SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1471
            [topology] => 4<sup>8</sup>T33
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(19)(12)3]
            [space_group] => P-1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T33
            [sp_atoms] => 
            [caid] => 424
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.411
            [e_gap] => 
            [energy] => 0.963
            [bulk_mod] => 384.8
            [shear_mod] => 440.5
            [vicker_hard] => 82.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1472
            [topology] => 4<sup>8</sup>T33
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(19)(12)3]
            [space_group] => P-1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T33
            [sp_atoms] => 
            [caid] => 424
            [nn] => 1
            [name] => G124
            [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: 424

Topology: 4⁸T33

# of independent nodes (IN): 8
Transitivity: [8(19)(12)3]
Space Group: P-1
Pearson: aP16
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
4⁸T33 (SACADA #424)		3.411		0.963	384.8	440.5	82.9	SACADA¹
G124								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9147.8381	1258.5202	1049.7790	-419.1390	-115.4534	-488.7982
1258.5202	9709.9718	602.7033	-584.6571	-183.3269	-4.1902
1049.7790	602.7033	9953.3618	173.0811	531.8542	-282.8831
-419.1390	-584.6571	173.0811	4516.3334	-191.9367	41.1391
-115.4534	-183.3269	531.8542	-191.9367	4164.3975	79.2383
-488.7982	-4.1902	-282.8831	41.1391	79.2383	4796.5585

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