SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 387
            [topology] => crb
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1232]
            [space_group] => I4/mmm
            [pearson] => tI24
            [cn] => 2, 4 (2:1)
            [Year] => 2013
            [cn_sort] => 002-004-002-001-
            [topology_str] => crb
            [sp_atoms] => +
            [caid] => 62
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.650
            [e_gap] => 
            [energy] => 1.015
            [bulk_mod] => 114.8
            [shear_mod] => 45.4
            [vicker_hard] => 6.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 388
            [topology] => crb
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1232]
            [space_group] => I4/mmm
            [pearson] => tI24
            [cn] => 2, 4 (2:1)
            [Year] => 2013
            [cn_sort] => 002-004-002-001-
            [topology_str] => crb
            [sp_atoms] => +
            [caid] => 62
            [nn] => 1
            [name] => 2-Yne
            [pressure] => 
            [density] => 
            [e_gap] => 2.646
            [energy] => 
            [bulk_mod] => 71.7
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_SolidStateCommunications_169_50_56
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 62

Topology: crb (Allotrope with "sp" atoms)

# of independent nodes (IN): 1
Transitivity: [1232]
Space Group: I4/mmm
Pearson: tI24
Coordination Number (CN): 2, 4 (2:1)

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
crb (SACADA #62)		1.650		1.015	114.8	45.4	6.6	SACADA¹
2-Yne			2.646		71.7			doi: 10.1016/j.ssc.2013.07.001

Elasticity tensor (kBar)¹

1209.1862	782.0057	1723.2609	0.0000	0.0000	0.0000
782.0057	1209.1862	1723.2609	0.0000	0.0000	0.0000
1723.2609	1723.2609	3968.5855	0.0000	0.0000	-0.0000
0.0000	0.0000	0.0000	687.5621	0.0000	0.0000
0.0000	0.0000	0.0000	0.0000	681.1589	0.0000
-0.0000	-0.0000	-0.0000	0.0000	0.0000	681.1590

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