SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1372
            [topology] => jbw
            [link_rcsr] => http://rcsr.net/nets/jbw
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => Pmma
            [pearson] => oP6
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => jbw
            [sp_atoms] => 
            [caid] => 375
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.226
            [e_gap] => 
            [energy] => 0.932
            [bulk_mod] => 368.1
            [shear_mod] => 354.9
            [vicker_hard] => 62.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1373
            [topology] => jbw
            [link_rcsr] => http://rcsr.net/nets/jbw
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => Pmma
            [pearson] => oP6
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => jbw
            [sp_atoms] => 
            [caid] => 375
            [nn] => 1
            [name] => G51
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1374
            [topology] => jbw
            [link_rcsr] => http://rcsr.net/nets/jbw
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => Pmma
            [pearson] => oP6
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => jbw
            [sp_atoms] => 
            [caid] => 375
            [nn] => 2
            [name] => D-carbon
            [pressure] => 63.7
            [density] => 3.20
            [e_gap] => 4.33
            [energy] => 
            [bulk_mod] => 369
            [shear_mod] => 
            [vicker_hard] => 86.58
            [ref_file] => /References/2018_JChemPhys_149_114702
            [publ_year] => 2018
            [ref] => 
        )

)

SACADA Database Code: 375

Topology: jbw

# of independent nodes (IN): 2
Transitivity: [2442]
Space Group: Pmma
Pearson: oP6
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
jbw (SACADA #375)		3.226		0.932	368.1	354.9	62.3	SACADA¹
G51								doi: 10.1002/cphc.201700151
D-carbon	63.7	3.20	4.33		369		86.58	doi: 10.1063/1.5037380

Elasticity tensor (kBar)¹

7293.3153	499.9487	2381.5199	-0.0000	0.0000	0.0269
499.9487	10286.5018	617.5529	-0.0000	0.0000	0.0020
2381.5199	617.5529	8655.8603	0.0000	-0.0000	0.0293
-0.0000	-0.0000	0.0000	4072.4063	0.0135	-0.0000
0.0000	0.0000	-0.0000	0.0135	3636.2418	0.0000
0.0269	0.0020	0.0293	-0.0000	0.0000	2851.4379

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