SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1609
            [topology] => 4<sup>8</sup>T47
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(13)(11)6]
            [space_group] => P21/m
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T47
            [sp_atoms] => 
            [caid] => 493
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.366
            [e_gap] => 
            [energy] => 0.822
            [bulk_mod] => 390.2
            [shear_mod] => 416.9
            [vicker_hard] => 77.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1610
            [topology] => 4<sup>8</sup>T47
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(13)(11)6]
            [space_group] => P21/m
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T47
            [sp_atoms] => 
            [caid] => 493
            [nn] => 1
            [name] => G205
            [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: 493

Topology: 4⁸T47

# of independent nodes (IN): 8
Transitivity: [8(13)(11)6]
Space Group: P21/m
Pearson: mP16
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
4⁸T47 (SACADA #493)		3.366		0.822	390.2	416.9	77.0	SACADA¹
G205								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10755.9170	623.4229	994.9478	-0.0000	-0.0000	-204.8478
623.4229	10699.3127	598.9951	-0.0000	0.0000	220.1143
994.9478	598.9951	9296.7758	-0.0000	-0.0000	-263.6163
-0.0000	-0.0000	-0.0000	4400.9522	130.2136	0.0000
-0.0000	0.0000	-0.0000	130.2136	3863.2087	0.0000
-204.8478	220.1143	-263.6163	0.0000	0.0000	3295.1143

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