SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1863
            [topology] => deh2
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3786]
            [space_group] => Cmcm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => deh2
            [sp_atoms] => 
            [caid] => 620
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.350
            [e_gap] => 
            [energy] => 0.259
            [bulk_mod] => 405.5
            [shear_mod] => 416.1
            [vicker_hard] => 75.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1864
            [topology] => deh2
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3786]
            [space_group] => Cmcm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => deh2
            [sp_atoms] => 
            [caid] => 620
            [nn] => 1
            [name] => deh2
            [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: 620

Topology: deh2

# of independent nodes (IN): 3
Transitivity: [3786]
Space Group: Cmcm
Pearson: oS32
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
deh2 (SACADA #620)		3.350		0.259	405.5	416.1	75.7	SACADA¹
deh2								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

9078.5567	948.3904	997.3315	-0.0000	0.0000	0.0000
948.3904	11084.2857	1104.0398	-0.0000	0.0000	0.0000
997.3315	1104.0398	10363.0568	-0.0000	0.0000	-0.0000
-0.0000	-0.0000	-0.0000	3900.2884	0.0000	0.0000
0.0000	0.0000	0.0000	0.0000	4844.3583	-0.0000
0.0000	0.0000	-0.0000	0.0000	-0.0000	3177.2886

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