SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 489
            [topology] => twt
            [link_rcsr] => http://rcsr.net/nets/twt
            [in_col] => 1
            [transitivity] => -
            [space_group] => P6222
            [pearson] => hP6
            [cn] => 3
            [Year] => 2001
            [cn_sort] => 003-
            [topology_str] => twt
            [sp_atoms] => 
            [caid] => 90
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.395
            [e_gap] => 
            [energy] => 1.384
            [bulk_mod] => -
            [shear_mod] => -
            [vicker_hard] => -
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 490
            [topology] => twt
            [link_rcsr] => http://rcsr.net/nets/twt
            [in_col] => 1
            [transitivity] => -
            [space_group] => P6222
            [pearson] => hP6
            [cn] => 3
            [Year] => 2001
            [cn_sort] => 003-
            [topology_str] => twt
            [sp_atoms] => 
            [caid] => 90
            [nn] => 1
            [name] => 6(3)1-06
            [pressure] => 
            [density] => 3.41
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2001_ChemPhysLet_337_36
            [publ_year] => 2001
            [ref] => 
        )

)

SACADA Database Code: 90

Topology: twt

# of independent nodes (IN): 1
Transitivity: -
Space Group: P6222
Pearson: hP6
Coordination Number (CN): 3

Year: 2001

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
twt (SACADA #90)		3.395		1.384	-	-	-	SACADA¹
6(3)1-06		3.41						doi: 10.1016/S0009-2614(01)00126-9

Elasticity tensor (kBar)¹

10085.0979	1497.6720	1980.2165	0.0000	-0.0000	-0.0000
1497.6720	10085.0979	1980.2165	0.0000	0.0000	-0.0000
1980.2165	1980.2165	5314.2930	0.0000	-0.0000	0.0000
0.0000	0.0000	0.0000	4293.7130	0.0000	0.0000
0.0000	0.0000	-0.0000	0.0000	-2487.5063	-0.0000
-0.0000	-0.0000	0.0000	0.0000	-0.0000	-2487.5067

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