SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1495
            [topology] => 4<sup>16</sup>T12
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(32)(21)5]
            [space_group] => P1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T12
            [sp_atoms] => 
            [caid] => 436
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.419
            [e_gap] => 
            [energy] => 0.917
            [bulk_mod] => 391.5
            [shear_mod] => 441.0
            [vicker_hard] => 82.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1496
            [topology] => 4<sup>16</sup>T12
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(32)(21)5]
            [space_group] => P1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T12
            [sp_atoms] => 
            [caid] => 436
            [nn] => 1
            [name] => G136
            [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: 436

Topology: 4¹⁶T12

# of independent nodes (IN): 16
Transitivity: [(16)(32)(21)5]
Space Group: P1
Pearson: aP16
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
4¹⁶T12 (SACADA #436)		3.419		0.917	391.5	441.0	82.7	SACADA¹
G136								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8737.0837	1181.0556	1476.9980	209.0321	-83.4567	90.9679
1181.0556	9936.4704	782.0170	69.2221	60.3356	72.8175
1476.9980	782.0170	9701.8090	-33.9567	345.3587	38.9785
209.0321	69.2221	-33.9567	4656.2728	126.9469	-15.0283
-83.4567	60.3356	345.3587	126.9469	4325.3113	48.9786
90.9679	72.8175	38.9785	-15.0283	48.9786	4852.9165

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