SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 351
            [topology] => cbo
            [link_rcsr] => http://rcsr.net/nets/cbo
            [in_col] => 1
            [transitivity] => [1232]
            [space_group] => Pa-3
            [pearson] => cP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => cbo
            [sp_atoms] => 
            [caid] => 59
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.146
            [e_gap] => 
            [energy] => 0.948
            [bulk_mod] => 321.2
            [shear_mod] => 296.6
            [vicker_hard] => 50.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 352
            [topology] => cbo
            [link_rcsr] => http://rcsr.net/nets/cbo
            [in_col] => 1
            [transitivity] => [1232]
            [space_group] => Pa-3
            [pearson] => cP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => cbo
            [sp_atoms] => 
            [caid] => 59
            [nn] => 1
            [name] => C3
            [pressure] => 
            [density] => 3.09
            [e_gap] => 2.96
            [energy] => 
            [bulk_mod] => 342
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_PhysRev_B_85_214104
            [publ_year] => 2012
            [ref] => 
        )

    [2] => Array
        (
            [id] => 353
            [topology] => cbo
            [link_rcsr] => http://rcsr.net/nets/cbo
            [in_col] => 1
            [transitivity] => [1232]
            [space_group] => Pa-3
            [pearson] => cP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => cbo
            [sp_atoms] => 
            [caid] => 59
            [nn] => 2
            [name] => SC24
            [pressure] => 
            [density] => 3.094
            [e_gap] => 2.96
            [energy] => 
            [bulk_mod] => 299
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_PhysRevB91_214106
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 59

Topology: cbo

# of independent nodes (IN): 1
Transitivity: [1232]
Space Group: Pa-3
Pearson: cP24
Coordination Number (CN): 4

Year: 2012

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
cbo (SACADA #59)		3.146		0.948	321.2	296.6	50.3	SACADA¹
C3		3.09	2.96		342			doi: 10.1103/PhysRevB.85.214104
SC24		3.094	2.96		299			doi: 10.1103/PhysRevB.91.214106

Elasticity tensor (kBar)¹

7546.2404	1045.2934	1045.2934	-0.0000	0.0000	-0.0000
1045.2934	7546.2404	1045.2934	0.0000	0.0000	0.0000
1045.2934	1045.2934	7546.2404	0.0000	-0.0000	0.0000
-0.0000	0.0000	-0.0000	2790.7441	-0.0000	0.0000
0.0000	0.0000	0.0000	-0.0000	2790.7441	-0.0000
-0.0000	0.0000	0.0000	0.0000	-0.0000	2790.7441

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