xxx 
Array
(
    [0] => Array
        (
            [id] => 28
            [topology] => dia
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1111]
            [space_group] => Pn-3m
            [pearson] => P12
            [cn] => 2, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 002-004-001-001-
            [topology_str] => dia
            [sp_atoms] => +
            [caid] => 4
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.780
            [e_gap] => 
            [energy] => 1.794
            [bulk_mod] => 167.5
            [shear_mod] => 20.0
            [vicker_hard] => 3.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 29
            [topology] => dia
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1111]
            [space_group] => Pn-3m
            [pearson] => P12
            [cn] => 2, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 002-004-001-001-
            [topology_str] => dia
            [sp_atoms] => +
            [caid] => 4
            [nn] => 1
            [name] => Y-II carbon (2-fold)
            [pressure] => 
            [density] => 1.77
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 171.2
            [shear_mod] => 28.1
            [vicker_hard] => 
            [ref_file] => /References/2014_RSC_Adv_17364_dia_a_2fold
            [publ_year] => 2014
            [ref] => 
        )

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

SACADA Database Code: 4

Topology: dia (Allotrope with "sp" atoms)

# of independent nodes (IN): 1
Transitivity: [1111]
Space Group: Pn-3m
Pearson: P12
Coordination Number (CN): 2, 4 (1:1)

Year: 2014

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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 #4)1.7801.794167.520.03.3SACADA¹
Y-II carbon (2-fold)1.77171.228.1doi: 10.1039/C4RA01962H 
Elasticity tensor (kBar)¹

1807.24331609.08251609.0825-0.00000.0000-0.0000
1609.08251807.24331609.0825-0.00000.0000-0.0000
1609.08251609.08251807.2433-0.0000-0.0000-0.0000
-0.0000-0.0000-0.0000316.7304-0.00000.0000
0.00000.0000-0.0000-0.0000316.73040.0000
-0.0000-0.0000-0.00000.00000.0000316.7304

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 – 2025 SCTMS  Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 
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