SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1937
            [topology] => 4<sup>4</sup>T22-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(12)(12)5]
            [space_group] => Pbcm
            [pearson] => oP32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T22-CA
            [sp_atoms] => 
            [caid] => 657
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.291
            [e_gap] => 
            [energy] => 0.324
            [bulk_mod] => 387.6
            [shear_mod] => 388.6
            [vicker_hard] => 69.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1938
            [topology] => 4<sup>4</sup>T22-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(12)(12)5]
            [space_group] => Pbcm
            [pearson] => oP32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T22-CA
            [sp_atoms] => 
            [caid] => 657
            [nn] => 1
            [name] => 4<sup>4</sup>T22-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: 657

Topology: 4⁴T22-CA

# of independent nodes (IN): 4
Transitivity: [4(12)(12)5]
Space Group: Pbcm
Pearson: oP32
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
4⁴T22-CA (SACADA #657)		3.291		0.324	387.6	388.6	69.9	SACADA¹
4⁴T22-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

9521.7791	777.5462	596.4717	-0.0000	0.0000	-0.0000
777.5462	10932.4621	521.6946	-0.0000	0.0000	0.0000
596.4717	521.6946	10694.8336	0.0000	-0.0000	0.0000
-0.0000	-0.0000	0.0000	2705.1272	0.0000	0.0000
0.0000	0.0000	0.0000	0.0000	3918.8882	0.0000
-0.0000	0.0000	0.0000	0.0000	0.0000	3537.8219

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