SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1525
            [topology] => mbc-4,4-Imma
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2552]
            [space_group] => Imma
            [pearson] => oI16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => mbc-4,4-Imma
            [sp_atoms] => 
            [caid] => 451
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.307
            [e_gap] => 
            [energy] => 0.853
            [bulk_mod] => 383.9
            [shear_mod] => 398.2
            [vicker_hard] => 72.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1526
            [topology] => mbc-4,4-Imma
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2552]
            [space_group] => Imma
            [pearson] => oI16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => mbc-4,4-Imma
            [sp_atoms] => 
            [caid] => 451
            [nn] => 1
            [name] => G158
            [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: 451

Topology: mbc-4,4-Imma

# of independent nodes (IN): 2
Transitivity: [2552]
Space Group: Imma
Pearson: oI16
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
mbc-4,4-Imma (SACADA #451)		3.307		0.853	383.9	398.2	72.8	SACADA¹
G158								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9367.8759	552.9831	2022.4297	0.0000	0.0000	-149.1500
552.9831	10569.3096	623.6750	-0.0000	0.0000	-18.8881
2022.4297	623.6750	8257.4487	-0.0000	0.0000	617.0891
0.0000	-0.0000	-0.0000	3926.8773	-172.0680	0.0000
0.0000	0.0000	0.0000	-172.0680	4328.5027	-0.0000
-149.1500	-18.8881	617.0891	0.0000	-0.0000	3521.3944

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