SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1259
            [topology] => 4<sup>12</sup>T3
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(19)(19)(11)]
            [space_group] => C2/m
            [pearson] => mS48
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T3
            [sp_atoms] => 
            [caid] => 326
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.491
            [e_gap] => 
            [energy] => 0.641
            [bulk_mod] => 418.4
            [shear_mod] => 481.2
            [vicker_hard] => 90.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1260
            [topology] => 4<sup>12</sup>T3
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(19)(19)(11)]
            [space_group] => C2/m
            [pearson] => mS48
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T3
            [sp_atoms] => 
            [caid] => 326
            [nn] => 1
            [name] => 24A
            [pressure] => 20
            [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: 326

Topology: 4¹²T3

# of independent nodes (IN): 12
Transitivity: [(12)(19)(19)(11)]
Space Group: C2/m
Pearson: mS48
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
4¹²T3 (SACADA #326)		3.491		0.641	418.4	481.2	90.7	SACADA¹
24A	20							doi: 10.1103/PhysRevB.88.014102

Elasticity tensor (kBar)¹

9945.6981	1076.4246	1467.0940	0.0000	0.0000	-90.3303
1076.4246	11205.0347	378.4903	0.0000	0.0000	130.5836
1467.0940	378.4903	10659.2643	-0.0000	-0.0000	-157.5525
0.0000	0.0000	-0.0000	5189.4199	66.0556	-0.0000
0.0000	0.0000	-0.0000	66.0556	4371.7105	-0.0000
-90.3303	130.5836	-157.5525	-0.0000	-0.0000	4960.8179

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