SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1657
            [topology] => 4<sup>2</sup>T267
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2795]
            [space_group] => Ibam
            [pearson] => oI32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T267
            [sp_atoms] => 
            [caid] => 517
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.370
            [e_gap] => 
            [energy] => 0.793
            [bulk_mod] => 396.1
            [shear_mod] => 441.5
            [vicker_hard] => 82.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1658
            [topology] => 4<sup>2</sup>T267
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2795]
            [space_group] => Ibam
            [pearson] => oI32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T267
            [sp_atoms] => 
            [caid] => 517
            [nn] => 1
            [name] => G234
            [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: 517

Topology: 4²T267

# of independent nodes (IN): 2
Transitivity: [2795]
Space Group: Ibam
Pearson: oI32
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
4²T267 (SACADA #517)		3.370		0.793	396.1	441.5	82.6	SACADA¹
G234								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8761.5881	1890.8000	98.4755	-0.0000	-0.0000	-0.0000
1890.8000	10289.3041	157.9159	-0.0000	-0.0000	-0.0000
98.4755	157.9159	12429.7589	-0.0000	0.0000	-0.0000
-0.0000	-0.0000	-0.0000	4489.7018	-0.0000	0.0000
-0.0000	0.0000	0.0000	0.0000	4210.6803	0.0000
-0.0000	-0.0000	0.0000	0.0000	0.0000	3901.2728

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