SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1299
            [topology] => ajk5
            [link_rcsr] => 
            [in_col] => 17
            [transitivity] => [(17)(28)(26)(18)]
            [space_group] => P6/mmm
            [pearson] => hP200
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk5
            [sp_atoms] => 
            [caid] => 341
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.311
            [e_gap] => 
            [energy] => 0.786
            [bulk_mod] => 378.3
            [shear_mod] => 438.8
            [vicker_hard] => 82.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1300
            [topology] => ajk5
            [link_rcsr] => 
            [in_col] => 17
            [transitivity] => [(17)(28)(26)(18)]
            [space_group] => P6/mmm
            [pearson] => hP200
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk5
            [sp_atoms] => 
            [caid] => 341
            [nn] => 1
            [name] => clathrates IV-100
            [pressure] => 
            [density] => 3.30
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 419
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_JPCC_finland
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1301
            [topology] => ajk5
            [link_rcsr] => 
            [in_col] => 17
            [transitivity] => [(17)(28)(26)(18)]
            [space_group] => P6/mmm
            [pearson] => hP200
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk5
            [sp_atoms] => 
            [caid] => 341
            [nn] => 2
            [name] => clathrates IV-100
            [pressure] => 
            [density] => 3.30
            [e_gap] => 6.8
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

)

SACADA Database Code: 341

Topology: ajk5

# of independent nodes (IN): 17
Transitivity: [(17)(28)(26)(18)]
Space Group: P6/mmm
Pearson: hP200
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
ajk5 (SACADA #341)		3.311		0.786	378.3	438.8	82.8	SACADA¹
clathrates IV-100		3.30			419			doi: 10.1021/jp205676p
clathrates IV-100		3.30	6.8					doi: 10.1021/ic102178d

Elasticity tensor (kBar)¹

9591.4913	879.5238	851.4676	-0.0000	0.0000	0.0000
879.5238	9591.4913	851.4676	-0.0000	-0.0000	0.0000
851.4676	851.4676	9702.2732	-0.0000	0.0000	0.0000
-0.0000	-0.0000	-0.0000	4355.9837	-0.0000	0.0000
0.0000	-0.0000	0.0000	-0.0000	4409.2400	-0.0000
-0.0000	-0.0000	0.0000	0.0000	-0.0000	4409.2400

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