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Array
(
    [0] => Array
        (
            [id] => 898
            [topology] => 4<sup>4</sup>T75
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4664]
            [space_group] => P2221
            [pearson] => oP10
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T75
            [sp_atoms] => 
            [caid] => 214
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.348
            [e_gap] => 
            [energy] => 0.780
            [bulk_mod] => 414.3
            [shear_mod] => 440.2
            [vicker_hard] => 81.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 899
            [topology] => 4<sup>4</sup>T75
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4664]
            [space_group] => P2221
            [pearson] => oP10
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T75
            [sp_atoms] => 
            [caid] => 214
            [nn] => 1
            [name] => iceVI-carbon
            [pressure] => 
            [density] => 3.30
            [e_gap] => 3.59
            [energy] => 
            [bulk_mod] => 396.4
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2014_JPCC_27502_Ice_Carbon
            [publ_year] => 2014
            [ref] => 
        )

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

SACADA Database Code: 214

Topology: 44T75

# of independent nodes (IN): 4
Transitivity: [4664]
Space Group: P2221
Pearson: oP10
Coordination Number (CN): 4

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
44T75 (SACADA #214)3.3480.780414.3440.281.2SACADA¹
iceVI-carbon3.303.59396.4doi: 10.1021/jp5080048 
Elasticity tensor (kBar)¹

10852.28331339.03531075.84960.00000.00000.0000
1339.03539325.76951694.76490.00000.0000-0.0000
1075.84961694.76498955.88170.0000-0.0000-0.0000
0.0000-0.00000.00003786.7166-0.00000.0000
0.0000-0.0000-0.0000-0.00004906.79220.0000
0.0000-0.0000-0.00000.00000.00005182.8906

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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