SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 619
            [topology] => 3,4T157
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2465]
            [space_group] => P6/mmm
            [pearson] => hP24
            [cn] => 3, 4 (1:1)
            [Year] => 2002
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3,4T157
            [sp_atoms] => 
            [caid] => 132
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.660
            [e_gap] => 
            [energy] => 1.007
            [bulk_mod] => 301.9
            [shear_mod] => 244.9
            [vicker_hard] => 35.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 620
            [topology] => 3,4T157
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2465]
            [space_group] => P6/mmm
            [pearson] => hP24
            [cn] => 3, 4 (1:1)
            [Year] => 2002
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3,4T157
            [sp_atoms] => 
            [caid] => 132
            [nn] => 1
            [name] => Polymerized carbon (6,0)Nanotub
            [pressure] => 2-5
            [density] => 
            [e_gap] => 1.27
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2002_PhysSolSt_44_623
            [publ_year] => 2002
            [ref] => 
        )

)

SACADA Database Code: 132

Topology: 3,4T157

# of independent nodes (IN): 2
Transitivity: [2465]
Space Group: P6/mmm
Pearson: hP24
Coordination Number (CN): 3, 4 (1:1)

Year: 2002

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3,4T157 (SACADA #132)		2.660		1.007	301.9	244.9	35.3	SACADA¹
Polymerized carbon (6,0)Nanotub	2-5		1.27					doi: 10.1134/1.1470541

Elasticity tensor (kBar)¹

5461.3169	1746.1139	983.2960	0.0000	0.0000	-0.0000
1746.1139	5461.3169	983.2960	0.0000	0.0000	0.0000
983.2960	983.2960	9242.4415	0.0000	0.0000	0.0000
0.0000	0.0000	0.0000	1857.6015	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	2659.5483	0.0000
-0.0000	0.0000	0.0000	0.0000	0.0000	2659.5483

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