SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1107
            [topology] => 4<sup>6</sup>T8
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)(11)6]
            [space_group] => C2/m
            [pearson] => mS32
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T8
            [sp_atoms] => 
            [caid] => 265
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.457
            [e_gap] => 
            [energy] => 0.686
            [bulk_mod] => 427.3
            [shear_mod] => 485.2
            [vicker_hard] => 91.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1108
            [topology] => 4<sup>6</sup>T8
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)(11)6]
            [space_group] => C2/m
            [pearson] => mS32
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T8
            [sp_atoms] => 
            [caid] => 265
            [nn] => 1
            [name] => Z-carbon-10
            [pressure] => 
            [density] => 
            [e_gap] => 4.24
            [energy] => 
            [bulk_mod] => 443
            [shear_mod] => 
            [vicker_hard] => 88.1
            [ref_file] => /References/2012_JAmChemSoc_134_7530
            [publ_year] => 2012
            [ref] => 
        )

)

SACADA Database Code: 265

Topology: 4⁶T8

# of independent nodes (IN): 6
Transitivity: [6(12)(11)6]
Space Group: C2/m
Pearson: mS32
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
4⁶T8 (SACADA #265)		3.457		0.686	427.3	485.2	91.2	SACADA¹
Z-carbon-10			4.24		443		88.1	doi: 10.1021/ja301582d

Elasticity tensor (kBar)¹

10860.0232	273.2817	1146.2804	-0.0000	0.0000	8.8775
273.2817	11110.5918	1399.1662	-0.0000	0.0000	-1.3527
1146.2804	1399.1662	10882.0933	-0.0000	-0.0000	3.8242
-0.0000	-0.0000	-0.0000	4081.4981	5.2083	0.0000
0.0000	0.0000	0.0000	5.2083	5429.2455	-0.0000
8.8775	-1.3527	3.8242	0.0000	-0.0000	4877.2172

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