SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 770
            [topology] => 3<sup>2</sup>,4T216
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3542]
            [space_group] => I41/amd
            [pearson] => tI64
            [cn] => 3, 4 (1:1)
            [Year] => 2016
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3<sup>2</sup>,4T216
            [sp_atoms] => 
            [caid] => 171
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.598
            [e_gap] => 
            [energy] => 0.348
            [bulk_mod] => 275.2
            [shear_mod] => 207.1
            [vicker_hard] => 26.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 771
            [topology] => 3<sup>2</sup>,4T216
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3542]
            [space_group] => I41/amd
            [pearson] => tI64
            [cn] => 3, 4 (1:1)
            [Year] => 2016
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3<sup>2</sup>,4T216
            [sp_atoms] => 
            [caid] => 171
            [nn] => 1
            [name] => C64
            [pressure] => 
            [density] => 2.562
            [e_gap] => 1.32
            [energy] => 
            [bulk_mod] => 264
            [shear_mod] => 217
            [vicker_hard] => 
            [ref_file] => /References/2016_JMatSci_52_2385
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 171

Topology: 3²,4T216

# of independent nodes (IN): 3
Transitivity: [3542]
Space Group: I41/amd
Pearson: tI64
Coordination Number (CN): 3, 4 (1:1)

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
3²,4T216 (SACADA #171)		2.598		0.348	275.2	207.1	26.5	SACADA¹
C64		2.562	1.32		264	217		doi: 10.1007/s10853-016-0564-6

Elasticity tensor (kBar)¹

6001.8980	485.6293	1262.6134	-0.0000	-0.0000	-0.0000
485.6293	6001.8980	1262.6134	-0.0000	-0.0000	0.0000
1262.6134	1262.6134	6939.1798	0.0000	0.0000	-0.0000
-0.0000	-0.0000	0.0000	1037.9479	0.0000	0.0000
-0.0000	-0.0000	0.0000	-0.0000	2337.0856	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	2337.0857

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