SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1851
            [topology] => att
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2662]
            [space_group] => Pmma
            [pearson] => oP12
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => att
            [sp_atoms] => 
            [caid] => 614
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.802
            [e_gap] => 
            [energy] => 0.749
            [bulk_mod] => 306.0
            [shear_mod] => 213.0
            [vicker_hard] => 24.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1852
            [topology] => att
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2662]
            [space_group] => Pmma
            [pearson] => oP12
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => att
            [sp_atoms] => 
            [caid] => 614
            [nn] => 1
            [name] => att
            [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: 614

Topology: att

# of independent nodes (IN): 2
Transitivity: [2662]
Space Group: Pmma
Pearson: oP12
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
att (SACADA #614)		2.802		0.749	306.0	213.0	24.9	SACADA¹
att								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

3977.8769	1708.2803	2212.1191	0.0000	-0.0000	0.0000
1708.2803	7027.2292	1709.0599	-0.0000	0.0000	-0.0000
2212.1191	1709.0599	5881.2873	0.0000	-0.0000	0.0000
-0.0000	-0.0000	0.0000	2398.2323	-0.0000	0.0000
-0.0000	0.0000	-0.0000	-0.0000	2061.5110	-0.0000
0.0000	-0.0000	0.0000	-0.0000	0.0000	2917.7769

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