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

SACADA Database Code: 213

Topology: znp

# of independent nodes (IN): 4
Transitivity: [4664]
Space Group: Cmcm
Pearson: oS24
Coordination Number (CN): 4

Year: 2012

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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
znp (SACADA #213)3.4380.659426.4470.887.9SACADA¹
S-carbon3.3994.342468.45doi: 10.1016/j.ssc.2012.05.022 
C-carbondoi: 10.1021/ja304380p 
S-carbon3.4014.342416.2379.55doi: 10.3103/s1063457612060123 
C-carbon4.38427.8doi: 10.1039/c2cp24066a 
S-carbondoi: 10.3103/s1063457613010012 
12Bdoi: 10.1103/PhysRevB.88.014102 
C-carbon491doi: 10.1016/j.carbon.2014.06.050 
S-carbondoi: 10.1088/0256-307x/32/9/096201 
C-carbondoi: 10.1142/s0217984915300112 
S-carbondoi: 10.1103/PhysRevB.93.085201 
Elasticity tensor (kBar)¹

11398.41521085.1136371.3694-0.00000.0000-0.0000
1085.11369964.85361729.9441-0.00000.0000-0.0000
371.36941729.944110644.38300.00000.00000.0000
-0.0000-0.00000.00005124.61970.0000-0.0000
0.00000.00000.00000.00004773.99990.0000
-0.0000-0.00000.0000-0.00000.00004159.4667

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