xxx 
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
            [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
            [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
            [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] => 
        )

)
General information SACADA Check your allotrope Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 

SACADA Database Code: 2

Topology: dia

# 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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Style:  Wireframe   Capped sticks   Spacefill   Ball&Sticks
Labels:  No Labels   All Atoms
Translations:  {1x1x1}   {2x2x2}  {3x3x3}
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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)2.7181.627255.4134.816.9SACADA¹
poly-ynodiamonddoi: 10.1070/RC1984v053n07ABEH003084 
polyyne diamonddoi: 10.1007/bf00749588 
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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© 2016 – 2024 SCTMS  Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 
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