SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1805
            [topology] => 4<sup>3</sup>T167-CA
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3794]
            [space_group] => P42/mmc
            [pearson] => tP32
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^3T167-CA
            [sp_atoms] => 
            [caid] => 591
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.695
            [e_gap] => 
            [energy] => 1.043
            [bulk_mod] => 220.9
            [shear_mod] => 98.8
            [vicker_hard] => 13.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1806
            [topology] => 4<sup>3</sup>T167-CA
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3794]
            [space_group] => P42/mmc
            [pearson] => tP32
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^3T167-CA
            [sp_atoms] => 
            [caid] => 591
            [nn] => 1
            [name] => 4<sup>3</sup>T167-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: 591

Topology: 4³T167-CA

# of independent nodes (IN): 3
Transitivity: [3794]
Space Group: P42/mmc
Pearson: tP32
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
4³T167-CA (SACADA #591)		2.695		1.043	220.9	98.8	13.6	SACADA¹
4³T167-CA								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

3572.8248	582.4900	1451.9033	0.0000	0.0000	0.0000
582.4900	3572.8248	1451.9033	-0.0000	-0.0000	-0.0000
1451.9033	1451.9033	7469.1990	-0.0000	-0.0000	0.0000
0.0000	-0.0000	-0.0000	381.8854	-0.0000	0.0000
0.0000	-0.0000	0.0000	-0.0000	861.3481	0.0000
0.0000	-0.0000	0.0000	0.0000	0.0000	861.3481

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