SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1555
            [topology] => 4<sup>8</sup>T42
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(13)5]
            [space_group] => Cc
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T42
            [sp_atoms] => 
            [caid] => 466
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.418
            [e_gap] => 
            [energy] => 0.945
            [bulk_mod] => 400.0
            [shear_mod] => 443.5
            [vicker_hard] => 82.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1556
            [topology] => 4<sup>8</sup>T42
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(13)5]
            [space_group] => Cc
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T42
            [sp_atoms] => 
            [caid] => 466
            [nn] => 1
            [name] => G174
            [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: 466

Topology: 4⁸T42

# of independent nodes (IN): 8
Transitivity: [8(16)(13)5]
Space Group: Cc
Pearson: mS32
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
4⁸T42 (SACADA #466)		3.418		0.945	400.0	443.5	82.9	SACADA¹
G174								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10381.0759	1177.4502	648.6983	-0.0000	0.0000	249.4617
1177.4502	10396.6275	806.8850	-0.0000	0.0000	74.3390
648.6983	806.8850	9985.6106	-0.0000	0.0000	-71.0195
-0.0000	-0.0000	-0.0000	4481.2131	-149.7456	0.0000
0.0000	0.0000	0.0000	-149.7456	4467.5288	-0.0000
249.4617	74.3390	-71.0195	0.0000	-0.0000	3901.6100

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