SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1871
            [topology] => sqc8102
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2564]
            [space_group] => I4/mmm
            [pearson] => tI32
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => sqc8102
            [sp_atoms] => 
            [caid] => 624
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.370
            [e_gap] => 
            [energy] => 1.469
            [bulk_mod] => 161.9
            [shear_mod] => 113.4
            [vicker_hard] => 13.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1872
            [topology] => sqc8102
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2564]
            [space_group] => I4/mmm
            [pearson] => tI32
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => sqc8102
            [sp_atoms] => 
            [caid] => 624
            [nn] => 1
            [name] => sqc8102
            [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: 624

Topology: sqc8102

# of independent nodes (IN): 2
Transitivity: [2564]
Space Group: I4/mmm
Pearson: tI32
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
sqc8102 (SACADA #624)		2.370		1.469	161.9	113.4	13.3	SACADA¹
sqc8102								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

1862.3432	651.2879	1378.0185	-0.0000	0.0000	0.0000
651.2879	1862.3432	1378.0185	-0.0000	-0.0000	0.0000
1378.0185	1378.0185	7304.6981	-0.0000	-0.0000	0.0000
-0.0000	-0.0000	-0.0000	1218.1556	0.0000	0.0000
0.0000	0.0000	0.0000	-0.0000	1241.3698	0.0000
0.0000	0.0000	0.0000	0.0000	0.0000	1241.3699

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