SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 13
            [topology] => dia
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1111]
            [space_group] => R-3m
            [pearson] => hR12
            [cn] => 2, 4 (1:1)
            [Year] => 1984
            [cn_sort] => 002-004-001-001-
            [topology_str] => dia
            [sp_atoms] => +
            [caid] => 2
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.718
            [e_gap] => 
            [energy] => 1.627
            [bulk_mod] => 255.4
            [shear_mod] => 134.8
            [vicker_hard] => 16.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 14
            [topology] => dia
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1111]
            [space_group] => R-3m
            [pearson] => hR12
            [cn] => 2, 4 (1:1)
            [Year] => 1984
            [cn_sort] => 002-004-001-001-
            [topology_str] => dia
            [sp_atoms] => +
            [caid] => 2
            [nn] => 1
            [name] => poly-ynodiamond
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/1984_Russ_Chem_Rev_53_640
            [publ_year] => 1984
            [ref] => 
        )

    [2] => Array
        (
            [id] => 15
            [topology] => dia
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1111]
            [space_group] => R-3m
            [pearson] => hR12
            [cn] => 2, 4 (1:1)
            [Year] => 1984
            [cn_sort] => 002-004-001-001-
            [topology_str] => dia
            [sp_atoms] => +
            [caid] => 2
            [nn] => 2
            [name] => polyyne diamond
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/1987_JStructChem_28_542
            [publ_year] => 1987
            [ref] => 
        )

)

SACADA Database Code: 2

Topology: dia (Allotrope with "sp" atoms)

# of independent nodes (IN): 1
Transitivity: [1111]
Space Group: R-3m
Pearson: hR12
Coordination Number (CN): 2, 4 (1:1)

Year: 1984

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
dia (SACADA #2)		2.718		1.627	255.4	134.8	16.9	SACADA¹
poly-ynodiamond								doi: 10.1070/RC1984v053n07ABEH003084
polyyne diamond								doi: 10.1007/bf00749588

Elasticity tensor (kBar)¹

4388.8554	706.8012	334.9290	-0.0000	37.6104	0.0000
706.8012	4388.8554	334.9290	-0.0000	-37.6104	0.0000
334.9290	334.9290	14243.9600	-0.0000	-0.0000	0.0000
-0.0000	-0.0000	-0.0000	1841.0271	-0.0000	37.6104
37.6104	-37.6104	-0.0000	-0.0000	366.8643	0.0000
-0.0000	0.0000	0.0000	37.6104	0.0000	366.8642

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