SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1507
            [topology] => 4<sup>2</sup>T265
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2652]
            [space_group] => C2/c
            [pearson] => mS16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T265
            [sp_atoms] => 
            [caid] => 442
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.404
            [e_gap] => 
            [energy] => 1.032
            [bulk_mod] => 385.0
            [shear_mod] => 421.1
            [vicker_hard] => 78.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1508
            [topology] => 4<sup>2</sup>T265
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2652]
            [space_group] => C2/c
            [pearson] => mS16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T265
            [sp_atoms] => 
            [caid] => 442
            [nn] => 1
            [name] => G147
            [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: 442

Topology: 4²T265

# of independent nodes (IN): 2
Transitivity: [2652]
Space Group: C2/c
Pearson: mS16
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
4²T265 (SACADA #442)		3.404		1.032	385.0	421.1	78.4	SACADA¹
G147								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8144.1819	1801.7482	791.7313	0.0000	-0.0000	303.2572
1801.7482	9266.3339	496.2134	0.0000	-0.0000	176.2632
791.7313	496.2134	11139.3292	-0.0000	0.0000	215.9896
0.0000	0.0000	0.0000	4579.2597	580.6391	-0.0000
-0.0000	-0.0000	0.0000	580.6391	3973.5085	0.0000
303.2572	176.2632	215.9896	-0.0000	0.0000	4216.7467

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