SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1090
            [topology] => 4<sup>6</sup>T7
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(10)(10)5]
            [space_group] => C2/m
            [pearson] => mS24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T7
            [sp_atoms] => 
            [caid] => 262
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.446
            [e_gap] => 
            [energy] => 0.670
            [bulk_mod] => 426.2
            [shear_mod] => 473.5
            [vicker_hard] => 88.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1091
            [topology] => 4<sup>6</sup>T7
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(10)(10)5]
            [space_group] => C2/m
            [pearson] => mS24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T7
            [sp_atoms] => 
            [caid] => 262
            [nn] => 1
            [name] => Z-carbon-3
            [pressure] => 
            [density] => 
            [e_gap] => 5.27
            [energy] => 
            [bulk_mod] => 443
            [shear_mod] => 
            [vicker_hard] => 92.6
            [ref_file] => /References/2012_JAmChemSoc_134_7530
            [publ_year] => 2012
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1092
            [topology] => 4<sup>6</sup>T7
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(10)(10)5]
            [space_group] => C2/m
            [pearson] => mS24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T7
            [sp_atoms] => 
            [caid] => 262
            [nn] => 2
            [name] => 12C
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_PhysRev_B_88_014102
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 262

Topology: 4⁶T7

# of independent nodes (IN): 6
Transitivity: [6(10)(10)5]
Space Group: C2/m
Pearson: mS24
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
4⁶T7 (SACADA #262)		3.446		0.670	426.2	473.5	88.5	SACADA¹
Z-carbon-3			5.27		443		92.6	doi: 10.1021/ja301582d
12C								doi: 10.1103/PhysRevB.88.014102

Elasticity tensor (kBar)¹

10041.2702	507.1503	1383.3170	-0.0000	0.0000	218.2427
507.1503	11268.9738	1118.3722	0.0000	-0.0000	-272.1466
1383.3170	1118.3722	11115.0157	-0.0000	0.0000	290.1574
-0.0000	0.0000	-0.0000	4044.8956	-253.4115	-0.0000
0.0000	-0.0000	0.0000	-253.4115	5301.4693	0.0000
218.2427	-272.1466	290.1574	-0.0000	0.0000	4645.9849

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