SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 881
            [topology] => 3,4<sup>3</sup>T72
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4554]
            [space_group] => Cmmm
            [pearson] => oS16
            [cn] => 3, 4 (1:3)
            [Year] => 2016
            [cn_sort] => 003-004-001-003-
            [topology_str] => 3,4<sup>3</sup>T72
            [sp_atoms] => 
            [caid] => 210
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.326
            [e_gap] => 
            [energy] => 0.192
            [bulk_mod] => 394.9
            [shear_mod] => 315.0
            [vicker_hard] => 44.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 882
            [topology] => 3,4<sup>3</sup>T72
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4554]
            [space_group] => Cmmm
            [pearson] => oS16
            [cn] => 3, 4 (1:3)
            [Year] => 2016
            [cn_sort] => 003-004-001-003-
            [topology_str] => 3,4<sup>3</sup>T72
            [sp_atoms] => 
            [caid] => 210
            [nn] => 1
            [name] => oC16
            [pressure] => 16.7
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 391.3
            [shear_mod] => 318.8
            [vicker_hard] => 42.9
            [ref_file] => /References/2016_AIPAdvance_055020
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 210

Topology: 3,4³T72

# of independent nodes (IN): 4
Transitivity: [4554]
Space Group: Cmmm
Pearson: oS16
Coordination Number (CN): 3, 4 (1:3)

Year: 2016

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3,4³T72 (SACADA #210)		3.326		0.192	394.9	315.0	44.1	SACADA¹
oC16	16.7				391.3	318.8	42.9	doi: 10.1063/1.4952426

Elasticity tensor (kBar)¹

10923.0992	1564.3878	1501.0299	0.0000	0.0000	0.0000
1564.3878	6974.8978	386.2587	-0.0000	0.0000	0.0000
1501.0299	386.2587	11817.3607	0.0000	0.0000	-0.0000
0.0000	-0.0000	0.0000	1216.4977	0.0000	-0.0000
0.0000	0.0000	0.0000	0.0000	2685.2416	0.0000
0.0000	0.0000	-0.0000	-0.0000	0.0000	5437.8910

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