SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1182
            [topology] => 4<sup>8</sup>T5
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(14)(13)7]
            [space_group] => P2/m
            [pearson] => mP16
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T5
            [sp_atoms] => 
            [caid] => 293
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.464
            [e_gap] => 
            [energy] => 0.660
            [bulk_mod] => 429.5
            [shear_mod] => 486.1
            [vicker_hard] => 91.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1183
            [topology] => 4<sup>8</sup>T5
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(14)(13)7]
            [space_group] => P2/m
            [pearson] => mP16
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T5
            [sp_atoms] => 
            [caid] => 293
            [nn] => 1
            [name] => Z-carbon-2
            [pressure] => 
            [density] => 
            [e_gap] => 4.41
            [energy] => 
            [bulk_mod] => 446
            [shear_mod] => 
            [vicker_hard] => 92.4
            [ref_file] => /References/2013_JChemPhys138_164703_KelvinC
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 293

Topology: 4⁸T5

# of independent nodes (IN): 8
Transitivity: [8(14)(13)7]
Space Group: P2/m
Pearson: mP16
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
4⁸T5 (SACADA #293)		3.464		0.660	429.5	486.1	91.3	SACADA¹
Z-carbon-2			4.41		446		92.4	doi: 10.1063/1.4802002

Elasticity tensor (kBar)¹

10565.1134	560.5744	1068.5867	-0.0000	-0.0000	-188.7553
560.5744	11392.1366	1060.0905	0.0000	-0.0000	399.5970
1068.5867	1060.0905	11364.2168	-0.0000	0.0000	-279.9225
-0.0000	0.0000	-0.0000	4246.3978	388.6509	0.0000
-0.0000	-0.0000	0.0000	388.6509	5302.0503	-0.0000
-188.7553	399.5970	-279.9225	0.0000	-0.0000	4637.2604

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