SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1703
            [topology] => 4<sup>2</sup>T39-CA
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2663]
            [space_group] => Immm
            [pearson] => oI24
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^2T39-CA
            [sp_atoms] => 
            [caid] => 540
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.883
            [e_gap] => 
            [energy] => 0.676
            [bulk_mod] => 273.2
            [shear_mod] => 240.2
            [vicker_hard] => 38.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1704
            [topology] => 4<sup>2</sup>T39-CA
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2663]
            [space_group] => Immm
            [pearson] => oI24
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^2T39-CA
            [sp_atoms] => 
            [caid] => 540
            [nn] => 1
            [name] => 4<sup>2</sup>T39-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: 540

Topology: 4²T39-CA

# of independent nodes (IN): 2
Transitivity: [2663]
Space Group: Immm
Pearson: oI24
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
4²T39-CA (SACADA #540)		2.883		0.676	273.2	240.2	38.6	SACADA¹
4²T39-CA								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

8009.1048	1341.0474	1365.5167	0.0000	0.0000	-0.0000
1341.0474	2701.6031	1669.4920	-0.0000	-0.0000	-0.0000
1365.5167	1669.4920	8342.8886	0.0000	-0.0000	0.0000
0.0000	-0.0000	0.0000	2173.6995	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	2767.7938	0.0000
-0.0000	-0.0000	0.0000	0.0000	0.0000	3284.0808

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