SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1859
            [topology] => cjh41
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2575]
            [space_group] => I4/mmm
            [pearson] => tI32
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => cjh41
            [sp_atoms] => 
            [caid] => 618
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.094
            [e_gap] => 
            [energy] => 0.545
            [bulk_mod] => 352.6
            [shear_mod] => 314.1
            [vicker_hard] => 51.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1860
            [topology] => cjh41
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2575]
            [space_group] => I4/mmm
            [pearson] => tI32
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => cjh41
            [sp_atoms] => 
            [caid] => 618
            [nn] => 1
            [name] => cjh41
            [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: 618

Topology: cjh41

# of independent nodes (IN): 2
Transitivity: [2575]
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
cjh41 (SACADA #618)		3.094		0.545	352.6	314.1	51.3	SACADA¹
cjh41								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

6813.8754	1520.6728	1395.5948	0.0000	0.0000	-0.0000
1520.6728	6813.8754	1395.5948	0.0000	0.0000	-0.0000
1395.5948	1395.5948	9858.6641	-0.0000	0.0000	0.0000
0.0000	0.0000	-0.0000	2713.0032	0.0000	-0.0000
0.0000	-0.0000	0.0000	0.0000	3390.9979	0.0000
0.0000	-0.0000	-0.0000	-0.0000	0.0000	3390.9978

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