SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 499
            [topology] => dmd
            [link_rcsr] => http://rcsr.net/nets/dmd
            [in_col] => 2
            [transitivity] => [2232]
            [space_group] => P42/mmc
            [pearson] => tP6
            [cn] => 3, 4 (2:1)
            [Year] => 2013
            [cn_sort] => 003-004-002-001-
            [topology_str] => dmd
            [sp_atoms] => 
            [caid] => 94
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.297
            [e_gap] => 
            [energy] => 0.660
            [bulk_mod] => 260.9
            [shear_mod] => 82.9
            [vicker_hard] => 12.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 500
            [topology] => dmd
            [link_rcsr] => http://rcsr.net/nets/dmd
            [in_col] => 2
            [transitivity] => [2232]
            [space_group] => P42/mmc
            [pearson] => tP6
            [cn] => 3, 4 (2:1)
            [Year] => 2013
            [cn_sort] => 003-004-002-001-
            [topology_str] => dmd
            [sp_atoms] => 
            [caid] => 94
            [nn] => 1
            [name] => Exocyclo-butadieneite
            [pressure] => 
            [density] => 2.27
            [e_gap] => 0.5
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_JMathChem51_868_Exocyclobutadieneite
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 94

Topology: dmd

# of independent nodes (IN): 2
Transitivity: [2232]
Space Group: P42/mmc
Pearson: tP6
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
dmd (SACADA #94)		2.297		0.660	260.9	82.9	12.6	SACADA¹
Exocyclo-butadieneite		2.27	0.5					doi: 10.1007/s10910-012-0115-6

Elasticity tensor (kBar)¹

5994.7936	279.7160	952.6697	0.0000	0.0000	-0.0000
279.7160	5994.7936	952.6697	0.0000	-0.0000	0.0000
952.6697	952.6697	7362.5612	-0.0000	0.0000	-0.0000
0.0000	0.0000	-0.0000	66.7854	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	594.3927	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	594.3927

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