SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 258
            [topology] => lon
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1222]
            [space_group] => P-6m2
            [pearson] => hP6
            [cn] => 2, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 002-004-001-001-
            [topology_str] => lon
            [sp_atoms] => +
            [caid] => 38
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.011
            [e_gap] => 
            [energy] => 1.343
            [bulk_mod] => 306.0
            [shear_mod] => 152.3
            [vicker_hard] => 19.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 259
            [topology] => lon
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1222]
            [space_group] => P-6m2
            [pearson] => hP6
            [cn] => 2, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 002-004-001-001-
            [topology_str] => lon
            [sp_atoms] => +
            [caid] => 38
            [nn] => 1
            [name] => 2HYD
            [pressure] => 
            [density] => 3.1
            [e_gap] => Semicond
            [energy] => 
            [bulk_mod] => 320.3
            [shear_mod] => 191.8
            [vicker_hard] => 59.2
            [ref_file] => /References/2014_DiamRelMat_15_yne_dia
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 38

Topology: lon (Allotrope with "sp" atoms)

# of independent nodes (IN): 1
Transitivity: [1222]
Space Group: P-6m2
Pearson: hP6
Coordination Number (CN): 2, 4 (1:1)

Year: 2014

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
lon (SACADA #38)		3.011		1.343	306.0	152.3	19.8	SACADA¹
2HYD		3.1	Semicond		320.3	191.8	59.2	doi: 10.1016/j.diamond.2014.04.005

Elasticity tensor (kBar)¹

6479.2918	738.8703	131.3216	0.0000	-0.0000	-0.0000
738.8703	6479.2918	131.3216	-0.0000	-0.0000	0.0000
131.3216	131.3216	13932.5752	0.0000	0.0000	-0.0000
-0.0000	0.0000	0.0000	2870.2108	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	285.2748	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	285.2748

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