SACADA 3D

Array ( [0] => Array ( [id] => 1235 [topology] => 36,44T6 [link_rcsr] => [in_col] => 10 [transitivity] => [(10)(17)(11)4] [space_group] => R-3 [pearson] => hR180 [cn] => 3, 4 (3:2) [Year] => 2008 [cn_sort] => 003-004-003-002- [topology_str] => 36,44T6 [caid] => 315 [nn] => 0 [name] => [pressure] => [density] => 2.366 [e_gap] => [energy] => 1.058 [bulk_mod] => 191.9 [shear_mod] => 145.6 [vicker_hard] => 18.9 [ref_file] => [publ_year] => [ref] => ) [1] => Array ( [id] => 1236 [topology] => 36,44T6 [link_rcsr] => [in_col] => 10 [transitivity] => [(10)(17)(11)4] [space_group] => R-3 [pearson] => hR180 [cn] => 3, 4 (3:2) [Year] => 2008 [cn_sort] => 003-004-003-002- [topology_str] => 36,44T6 [caid] => 315 [nn] => 1 [name] => C60 Polymers R-3 [pressure] => [density] => 2.61 [e_gap] => 0.5 [energy] => [bulk_mod] => [shear_mod] => [vicker_hard] => [ref_file] => /References/2008_JAmChemSoc_130_4303 [publ_year] => 2008 [ref] => ) [2] => Array ( [id] => 1237 [topology] => 36,44T6 [link_rcsr] => [in_col] => 10 [transitivity] => [(10)(17)(11)4] [space_group] => R-3 [pearson] => hR180 [cn] => 3, 4 (3:2) [Year] => 2008 [cn_sort] => 003-004-003-002- [topology_str] => 36,44T6 [caid] => 315 [nn] => 2 [name] => C60 Polymers R-3 [pressure] => [density] => [e_gap] => [energy] => [bulk_mod] => [shear_mod] => [vicker_hard] => [ref_file] => /References/2010_Dalton_38_1901 [publ_year] => 2010 [ref] => ) [3] => Array ( [id] => 1238 [topology] => 36,44T6 [link_rcsr] => [in_col] => 10 [transitivity] => [(10)(17)(11)4] [space_group] => R-3 [pearson] => hR180 [cn] => 3, 4 (3:2) [Year] => 2008 [cn_sort] => 003-004-003-002- [topology_str] => 36,44T6 [caid] => 315 [nn] => 3 [name] => 3D fullerite with tetragonal unit cell [pressure] => [density] => [e_gap] => [energy] => [bulk_mod] => [shear_mod] => [vicker_hard] => [ref_file] => /References/2010_JSuperhardMat_32_67 [publ_year] => 2010 [ref] => ) )

SACADA Database Code: 315

Topology: 3⁶,4⁴T6

# of independent nodes (IN): 10
Transitivity: [(10)(17)(11)4]
Space Group: R-3
Pearson: hR180
Coordination Number (CN): 3, 4 (3:2)

Year: 2008

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Data

Name	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3⁶,4⁴T6 (SACADA #315)	2.366		1.058	191.9	145.6	18.9	SACADA¹
C60 Polymers R-3	2.61	0.5					doi: 10.1021/ja076761k
C60 Polymers R-3							doi: 10.1039/B918480E
3D fullerite with tetragonal unit cell							doi: 10.3103/s1063457610020012

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

Name

Pressure, GPa

Density, g/cm³

Gap, eV

Relative energy, eV/atom

Bulk, GPa

Shear, GPa

Vickers, GPa

Refs