SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1310
            [topology] => ajk6
            [link_rcsr] => 
            [in_col] => 19
            [transitivity] => [(19)(29)(20)7]
            [space_group] => P63/mmc
            [pearson] => hP204
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => ajk6
            [sp_atoms] => 
            [caid] => 345
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.063
            [e_gap] => 
            [energy] => 0.670
            [bulk_mod] => 371.1
            [shear_mod] => 415.0
            [vicker_hard] => 77.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1311
            [topology] => ajk6
            [link_rcsr] => 
            [in_col] => 19
            [transitivity] => [(19)(29)(20)7]
            [space_group] => P63/mmc
            [pearson] => hP204
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => ajk6
            [sp_atoms] => 
            [caid] => 345
            [nn] => 1
            [name] => Clathrate II-6H
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013CPC_FInland
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 345

Topology: ajk6

# of independent nodes (IN): 19
Transitivity: [(19)(29)(20)7]
Space Group: P63/mmc
Pearson: hP204
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
ajk6 (SACADA #345)		3.063		0.670	371.1	415.0	77.7	SACADA¹
Clathrate II-6H								doi: 10.1002/cphc.201300133

Elasticity tensor (kBar)¹

9242.3317	955.3439	926.4090	-0.0000	-0.0000	-0.0000
955.3439	9242.3317	926.4090	-0.0000	0.0000	-0.0000
926.4090	926.4090	9298.8784	0.0000	0.0000	0.0000
-0.0000	0.0000	0.0000	4143.4939	0.0000	0.0000
-0.0000	0.0000	0.0000	-0.0000	4141.5846	-0.0000
-0.0000	-0.0000	0.0000	0.0000	-0.0000	4141.5846

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