SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 788
            [topology] => 4<sup>3</sup>T83
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3552]
            [space_group] => C2
            [pearson] => mS8
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T83
            [sp_atoms] => 
            [caid] => 174
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.978
            [e_gap] => 
            [energy] => 1.396
            [bulk_mod] => 342.1
            [shear_mod] => 282.3
            [vicker_hard] => 41.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 789
            [topology] => 4<sup>3</sup>T83
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3552]
            [space_group] => C2
            [pearson] => mS8
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T83
            [sp_atoms] => 
            [caid] => 174
            [nn] => 1
            [name] => F
            [pressure] => 
            [density] => 2.950
            [e_gap] => 0.6
            [energy] => 
            [bulk_mod] => 297.4
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2004_PhysRev_B_70_045101
            [publ_year] => 2004
            [ref] => 
        )

)

SACADA Database Code: 174

Topology: 4³T83

# of independent nodes (IN): 3
Transitivity: [3552]
Space Group: C2
Pearson: mS8
Coordination Number (CN): 4

Year: 2004

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4³T83 (SACADA #174)		2.978		1.396	342.1	282.3	41.7	SACADA¹
F		2.950	0.6		297.4			doi: 10.1103/PhysRevB.70.045101

Elasticity tensor (kBar)¹

6154.6679	1998.7431	1223.9878	-0.0000	0.0000	-259.9629
1998.7431	7439.5832	619.6140	0.0000	-0.0000	-524.6143
1223.9878	619.6140	9687.4096	-0.0000	0.0000	1783.2703
-0.0000	0.0000	-0.0000	2522.6848	933.2309	0.0000
0.0000	-0.0000	-0.0000	933.2309	2385.5568	0.0000
-259.9629	-524.6143	1783.2703	-0.0000	0.0000	3070.2881

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