SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1115
            [topology] => 4<sup>6</sup>T14
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(13)(16)(11)]
            [space_group] => Pmma
            [pearson] => oP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T14
            [sp_atoms] => 
            [caid] => 269
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.482
            [e_gap] => 
            [energy] => 0.664
            [bulk_mod] => 436.9
            [shear_mod] => 492.8
            [vicker_hard] => 92.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1116
            [topology] => 4<sup>6</sup>T14
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(13)(16)(11)]
            [space_group] => Pmma
            [pearson] => oP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T14
            [sp_atoms] => 
            [caid] => 269
            [nn] => 1
            [name] => B-B1AL1R3
            [pressure] => 6.4
            [density] => 3.54
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 456.2
            [shear_mod] => 505.3
            [vicker_hard] => 83.0
            [ref_file] => /References/2012_PhysRevLet_108_135501
            [publ_year] => 2012
            [ref] => 
        )

)

SACADA Database Code: 269

Topology: 4⁶T14

# of independent nodes (IN): 6
Transitivity: [6(13)(16)(11)]
Space Group: Pmma
Pearson: oP24
Coordination Number (CN): 4

Year: 2012

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁶T14 (SACADA #269)		3.482		0.664	436.9	492.8	92.5	SACADA¹
B-B1AL1R3	6.4	3.54			456.2	505.3	83.0	doi: 10.1103/PhysRevLett.108.135501

Elasticity tensor (kBar)¹

11987.2286	276.1718	613.6985	0.0000	-0.0000	0.0000
276.1718	12172.7977	1007.9184	0.0000	0.0000	-0.0000
613.6985	1007.9184	11370.9504	-0.0000	0.0000	-0.0000
0.0000	0.0000	-0.0000	4594.1661	0.0000	-0.0000
-0.0000	0.0000	0.0000	0.0000	5247.6458	0.0000
-0.0000	0.0000	-0.0000	-0.0000	0.0000	3852.6462

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