SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 597
            [topology] => xcb
            [link_rcsr] => http://rcsr.net/nets/xcb
            [in_col] => 2
            [transitivity] => [2432]
            [space_group] => P63/mmc
            [pearson] => hP16
            [cn] => 3, 4 (3:1)
            [Year] => 2011
            [cn_sort] => 003-004-003-001-
            [topology_str] => xcb
            [sp_atoms] => 
            [caid] => 123
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.859
            [e_gap] => 
            [energy] => 0.828
            [bulk_mod] => 205.2
            [shear_mod] => 103.8
            [vicker_hard] => 13.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 598
            [topology] => xcb
            [link_rcsr] => http://rcsr.net/nets/xcb
            [in_col] => 2
            [transitivity] => [2432]
            [space_group] => P63/mmc
            [pearson] => hP16
            [cn] => 3, 4 (3:1)
            [Year] => 2011
            [cn_sort] => 003-004-003-001-
            [topology_str] => xcb
            [sp_atoms] => 
            [caid] => 123
            [nn] => 1
            [name] => 3D-(9,0)
            [pressure] => 
            [density] => 1.902
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 207.7
            [shear_mod] => 101.5
            [vicker_hard] => 36.0
            [ref_file] => /References/2011_ACSNano_7226
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 599
            [topology] => xcb
            [link_rcsr] => http://rcsr.net/nets/xcb
            [in_col] => 2
            [transitivity] => [2432]
            [space_group] => P63/mmc
            [pearson] => hP16
            [cn] => 3, 4 (3:1)
            [Year] => 2011
            [cn_sort] => 003-004-003-001-
            [topology_str] => xcb
            [sp_atoms] => 
            [caid] => 123
            [nn] => 2
            [name] => hP16-carbon
            [pressure] => 
            [density] => 
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 207.5
            [shear_mod] => 103.4
            [vicker_hard] => 11.1
            [ref_file] => /References/2014_JSupHardMat_36_257
            [publ_year] => 2014
            [ref] => 
        )

    [3] => Array
        (
            [id] => 600
            [topology] => xcb
            [link_rcsr] => http://rcsr.net/nets/xcb
            [in_col] => 2
            [transitivity] => [2432]
            [space_group] => P63/mmc
            [pearson] => hP16
            [cn] => 3, 4 (3:1)
            [Year] => 2011
            [cn_sort] => 003-004-003-001-
            [topology_str] => xcb
            [sp_atoms] => 
            [caid] => 123
            [nn] => 3
            [name] => hP16-carbon
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_PhysStatSolB_252_1656
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 123

Topology: xcb

# of independent nodes (IN): 2
Transitivity: [2432]
Space Group: P63/mmc
Pearson: hP16
Coordination Number (CN): 3, 4 (3:1)

Year: 2011

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
xcb (SACADA #123)		1.859		0.828	205.2	103.8	13.4	SACADA¹
3D-(9,0)		1.902			207.7	101.5	36.0	doi: 10.1021/nn202053t
hP16-carbon			Metal		207.5	103.4	11.1	doi: 10.3103/s1063457614040042
hP16-carbon								doi: 10.1002/pssb.201552234

Elasticity tensor (kBar)¹

2507.8109	1913.8458	748.8732	0.0000	0.0000	-0.0000
1913.8458	2507.8109	748.8732	0.0000	-0.0000	0.0000
748.8732	748.8732	7527.0521	0.0000	0.0000	-0.0000
0.0000	0.0000	0.0000	296.9826	-0.0000	0.0000
0.0000	-0.0000	0.0000	-0.0000	1988.4777	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	1988.4777

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