SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1362
            [topology] => bcq
            [link_rcsr] => http://rcsr.net/nets/bcq
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => Fmmm
            [pearson] => oF24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => bcq
            [sp_atoms] => 
            [caid] => 370
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.296
            [e_gap] => 
            [energy] => 0.901
            [bulk_mod] => 383.5
            [shear_mod] => 402.8
            [vicker_hard] => 74.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1363
            [topology] => bcq
            [link_rcsr] => http://rcsr.net/nets/bcq
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => Fmmm
            [pearson] => oF24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => bcq
            [sp_atoms] => 
            [caid] => 370
            [nn] => 1
            [name] => G28
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 370

Topology: bcq

# of independent nodes (IN): 2
Transitivity: [2442]
Space Group: Fmmm
Pearson: oF24
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
bcq (SACADA #370)		3.296		0.901	383.5	402.8	74.0	SACADA¹
G28								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10605.6918	190.4052	784.5065	-0.0000	-0.0000	-0.0000
190.4052	9333.2384	2670.7367	-0.0000	-0.0000	-0.0000
784.5065	2670.7367	7373.6718	0.0000	0.0000	0.0000
-0.0000	-0.0000	0.0000	3782.6566	0.0000	-0.0000
-0.0000	-0.0000	0.0000	0.0000	5053.8499	0.0000
-0.0000	-0.0000	0.0000	-0.0000	0.0000	3946.5036

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