SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1270
            [topology] => 4<sup>13</sup>T4
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(17)(17)(13)]
            [space_group] => Imma
            [pearson] => oI72
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => 4<sup>13</sup>T4
            [sp_atoms] => 
            [caid] => 331
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.504
            [e_gap] => 
            [energy] => 0.608
            [bulk_mod] => 422.0
            [shear_mod] => 494.2
            [vicker_hard] => 93.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1271
            [topology] => 4<sup>13</sup>T4
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(17)(17)(13)]
            [space_group] => Imma
            [pearson] => oI72
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => 4<sup>13</sup>T4
            [sp_atoms] => 
            [caid] => 331
            [nn] => 1
            [name] => 8(II)
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_PhysRevB_93_085201
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 331

Topology: 4¹³T4

# of independent nodes (IN): 13
Transitivity: [(13)(17)(17)(13)]
Space Group: Imma
Pearson: oI72
Coordination Number (CN): 4

Year: 2016

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4¹³T4 (SACADA #331)		3.504		0.608	422.0	494.2	93.4	SACADA¹
8(II)								doi: 10.1103/PhysRevB.93.085201

Elasticity tensor (kBar)¹

11264.6444	280.4987	1214.0139	0.0000	0.0000	0.0000
280.4987	10898.9790	1260.4273	0.0000	0.0000	-0.0000
1214.0139	1260.4273	10313.8880	0.0000	0.0000	0.0000
0.0000	0.0000	0.0000	4353.2111	-0.0000	0.0000
-0.0000	0.0000	0.0000	-0.0000	5156.7328	-0.0000
0.0000	-0.0000	0.0000	0.0000	-0.0000	5394.5658

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