SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1589
            [topology] => 4<sup>6</sup>T41
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)(10)5]
            [space_group] => C2
            [pearson] => mS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T41
            [sp_atoms] => 
            [caid] => 483
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.274
            [e_gap] => 
            [energy] => 1.209
            [bulk_mod] => 365.8
            [shear_mod] => 367.7
            [vicker_hard] => 66.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1590
            [topology] => 4<sup>6</sup>T41
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)(10)5]
            [space_group] => C2
            [pearson] => mS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T41
            [sp_atoms] => 
            [caid] => 483
            [nn] => 1
            [name] => G191
            [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: 483

Topology: 4⁶T41

# of independent nodes (IN): 6
Transitivity: [6(12)(10)5]
Space Group: C2
Pearson: mS20
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
4⁶T41 (SACADA #483)		3.274		1.209	365.8	367.7	66.2	SACADA¹
G191								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9859.2246	826.3119	796.7838	0.0000	-0.0000	384.1477
826.3119	8070.3709	1795.0358	-0.0000	0.0000	-175.0126
796.7838	1795.0358	8177.6994	0.0000	-0.0000	218.0405
0.0000	-0.0000	0.0000	3723.6756	222.3873	0.0000
-0.0000	0.0000	0.0000	222.3873	3398.3445	0.0000
384.1477	-175.0126	218.0405	0.0000	0.0000	3816.1068

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