SACADA 3D

Array ( [0] => Array ( [id] => 1214 [topology] => 37,42T1 [link_rcsr] => [in_col] => 9 [transitivity] => [9(16)(12)5] [space_group] => Immm [pearson] => oI120 [cn] => 3, 4 (11:4) [Year] => 2007 [cn_sort] => 003-004-011-004- [topology_str] => 37,42T1 [sp_atoms] => [caid] => 306 [nn] => 0 [name] => [pressure] => [density] => [e_gap] => [energy] => CT [bulk_mod] => [shear_mod] => [vicker_hard] => [ref_file] => [publ_year] => [ref] => ) [1] => Array ( [id] => 1215 [topology] => 37,42T1 [link_rcsr] => [in_col] => 9 [transitivity] => [9(16)(12)5] [space_group] => Immm [pearson] => oI120 [cn] => 3, 4 (11:4) [Year] => 2007 [cn_sort] => 003-004-011-004- [topology_str] => 37,42T1 [sp_atoms] => [caid] => 306 [nn] => 1 [name] => c-C60 polymer [pressure] => 15 [density] => [e_gap] => Metal [energy] => [bulk_mod] => 152 [shear_mod] => [vicker_hard] => [ref_file] => /References/2007_JChemPhys_127_134906 [publ_year] => 2007 [ref] => ) [2] => Array ( [id] => 1216 [topology] => 37,42T1 [link_rcsr] => [in_col] => 9 [transitivity] => [9(16)(12)5] [space_group] => Immm [pearson] => oI120 [cn] => 3, 4 (11:4) [Year] => 2007 [cn_sort] => 003-004-011-004- [topology_str] => 37,42T1 [sp_atoms] => [caid] => 306 [nn] => 2 [name] => c-C60 polymer [pressure] => [density] => 2.65 [e_gap] => [energy] => [bulk_mod] => [shear_mod] => [vicker_hard] => [ref_file] => /References/2008_JAmChemSoc_130_4303 [publ_year] => 2008 [ref] => ) [3] => Array ( [id] => 1217 [topology] => 37,42T1 [link_rcsr] => [in_col] => 9 [transitivity] => [9(16)(12)5] [space_group] => Immm [pearson] => oI120 [cn] => 3, 4 (11:4) [Year] => 2007 [cn_sort] => 003-004-011-004- [topology_str] => 37,42T1 [sp_atoms] => [caid] => 306 [nn] => 3 [name] => c-C60 polymer [pressure] => [density] => [e_gap] => [energy] => [bulk_mod] => [shear_mod] => [vicker_hard] => [ref_file] => /References/2010_Dalton_38_1901 [publ_year] => 2010 [ref] => ) )

SACADA Database Code: 306

Topology: 3⁷,4²T1

# of independent nodes (IN): 9
Transitivity: [9(16)(12)5]
Space Group: Immm
Pearson: oI120
Coordination Number (CN): 3, 4 (11:4)

Year: 2007

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Refs
3⁷,4²T1 (SACADA #306)				CT		SACADA¹
c-C60 polymer	15		Metal		152	doi: 10.1063/1.2771162
c-C60 polymer		2.65				doi: 10.1021/ja076761k
c-C60 polymer						doi: 10.1039/B918480E

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