SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1212
            [topology] => 4<sup>9</sup>T3
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(16)(12)3]
            [space_group] => Cmcm
            [pearson] => oS92
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>9</sup>T3
            [sp_atoms] => 
            [caid] => 305
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.045
            [e_gap] => 
            [energy] => 0.767
            [bulk_mod] => 359.4
            [shear_mod] => 401.2
            [vicker_hard] => 75.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1213
            [topology] => 4<sup>9</sup>T3
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(16)(12)3]
            [space_group] => Cmcm
            [pearson] => oS92
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>9</sup>T3
            [sp_atoms] => 
            [caid] => 305
            [nn] => 1
            [name] => KIX
            [pressure] => 
            [density] => 3.01
            [e_gap] => 3.56
            [energy] => 
            [bulk_mod] => 357.2
            [shear_mod] => 
            [vicker_hard] => 82.4
            [ref_file] => /References/2013_JChemPhys138_164703_KelvinC
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 305

Topology: 4⁹T3

# of independent nodes (IN): 9
Transitivity: [9(16)(12)3]
Space Group: Cmcm
Pearson: oS92
Coordination Number (CN): 4

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
4⁹T3 (SACADA #305)		3.045		0.767	359.4	401.2	75.1	SACADA¹
KIX		3.01	3.56		357.2		82.4	doi: 10.1063/1.4802002

Elasticity tensor (kBar)¹

9020.5292	918.1758	924.0567	0.0000	0.0000	-0.0000
918.1758	9092.7721	886.2784	-0.0000	-0.0000	-0.0000
924.0567	886.2784	8771.6960	-0.0000	-0.0000	0.0000
0.0000	-0.0000	-0.0000	3831.9846	-0.0000	0.0000
0.0000	-0.0000	-0.0000	0.0000	4178.7410	0.0000
-0.0000	0.0000	0.0000	0.0000	0.0000	4003.9088

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