SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 912
            [topology] => ajk4
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4752]
            [space_group] => I-43m
            [pearson] => cl156
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk4
            [sp_atoms] => 
            [caid] => 217
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.783
            [e_gap] => 
            [energy] => 0.996
            [bulk_mod] => 325.3
            [shear_mod] => 304.5
            [vicker_hard] => 52.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 913
            [topology] => ajk4
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4752]
            [space_group] => I-43m
            [pearson] => cl156
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk4
            [sp_atoms] => 
            [caid] => 217
            [nn] => 1
            [name] => clathrates VI
            [pressure] => 
            [density] => 2.78
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 347
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_JPCC_finland
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 914
            [topology] => ajk4
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4752]
            [space_group] => I-43m
            [pearson] => cl156
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk4
            [sp_atoms] => 
            [caid] => 217
            [nn] => 2
            [name] => clathrates VI
            [pressure] => 
            [density] => 2.78
            [e_gap] => 6.6
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

)

SACADA Database Code: 217

Topology: ajk4

# of independent nodes (IN): 4
Transitivity: [4752]
Space Group: I-43m
Pearson: cl156
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
ajk4 (SACADA #217)		2.783		0.996	325.3	304.5	52.2	SACADA¹
clathrates VI		2.78			347			doi: 10.1021/jp205676p
clathrates VI		2.78	6.6					doi: 10.1021/ic102178d

Elasticity tensor (kBar)¹

6837.9409	1461.1429	1461.1429	0.0000	-0.0000	-0.0000
1461.1429	6837.9409	1461.1429	0.0000	0.0000	0.0000
1461.1429	1461.1429	6837.9409	-0.0000	-0.0000	-0.0000
0.0000	0.0000	0.0000	3310.1173	-0.0000	0.0000
0.0000	0.0000	-0.0000	-0.0000	3310.1173	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	3310.1173

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