SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1272
            [topology] => ajk10
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(20)(14)5]
            [space_group] => P63/mmc
            [pearson] => hP136
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk10
            [caid] => 332
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.063
            [e_gap] => 
            [energy] => 0.671
            [bulk_mod] => 371.1
            [shear_mod] => 416.3
            [vicker_hard] => 78.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1273
            [topology] => ajk10
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(20)(14)5]
            [space_group] => P63/mmc
            [pearson] => hP136
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk10
            [caid] => 332
            [nn] => 1
            [name] => clathrates II-4H
            [pressure] => 
            [density] => 3.05
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 404
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_JPCC_finland
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1274
            [topology] => ajk10
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(20)(14)5]
            [space_group] => P63/mmc
            [pearson] => hP136
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk10
            [caid] => 332
            [nn] => 2
            [name] => clathrates II-4H
            [pressure] => 
            [density] => 3.05
            [e_gap] => 6.0
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

    [3] => Array
        (
            [id] => 1275
            [topology] => ajk10
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(20)(14)5]
            [space_group] => P63/mmc
            [pearson] => hP136
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk10
            [caid] => 332
            [nn] => 3
            [name] => clathrates II-4H
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013CPC_FInland
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 332

Topology: ajk10

# of independent nodes (IN): 13
Transitivity: [(13)(20)(14)5]
Space Group: P63/mmc
Pearson: hP136
Coordination Number (CN): 4

Year: 2011

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
ajk10 (SACADA #332)		3.063		0.671	371.1	416.3	78.0	SACADA¹
clathrates II-4H		3.05			404			doi: 10.1021/jp205676p
clathrates II-4H		3.05	6.0					doi: 10.1021/ic102178d
clathrates II-4H								doi: 10.1002/cphc.201300133

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