SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 605
            [topology] => sqc3051
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => P42/mmc
            [pearson] => tP12
            [cn] => 3
            [Year] => 2015
            [cn_sort] => 003-
            [topology_str] => sqc3051
            [sp_atoms] => 
            [caid] => 126
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.878
            [e_gap] => 
            [energy] => 1.069
            [bulk_mod] => -
            [shear_mod] => -
            [vicker_hard] => -
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 606
            [topology] => sqc3051
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2442]
            [space_group] => P42/mmc
            [pearson] => tP12
            [cn] => 3
            [Year] => 2015
            [cn_sort] => 003-
            [topology_str] => sqc3051
            [sp_atoms] => 
            [caid] => 126
            [nn] => 1
            [name] => CT-12
            [pressure] => 
            [density] => 1.918
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 201.4
            [shear_mod] => 50.4
            [vicker_hard] => 
            [ref_file] => /References/2015_PhysChemChemPhys_17_13028
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 126

Topology: sqc3051

# of independent nodes (IN): 2
Transitivity: [2442]
Space Group: P42/mmc
Pearson: tP12
Coordination Number (CN): 3

Year: 2015

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
sqc3051 (SACADA #126)		1.878		1.069	-	-	-	SACADA¹
CT-12		1.918			201.4	50.4		doi: 10.1039/c5cp01621e

Elasticity tensor (kBar)¹

3474.8049	216.6577	1306.2558	-0.0000	-0.0000	0.0000
216.6577	3474.8049	1306.2558	0.0000	0.0000	-0.0000
1306.2558	1306.2558	6069.9630	0.0000	0.0000	-0.0000
-0.0000	0.0000	0.0000	-18.0415	0.0000	0.0000
-0.0000	0.0000	0.0000	-0.0000	165.6575	0.0000
0.0000	-0.0000	-0.0000	0.0000	0.0000	165.6574

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