SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 62
            [topology] => nbo
            [link_rcsr] => http://rcsr.net/nets/nbo
            [in_col] => 1
            [transitivity] => [1111]
            [space_group] => Im-3m
            [pearson] => cI6
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => nbo
            [sp_atoms] => 
            [caid] => 8
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.348
            [e_gap] => 
            [energy] => 3.052
            [bulk_mod] => -
            [shear_mod] => -
            [vicker_hard] => -
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 63
            [topology] => nbo
            [link_rcsr] => http://rcsr.net/nets/nbo
            [in_col] => 1
            [transitivity] => [1111]
            [space_group] => Im-3m
            [pearson] => cI6
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => nbo
            [sp_atoms] => 
            [caid] => 8
            [nn] => 1
            [name] => bcc carbon
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_PhysSolidState_55_1754_1764
            [publ_year] => 2013
            [ref] => 
        )

    [2] => Array
        (
            [id] => 64
            [topology] => nbo
            [link_rcsr] => http://rcsr.net/nets/nbo
            [in_col] => 1
            [transitivity] => [1111]
            [space_group] => Im-3m
            [pearson] => cI6
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => nbo
            [sp_atoms] => 
            [caid] => 8
            [nn] => 2
            [name] => nbo
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_StructChem_28_113
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 8

Topology: nbo

# of independent nodes (IN): 1
Transitivity: [1111]
Space Group: Im-3m
Pearson: cI6
Coordination Number (CN): 4

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
nbo (SACADA #8)		3.348		3.052	-	-	-	SACADA¹
bcc carbon								doi: 10.1016/j.cplett.2009.04.048
nbo								doi: 10.1007/s11224-016-0782-1

Elasticity tensor (kBar)¹

2007.8220	3515.5694	3515.5694	-0.0000	0.0000	-0.0000
3515.5694	2007.8220	3515.5694	-0.0000	-0.0000	0.0000
3515.5694	3515.5694	2007.8220	0.0000	0.0000	0.0000
-0.0000	-0.0000	0.0000	-763.7108	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	-763.7108	0.0000
-0.0000	0.0000	0.0000	0.0000	0.0000	-763.7108

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