SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1707
            [topology] => 4<sup>2</sup>T42-CA
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2774]
            [space_group] => I41/amd
            [pearson] => tI64
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^2T42-CA
            [sp_atoms] => 
            [caid] => 542
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.778
            [e_gap] => 
            [energy] => 0.971
            [bulk_mod] => 250.1
            [shear_mod] => 158.4
            [vicker_hard] => 18.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1708
            [topology] => 4<sup>2</sup>T42-CA
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2774]
            [space_group] => I41/amd
            [pearson] => tI64
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^2T42-CA
            [sp_atoms] => 
            [caid] => 542
            [nn] => 1
            [name] => 4<sup>2</sup>T42-CA
            [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: 542

Topology: 4²T42-CA

# of independent nodes (IN): 2
Transitivity: [2774]
Space Group: I41/amd
Pearson: tI64
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
4²T42-CA (SACADA #542)		2.778		0.971	250.1	158.4	18.0	SACADA¹
4²T42-CA								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

3939.9015	1029.3476	1514.7582	0.0000	0.0000	0.0000
1029.3476	3939.9015	1514.7582	-0.0000	-0.0000	-0.0000
1514.7582	1514.7582	7821.6408	-0.0000	0.0000	0.0000
-0.0000	-0.0000	0.0000	1282.4715	0.0000	-0.0000
0.0000	-0.0000	0.0000	-0.0000	1505.1601	0.0000
-0.0000	-0.0000	0.0000	-0.0000	0.0000	1505.1601

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