SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1501
            [topology] => 4<sup>6</sup>T34
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(13)(13)4]
            [space_group] => P-1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T34
            [sp_atoms] => 
            [caid] => 439
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.360
            [e_gap] => 
            [energy] => 1.143
            [bulk_mod] => 359.0
            [shear_mod] => 386.1
            [vicker_hard] => 71.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1502
            [topology] => 4<sup>6</sup>T34
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(13)(13)4]
            [space_group] => P-1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T34
            [sp_atoms] => 
            [caid] => 439
            [nn] => 1
            [name] => G142
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 439

Topology: 4⁶T34

# of independent nodes (IN): 6
Transitivity: [6(13)(13)4]
Space Group: P-1
Pearson: aP12
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁶T34 (SACADA #439)		3.360		1.143	359.0	386.1	71.5	SACADA¹
G142								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10689.6027	673.9238	931.3330	-750.9313	103.6396	109.8196
673.9238	8934.7323	1064.6977	-58.1832	4.7508	-36.9171
931.3330	1064.6977	7573.5199	152.5342	-234.7017	-384.1332
-750.9313	-58.1832	152.5342	4567.4348	-57.6447	86.4838
103.6396	4.7508	-234.7017	-57.6447	2703.4038	106.9869
109.8196	-36.9171	-384.1332	86.4838	106.9869	4308.7211

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