SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1545
            [topology] => 4<sup>16</sup>T18
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(24)(21)(13)]
            [space_group] => Im
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T18
            [sp_atoms] => 
            [caid] => 461
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.377
            [e_gap] => 
            [energy] => 0.799
            [bulk_mod] => 386.4
            [shear_mod] => 430.2
            [vicker_hard] => 80.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1546
            [topology] => 4<sup>16</sup>T18
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(24)(21)(13)]
            [space_group] => Im
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T18
            [sp_atoms] => 
            [caid] => 461
            [nn] => 1
            [name] => G169
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 461

Topology: 4¹⁶T18

# of independent nodes (IN): 16
Transitivity: [(16)(24)(21)(13)]
Space Group: Im
Pearson: mS32
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4¹⁶T18 (SACADA #461)		3.377		0.799	386.4	430.2	80.5	SACADA¹
G169								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9296.9134	960.0210	1330.3569	0.0000	0.0000	236.9250
960.0210	10654.8159	472.6638	0.0000	-0.0000	135.3406
1330.3569	472.6638	9318.5059	0.0000	-0.0000	287.3066
0.0000	0.0000	0.0000	4748.3504	505.5593	0.0000
0.0000	-0.0000	-0.0000	505.5593	3960.7461	-0.0000
236.9250	135.3406	287.3066	0.0000	-0.0000	4058.9682

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