xxx 
Array
(
    [0] => Array
        (
            [id] => 1519
            [topology] => nbo-x-d-4,4-C2/m-2
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2451]
            [space_group] => I2/m
            [pearson] => mS10
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => nbo-x-d-4,4-C2/m-2
            [sp_atoms] => 
            [caid] => 448
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.213
            [e_gap] => 
            [energy] => 1.412
            [bulk_mod] => -
            [shear_mod] => -
            [vicker_hard] => -
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1520
            [topology] => nbo-x-d-4,4-C2/m-2
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2451]
            [space_group] => I2/m
            [pearson] => mS10
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => nbo-x-d-4,4-C2/m-2
            [sp_atoms] => 
            [caid] => 448
            [nn] => 1
            [name] => G154
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

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

SACADA Database Code: 448

Topology: nbo-x-d-4,4-C2/m-2

# of independent nodes (IN): 2
Transitivity: [2451]
Space Group: I2/m
Pearson: mS10
Coordination Number (CN): 4

Year: 2017

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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
nbo-x-d-4,4-C2/m-2 (SACADA #448)3.2131.412---SACADA¹
G154doi: 10.1002/cphc.201700151 
Elasticity tensor (kBar)¹

5506.0921877.12782538.18210.0000-0.0000-1430.6323
877.12789455.153021.3975-0.00000.0000-342.1346
2538.182121.39756523.6386-0.00000.0000850.4886
0.0000-0.0000-0.0000-1298.99792404.83450.0000
0.00000.00000.00002404.8345413.0896-0.0000
-1430.6323-342.1346850.48860.0000-0.00002297.3670

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 
xxx