SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1833
            [topology] => 4<sup>3</sup>T181-CA
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3883]
            [space_group] => Pnnm
            [pearson] => oP24
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^3T181-CA
            [sp_atoms] => 
            [caid] => 605
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.176
            [e_gap] => 
            [energy] => 0.406
            [bulk_mod] => 368.1
            [shear_mod] => 339.1
            [vicker_hard] => 57.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1834
            [topology] => 4<sup>3</sup>T181-CA
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3883]
            [space_group] => Pnnm
            [pearson] => oP24
            [cn] => 4
            [Year] => 2021
            [cn_sort] => 004-
            [topology_str] => 4^3T181-CA
            [sp_atoms] => 
            [caid] => 605
            [nn] => 1
            [name] => 4<sup>3</sup>T181-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: 605

Topology: 4³T181-CA

# of independent nodes (IN): 3
Transitivity: [3883]
Space Group: Pnnm
Pearson: oP24
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
4³T181-CA (SACADA #605)		3.176		0.406	368.1	339.1	57.3	SACADA¹
4³T181-CA								doi: 10.1038/s41524-021-00491-y

Elasticity tensor (kBar)¹

9750.1833	1137.0473	1504.5232	-0.0000	-0.0000	-0.0000
1137.0473	9126.8101	1619.8788	0.0000	-0.0000	0.0000
1504.5232	1619.8788	6201.1747	0.0000	0.0000	-0.0000
-0.0000	0.0000	0.0000	4302.9739	0.0000	-0.0000
0.0000	-0.0000	0.0000	0.0000	2944.6450	0.0000
0.0000	0.0000	-0.0000	-0.0000	0.0000	3108.7186

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