SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 900
            [topology] => 3<sup>3</sup>,4T96
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4664]
            [space_group] => Cmmm
            [pearson] => oS24
            [cn] => 3, 4 (2:1)
            [Year] => 2016
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>3</sup>,4T96
            [sp_atoms] => 
            [caid] => 215
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.503
            [e_gap] => 
            [energy] => 0.563
            [bulk_mod] => 269.5
            [shear_mod] => 107.3
            [vicker_hard] => 15.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 901
            [topology] => 3<sup>3</sup>,4T96
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4664]
            [space_group] => Cmmm
            [pearson] => oS24
            [cn] => 3, 4 (2:1)
            [Year] => 2016
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>3</sup>,4T96
            [sp_atoms] => 
            [caid] => 215
            [nn] => 1
            [name] => C<sub>24</sub>-D
            [pressure] => 
            [density] => 2.55
            [e_gap] => 1.58
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_Carbon_109_246
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 215

Topology: 3³,4T96

# of independent nodes (IN): 4
Transitivity: [4664]
Space Group: Cmmm
Pearson: oS24
Coordination Number (CN): 3, 4 (2:1)

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
3³,4T96 (SACADA #215)		2.503		0.563	269.5	107.3	15.5	SACADA¹
C₂₄-D		2.55	1.58					doi: 10.1016/j.carbon.2016.08.015

Elasticity tensor (kBar)¹

6510.9829	231.9891	912.1974	-0.0000	0.0000	0.0000
231.9891	6372.1473	649.6695	-0.0000	-0.0000	-0.0000
912.1974	649.6695	8030.9017	0.0000	0.0000	-0.0000
-0.0000	-0.0000	0.0000	165.1933	-0.0000	0.0000
0.0000	-0.0000	0.0000	-0.0000	966.1050	-0.0000
0.0000	-0.0000	-0.0000	-0.0000	-0.0000	581.5043

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