SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1060
            [topology] => 3<sup>4</sup>,4T48
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(12)82]
            [space_group] => P2/m
            [pearson] => mP20
            [cn] => 3, 4 (4:1)
            [Year] => 2013
            [cn_sort] => 003-004-004-001-
            [topology_str] => 3<sup>4</sup>,4T48
            [sp_atoms] => 
            [caid] => 249
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.722
            [e_gap] => 
            [energy] => 0.784
            [bulk_mod] => 191.1
            [shear_mod] => 96.2
            [vicker_hard] => 12.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1061
            [topology] => 3<sup>4</sup>,4T48
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(12)82]
            [space_group] => P2/m
            [pearson] => mP20
            [cn] => 3, 4 (4:1)
            [Year] => 2013
            [cn_sort] => 003-004-004-001-
            [topology_str] => 3<sup>4</sup>,4T48
            [sp_atoms] => 
            [caid] => 249
            [nn] => 1
            [name] => AGM-20
            [pressure] => 
            [density] => 1.70
            [e_gap] => 2.78
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_AdvFunctMater
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 249

Topology: 3⁴,4T48

# of independent nodes (IN): 5
Transitivity: [5(12)82]
Space Group: P2/m
Pearson: mP20
Coordination Number (CN): 3, 4 (4:1)

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
3⁴,4T48 (SACADA #249)		1.722		0.784	191.1	96.2	12.4	SACADA¹
AGM-20		1.70	2.78					doi: 10.1002/adfm.201301077

Elasticity tensor (kBar)¹

2524.5910	901.3474	1279.6089	0.0000	0.0000	446.8339
901.3474	6587.9063	725.5192	-0.0000	0.0000	216.2897
1279.6089	725.5192	3119.3849	-0.0000	-0.0000	622.4901
-0.0000	0.0000	-0.0000	1551.3496	557.3656	0.0000
0.0000	0.0000	-0.0000	557.3656	1721.9257	-0.0000
446.8339	216.2897	622.4901	0.0000	-0.0000	193.0185

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