SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1379
            [topology] => 4<sup>3</sup>T173
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3883]
            [space_group] => Ima2
            [pearson] => oI24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T173
            [sp_atoms] => 
            [caid] => 378
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.234
            [e_gap] => 
            [energy] => 0.875
            [bulk_mod] => 375.2
            [shear_mod] => 381.2
            [vicker_hard] => 69.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1380
            [topology] => 4<sup>3</sup>T173
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3883]
            [space_group] => Ima2
            [pearson] => oI24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T173
            [sp_atoms] => 
            [caid] => 378
            [nn] => 1
            [name] => G58
            [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: 378

Topology: 4³T173

# of independent nodes (IN): 3
Transitivity: [3883]
Space Group: Ima2
Pearson: oI24
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
4³T173 (SACADA #378)		3.234		0.875	375.2	381.2	69.0	SACADA¹
G58								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9929.7040	549.3555	630.1286	-0.0000	0.0000	0.0000
549.3555	8991.8924	943.4796	-0.0000	0.0000	0.0000
630.1286	943.4796	10697.2747	0.0000	-0.0000	0.0000
-0.0000	0.0000	0.0000	3440.5281	-0.0000	0.0000
0.0000	0.0000	-0.0000	-0.0000	3140.0636	-0.0000
0.0000	0.0000	0.0000	0.0000	-0.0000	3563.3477

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