SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1088
            [topology] => 3<sup>2</sup>,4<sup>4</sup>T36
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(10)73]
            [space_group] => I2/m
            [pearson] => mS24
            [cn] => 3, 4 (1:2)
            [Year] => 2016
            [cn_sort] => 003-004-001-002-
            [topology_str] => 3<sup>2</sup>,4<sup>4</sup>T36
            [sp_atoms] => 
            [caid] => 261
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.200
            [e_gap] => 
            [energy] => 0.255
            [bulk_mod] => 294.4
            [shear_mod] => 319.2
            [vicker_hard] => 59.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1089
            [topology] => 3<sup>2</sup>,4<sup>4</sup>T36
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(10)73]
            [space_group] => I2/m
            [pearson] => mS24
            [cn] => 3, 4 (1:2)
            [Year] => 2016
            [cn_sort] => 003-004-001-002-
            [topology_str] => 3<sup>2</sup>,4<sup>4</sup>T36
            [sp_atoms] => 
            [caid] => 261
            [nn] => 1
            [name] => mC24
            [pressure] => 
            [density] => 
            [e_gap] => 0.06
            [energy] => 
            [bulk_mod] => 329.0
            [shear_mod] => 356.3
            [vicker_hard] => 65.3
            [ref_file] => /References/2016_AIPAdvance_055020
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 261

Topology: 3²,4⁴T36

# of independent nodes (IN): 6
Transitivity: [6(10)73]
Space Group: I2/m
Pearson: mS24
Coordination Number (CN): 3, 4 (1:2)

Year: 2016

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4⁴T36 (SACADA #261)		3.200		0.255	294.4	319.2	59.3	SACADA¹
mC24			0.06		329.0	356.3	65.3	doi: 10.1063/1.4952426

Elasticity tensor (kBar)¹

10899.8037	1457.7147	1025.0592	0.0000	0.0000	933.8349
1457.7147	11948.9785	766.3271	0.0000	-0.0000	162.5952
1025.0592	766.3271	2803.0749	-0.0000	-0.0000	774.7371
0.0000	0.0000	-0.0000	5081.0730	614.3686	0.0000
0.0000	-0.0000	-0.0000	614.3686	2832.2704	0.0000
933.8349	162.5952	774.7371	0.0000	0.0000	2479.2397

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