SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 617
            [topology] => lib-3,4-P42/mmc
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2453]
            [space_group] => P42/mmc
            [pearson] => tP12
            [cn] => 3, 4 (1:2)
            [Year] => 2013
            [cn_sort] => 003-004-001-002-
            [topology_str] => lib-3,4-P42/mmc
            [sp_atoms] => 
            [caid] => 131
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.533
            [e_gap] => 
            [energy] => 0.891
            [bulk_mod] => 298.6
            [shear_mod] => 218.1
            [vicker_hard] => 26.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 618
            [topology] => lib-3,4-P42/mmc
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2453]
            [space_group] => P42/mmc
            [pearson] => tP12
            [cn] => 3, 4 (1:2)
            [Year] => 2013
            [cn_sort] => 003-004-001-002-
            [topology_str] => lib-3,4-P42/mmc
            [sp_atoms] => 
            [caid] => 131
            [nn] => 1
            [name] => 3D (6,0)-I
            [pressure] => 
            [density] => 
            [e_gap] => 0.69
            [energy] => 
            [bulk_mod] => 298.63
            [shear_mod] => 231.11
            [vicker_hard] => 81.07
            [ref_file] => /References/2013_ScientificReports_3_1331
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 131

Topology: lib-3,4-P42/mmc

# of independent nodes (IN): 2
Transitivity: [2453]
Space Group: P42/mmc
Pearson: tP12
Coordination Number (CN): 3, 4 (1:2)

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
lib-3,4-P42/mmc (SACADA #131)		2.533		0.891	298.6	218.1	26.8	SACADA¹
3D (6,0)-I			0.69		298.63	231.11	81.07	doi: 10.1038/srep01331

Elasticity tensor (kBar)¹

7238.1232	303.6434	499.4909	-0.0000	-0.0000	0.0000
303.6434	7238.1232	499.4909	0.0000	0.0000	-0.0000
499.4909	499.4909	10176.7362	0.0000	-0.0000	-0.0000
-0.0000	0.0000	0.0000	480.4849	-0.0000	0.0000
0.0000	0.0000	-0.0000	-0.0000	2967.6420	0.0000
0.0000	-0.0000	-0.0000	0.0000	0.0000	2967.6420

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