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_ZKristallogr_228_343_346
            [publ_year] => 2013
            [ref] => 
        )

    [2] => Array
        (
            [id] => 566
            [topology] => cfc
            [link_rcsr] => http://rcsr.net/nets/cfc
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP8
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => cfc
            [sp_atoms] => 
            [caid] => 111
            [nn] => 2
            [name] => 4H-diamond
            [pressure] => 
            [density] => 3.6
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 453.4
            [shear_mod] => 548.9
            [vicker_hard] => 98.1
            [ref_file] => /References/2014_DiamRelMat_15_yne_dia
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 111

Topology: cfc

# of independent nodes (IN): 2
Transitivity: [2333]
Space Group: P63/mmc
Pearson: hP8
Coordination Number (CN): 4

Year: 2013

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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 #111)		3.547		0.573	451.4	532.0	100.7	SACADA¹
cfc								doi: 10.1524/zkri.2013.1620
4H-diamond		3.6			453.4	548.9	98.1	doi: 10.1016/j.diamond.2014.04.005

Elasticity tensor (kBar)¹

11991.5779	1092.0260	410.5812	-0.0000	-0.0000	-0.0000
1092.0260	11991.5779	410.5812	-0.0000	0.0000	0.0000
410.5812	410.5812	12814.5389	-0.0000	0.0000	0.0000
-0.0000	-0.0000	-0.0000	5449.7760	-0.0000	0.0000
0.0000	0.0000	0.0000	-0.0000	4819.1693	-0.0000
-0.0000	0.0000	0.0000	0.0000	-0.0000	4819.1693

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