SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1593
            [topology] => 4<sup>3</sup>T185
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3774]
            [space_group] => C2221
            [pearson] => oS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T185
            [sp_atoms] => 
            [caid] => 485
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.500
            [e_gap] => 
            [energy] => 0.990
            [bulk_mod] => 407.1
            [shear_mod] => 475.9
            [vicker_hard] => 89.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1594
            [topology] => 4<sup>3</sup>T185
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3774]
            [space_group] => C2221
            [pearson] => oS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T185
            [sp_atoms] => 
            [caid] => 485
            [nn] => 1
            [name] => G194
            [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: 485

Topology: 4³T185

# of independent nodes (IN): 3
Transitivity: [3774]
Space Group: C2221
Pearson: oS20
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
4³T185 (SACADA #485)		3.500		0.990	407.1	475.9	89.9	SACADA¹
G194								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

11173.4130	1128.5121	255.8277	0.0000	0.0000	-0.0000
1128.5121	10424.7146	271.6628	0.0000	0.0000	0.0000
255.8277	271.6628	11741.2593	-0.0000	0.0000	-0.0000
0.0000	0.0000	-0.0000	4654.5007	0.0000	-0.0000
0.0000	0.0000	0.0000	0.0000	4081.1146	0.0000
-0.0000	0.0000	-0.0000	-0.0000	-0.0000	4642.2422

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