SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 636
            [topology] => 3,4T86
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2563]
            [space_group] => P42/mmc
            [pearson] => tP24
            [cn] => 3, 4 (2:1)
            [Year] => 2013
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3,4T86
            [sp_atoms] => 
            [caid] => 139
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.301
            [e_gap] => 
            [energy] => 0.887
            [bulk_mod] => 236.3
            [shear_mod] => 123.2
            [vicker_hard] => 15.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 637
            [topology] => 3,4T86
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2563]
            [space_group] => P42/mmc
            [pearson] => tP24
            [cn] => 3, 4 (2:1)
            [Year] => 2013
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3,4T86
            [sp_atoms] => 
            [caid] => 139
            [nn] => 1
            [name] => 3D (6,0)-II
            [pressure] => 35
            [density] => 
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 231.08
            [shear_mod] => 131.00
            [vicker_hard] => 43.0
            [ref_file] => /References/2013_ScientificReports_3_1331
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 139

Topology: 3,4T86

# of independent nodes (IN): 2
Transitivity: [2563]
Space Group: P42/mmc
Pearson: tP24
Coordination Number (CN): 3, 4 (2:1)

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3,4T86 (SACADA #139)		2.301		0.887	236.3	123.2	15.6	SACADA¹
3D (6,0)-II	35		Metal		231.08	131.00	43.0	doi: 10.1038/srep01331

Elasticity tensor (kBar)¹

2837.8076	2327.6477	821.8776	0.0000	0.0000	0.0000
2327.6477	2837.8076	821.8776	-0.0000	-0.0000	0.0000
821.8776	821.8776	8592.1213	-0.0000	0.0000	0.0000
0.0000	-0.0000	-0.0000	1346.4137	0.0000	-0.0000
0.0000	0.0000	0.0000	0.0000	1742.7645	-0.0000
0.0000	0.0000	0.0000	-0.0000	-0.0000	1742.7643

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