SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1024
            [topology] => 4<sup>5</sup>T29
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5765]
            [space_group] => R32
            [pearson] => hR45
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T29
            [sp_atoms] => 
            [caid] => 240
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.369
            [e_gap] => 
            [energy] => 0.736
            [bulk_mod] => 408.6
            [shear_mod] => 450.2
            [vicker_hard] => 84.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1025
            [topology] => 4<sup>5</sup>T29
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5765]
            [space_group] => R32
            [pearson] => hR45
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T29
            [sp_atoms] => 
            [caid] => 240
            [nn] => 1
            [name] => HR-carbon
            [pressure] => 14.2
            [density] => 
            [e_gap] => 4.6
            [energy] => 
            [bulk_mod] => 427
            [shear_mod] => 
            [vicker_hard] => 80
            [ref_file] => /References/2015_SciRep_5_13447
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 240

Topology: 4⁵T29

# of independent nodes (IN): 5
Transitivity: [5765]
Space Group: R32
Pearson: hR45
Coordination Number (CN): 4

Year: 2015

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁵T29 (SACADA #240)		3.369		0.736	408.6	450.2	84.0	SACADA¹
HR-carbon	14.2		4.6		427		80	doi: 10.1038/srep13447

Elasticity tensor (kBar)¹

10038.4509	811.8590	777.9200	-0.0000	42.7624	0.0000
811.8590	10038.4509	777.9200	-0.0000	-42.7624	0.0000
777.9200	777.9200	12095.7617	0.0000	0.0000	-0.0000
-0.0000	-0.0000	0.0000	4613.2960	0.0000	42.7624
42.7624	-42.7624	0.0000	0.0000	4045.9140	0.0000
0.0000	0.0000	-0.0000	42.7624	-0.0000	4045.9140

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