SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1421
            [topology] => 4<sup>5</sup>T53
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(10)95]
            [space_group] => I2/a
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T53
            [sp_atoms] => 
            [caid] => 399
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.488
            [e_gap] => 
            [energy] => 0.861
            [bulk_mod] => 408.0
            [shear_mod] => 471.9
            [vicker_hard] => 89.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1422
            [topology] => 4<sup>5</sup>T53
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(10)95]
            [space_group] => I2/a
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T53
            [sp_atoms] => 
            [caid] => 399
            [nn] => 1
            [name] => G90
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 399

Topology: 4⁵T53

# of independent nodes (IN): 5
Transitivity: [5(10)95]
Space Group: I2/a
Pearson: mS32
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁵T53 (SACADA #399)		3.488		0.861	408.0	471.9	89.0	SACADA¹
G90								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10163.9451	1731.9271	580.4327	-0.0001	0.0000	-636.7958
1731.9271	9125.0166	726.8601	-0.0001	0.0000	197.7206
580.4327	726.8601	11394.5310	-0.0000	0.0000	-582.9563
-0.0001	-0.0001	-0.0000	5189.7487	-220.9364	0.0000
0.0000	0.0000	0.0000	-220.9364	4585.4910	-0.0000
-636.7958	197.7206	-582.9563	0.0000	-0.0000	4744.2082

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