SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 745
            [topology] => 3<sup>2</sup>,4T205
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3432]
            [space_group] => Immm
            [pearson] => oI16
            [cn] => 3, 4 (3:1)
            [Year] => 2014
            [cn_sort] => 003-004-003-001-
            [topology_str] => 3<sup>2</sup>,4T205
            [sp_atoms] => 
            [caid] => 160
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.071
            [e_gap] => 
            [energy] => 0.813
            [bulk_mod] => 220.3
            [shear_mod] => 122.4
            [vicker_hard] => 14.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 746
            [topology] => 3<sup>2</sup>,4T205
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3432]
            [space_group] => Immm
            [pearson] => oI16
            [cn] => 3, 4 (3:1)
            [Year] => 2014
            [cn_sort] => 003-004-003-001-
            [topology_str] => 3<sup>2</sup>,4T205
            [sp_atoms] => 
            [caid] => 160
            [nn] => 1
            [name] => oI16-carbon
            [pressure] => 
            [density] => 
            [e_gap] => 0.57
            [energy] => 
            [bulk_mod] => 219.9
            [shear_mod] => 127.7
            [vicker_hard] => 15.4
            [ref_file] => /References/2014_JSupHardMat_36_257
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 160

Topology: 3²,4T205

# of independent nodes (IN): 3
Transitivity: [3432]
Space Group: Immm
Pearson: oI16
Coordination Number (CN): 3, 4 (3:1)

Year: 2014

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4T205 (SACADA #160)		2.071		0.813	220.3	122.4	14.9	SACADA¹
oI16-carbon			0.57		219.9	127.7	15.4	doi: 10.3103/s1063457614040042

Elasticity tensor (kBar)¹

3996.2794	2185.9909	725.4701	-0.0000	0.0000	0.0000
2185.9909	2193.1208	573.5686	-0.0000	-0.0000	0.0000
725.4701	573.5686	9091.4127	0.0000	0.0000	-0.0000
-0.0000	-0.0000	0.0000	457.2629	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	1485.0142	-0.0000
0.0000	0.0000	-0.0000	0.0000	0.0000	2387.6743

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