SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 862
            [topology] => 3<sup>2</sup>,4T207
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => R-3m
            [pearson] => hR54
            [cn] => 3, 4 (2:1)
            [Year] => 2015
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T207
            [sp_atoms] => 
            [caid] => 201
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.394
            [e_gap] => 
            [energy] => 0.900
            [bulk_mod] => 268.2
            [shear_mod] => 185.1
            [vicker_hard] => 21.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 863
            [topology] => 3<sup>2</sup>,4T207
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => R-3m
            [pearson] => hR54
            [cn] => 3, 4 (2:1)
            [Year] => 2015
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T207
            [sp_atoms] => 
            [caid] => 201
            [nn] => 1
            [name] => Tri-C54
            [pressure] => 0-20
            [density] => 2.442
            [e_gap] => 1.55
            [energy] => 
            [bulk_mod] => 270.1
            [shear_mod] => 195.1
            [vicker_hard] => 26.6
            [ref_file] => /References/2015_Carbon_91_518
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 201

Topology: 3²,4T207

# of independent nodes (IN): 3
Transitivity: -
Space Group: R-3m
Pearson: hR54
Coordination Number (CN): 3, 4 (2:1)

Year: 2015

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4T207 (SACADA #201)		2.394		0.900	268.2	185.1	21.5	SACADA¹
Tri-C54	0-20	2.442	1.55		270.1	195.1	26.6	doi: 10.1016/j.carbon.2015.05.027

Elasticity tensor (kBar)¹

4360.9649	2080.5956	622.3589	-0.0000	106.8656	0.0000
2080.5956	4360.9649	622.3589	0.0000	-106.8656	-0.0000
622.3589	622.3589	9307.0482	0.0000	0.0000	0.0000
-0.0000	0.0000	-0.0000	1140.1846	-0.0000	106.8656
106.8656	-106.8656	-0.0000	0.0000	2076.3346	0.0000
-0.0000	-0.0000	0.0000	106.8656	-0.0000	2076.3346

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