SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1867
            [topology] => sqc5270
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => I4/mmm
            [pearson] => tI24
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => sqc5270
            [sp_atoms] => 
            [caid] => 622
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.413
            [e_gap] => 
            [energy] => 0.929
            [bulk_mod] => 117.3
            [shear_mod] => 104.2
            [vicker_hard] => 16.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1868
            [topology] => sqc5270
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => I4/mmm
            [pearson] => tI24
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => sqc5270
            [sp_atoms] => 
            [caid] => 622
            [nn] => 1
            [name] => sqc5270
            [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: 622

Topology: sqc5270

# of independent nodes (IN): 2
Transitivity: [2442]
Space Group: I4/mmm
Pearson: tI24
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
sqc5270 (SACADA #622)		2.413		0.929	117.3	104.2	16.9	SACADA¹
sqc5270								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

3871.4994	2716.9409	-123.6721	-0.0000	0.0000	-0.0000
2716.9409	3871.4994	-123.6721	0.0000	-0.0000	0.0000
-123.6721	-123.6721	8446.6401	0.0000	0.0000	-0.0000
-0.0000	-0.0000	0.0000	1119.8773	0.0000	-0.0000
0.0000	-0.0000	0.0000	0.0000	2362.1028	0.0000
-0.0000	0.0000	-0.0000	-0.0000	0.0000	2362.1028

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