SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1869
            [topology] => sqc5570
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2453]
            [space_group] => I4/mmm
            [pearson] => tI24
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => sqc5570
            [sp_atoms] => 
            [caid] => 623
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.474
            [e_gap] => 
            [energy] => 1.230
            [bulk_mod] => 209.4
            [shear_mod] => 155.0
            [vicker_hard] => 19.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1870
            [topology] => sqc5570
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2453]
            [space_group] => I4/mmm
            [pearson] => tI24
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => sqc5570
            [sp_atoms] => 
            [caid] => 623
            [nn] => 1
            [name] => sqc5570
            [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: 623

Topology: sqc5570

# of independent nodes (IN): 2
Transitivity: [2453]
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
sqc5570 (SACADA #623)		2.474		1.230	209.4	155.0	19.4	SACADA¹
sqc5570								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

2707.5823	1042.4805	1723.3121	0.0000	-0.0000	-0.0000
1042.4805	2707.5823	1723.3121	-0.0000	0.0000	0.0000
1723.3121	1723.3121	6477.9841	0.0000	0.0000	0.0000
-0.0000	-0.0000	0.0000	1777.9970	0.0000	0.0000
-0.0000	0.0000	0.0000	0.0000	2051.0895	0.0000
-0.0000	0.0000	0.0000	0.0000	0.0000	2051.0894

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 – 2024 SCTMS

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