SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1885
            [topology] => 4<sup>2</sup>T46-CA
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2663]
            [space_group] => C2221
            [pearson] => oS16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^2T46-CA
            [sp_atoms] => 
            [caid] => 631
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.487
            [e_gap] => 
            [energy] => 0.501
            [bulk_mod] => 417.2
            [shear_mod] => 484.5
            [vicker_hard] => 91.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1886
            [topology] => 4<sup>2</sup>T46-CA
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2663]
            [space_group] => C2221
            [pearson] => oS16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^2T46-CA
            [sp_atoms] => 
            [caid] => 631
            [nn] => 1
            [name] => 4<sup>2</sup>T46-CA
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2023_ActaCrystB_79
            [publ_year] => 2023
            [ref] => doi:&nbsp;<a href="http://doi.org/10.1107/S205252062300255X" target="_blank">10.1107/S205252062300255X</a>
        )

)

SACADA Database Code: 631

Topology: 4²T46-CA

# of independent nodes (IN): 2
Transitivity: [2663]
Space Group: C2221
Pearson: oS16
Coordination Number (CN): 4

Year: 2023

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4²T46-CA (SACADA #631)		3.487		0.501	417.2	484.5	91.5	SACADA¹
4²T46-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

10663.3252	222.6915	1270.5419	0.0000	0.0000	0.0000
222.6915	12357.6234	204.5934	-0.0000	-0.0000	0.0000
1270.5419	204.5934	11142.9031	-0.0000	-0.0000	0.0000
0.0000	-0.0000	-0.0000	4136.1425	0.0000	-0.0000
0.0000	0.0000	0.0000	0.0000	4643.3211	-0.0000
0.0000	0.0000	-0.0000	-0.0000	-0.0000	4803.0197

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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© 2016 – 2025 SCTMS

Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976