SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1485
            [topology] => 4<sup>9</sup>T8
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(16)(16)9]
            [space_group] => C2
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>9</sup>T8
            [sp_atoms] => 
            [caid] => 431
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.380
            [e_gap] => 
            [energy] => 0.978
            [bulk_mod] => 380.5
            [shear_mod] => 419.0
            [vicker_hard] => 78.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1486
            [topology] => 4<sup>9</sup>T8
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(16)(16)9]
            [space_group] => C2
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>9</sup>T8
            [sp_atoms] => 
            [caid] => 431
            [nn] => 1
            [name] => G131
            [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: 431

Topology: 4⁹T8

# of independent nodes (IN): 9
Transitivity: [9(16)(16)9]
Space Group: C2
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
4⁹T8 (SACADA #431)		3.380		0.978	380.5	419.0	78.2	SACADA¹
G131								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8770.8113	1397.1632	1001.8698	-0.0000	-0.0000	-730.0256
1397.1632	8969.2845	1181.6179	0.0000	0.0000	223.4458
1001.8698	1181.6179	9343.1563	-0.0000	0.0000	-904.2722
-0.0000	0.0000	-0.0000	4779.8684	-306.0686	0.0000
-0.0000	0.0000	0.0000	-306.0686	4693.8794	0.0000
-730.0256	223.4458	-904.2722	0.0000	0.0000	3754.7029

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