SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1815
            [topology] => 4<sup>3</sup>T172-CA
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3(10)(10)4]
            [space_group] => P42/nmc
            [pearson] => tP48
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^3T172-CA
            [sp_atoms] => 
            [caid] => 596
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.972
            [e_gap] => 
            [energy] => 0.694
            [bulk_mod] => 306.1
            [shear_mod] => 242.1
            [vicker_hard] => 33.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1816
            [topology] => 4<sup>3</sup>T172-CA
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3(10)(10)4]
            [space_group] => P42/nmc
            [pearson] => tP48
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^3T172-CA
            [sp_atoms] => 
            [caid] => 596
            [nn] => 1
            [name] => 4<sup>3</sup>T172-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: 596

Topology: 4³T172-CA

# of independent nodes (IN): 3
Transitivity: [3(10)(10)4]
Space Group: P42/nmc
Pearson: tP48
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
4³T172-CA (SACADA #596)		2.972		0.694	306.1	242.1	33.5	SACADA¹
4³T172-CA								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

5550.0676	1305.2179	1398.4211	-0.0000	0.0000	0.0000
1305.2179	5550.0676	1398.4211	0.0000	0.0000	0.0000
1398.4211	1398.4211	8854.7592	0.0000	-0.0000	0.0000
-0.0000	0.0000	-0.0000	1942.5688	0.0000	0.0000
0.0000	0.0000	-0.0000	0.0000	2545.1226	0.0000
0.0000	0.0000	0.0000	0.0000	0.0000	2545.1226

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