SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1855
            [topology] => cbs-4<sup>2</sup>-Cmcm-2
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2553]
            [space_group] => Cmcm
            [pearson] => oS16
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => cbs-4^2-Cmcm-2
            [sp_atoms] => 
            [caid] => 616
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.071
            [e_gap] => 
            [energy] => 0.757
            [bulk_mod] => 337.5
            [shear_mod] => 280.5
            [vicker_hard] => 41.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1856
            [topology] => cbs-4<sup>2</sup>-Cmcm-2
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2553]
            [space_group] => Cmcm
            [pearson] => oS16
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => cbs-4^2-Cmcm-2
            [sp_atoms] => 
            [caid] => 616
            [nn] => 1
            [name] => cbs-4<sup>2</sup>-Cmcm-2
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2021_npjComputMater_7_15
            [publ_year] => 2021
            [ref] => doi:&nbsp;<a href="http://doi.org/10.1038/s41524-021-00491-y" target="_blank">10.1038/s41524-021-00491-y</a>
        )

)

SACADA Database Code: 616

Topology: cbs-4²-Cmcm-2

# of independent nodes (IN): 2
Transitivity: [2553]
Space Group: Cmcm
Pearson: oS16
Coordination Number (CN): 4

Year: 2021

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
cbs-4²-Cmcm-2 (SACADA #616)		3.071		0.757	337.5	280.5	41.9	SACADA¹
cbs-4²-Cmcm-2								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

8648.3268	941.8748	813.6351	0.0000	0.0000	0.0000
941.8748	11328.8353	1067.7806	0.0000	-0.0000	0.0000
813.6351	1067.7806	10406.8232	0.0000	0.0000	-0.0000
0.0000	0.0000	0.0000	3719.9442	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	4874.7424	0.0000
0.0000	0.0000	-0.0000	0.0000	0.0000	3033.6879

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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© 2016 – 2025 SCTMS

Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976