SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1055
            [topology] => 4<sup>5</sup>T14
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5984]
            [space_group] => I2/m
            [pearson] => mS20
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T14
            [sp_atoms] => 
            [caid] => 247
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.424
            [e_gap] => 
            [energy] => 0.719
            [bulk_mod] => 422.2
            [shear_mod] => 459.4
            [vicker_hard] => 85.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1056
            [topology] => 4<sup>5</sup>T14
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5984]
            [space_group] => I2/m
            [pearson] => mS20
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T14
            [sp_atoms] => 
            [caid] => 247
            [nn] => 1
            [name] => C2/m-20
            [pressure] => 25.0
            [density] => 3.374
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 85.9
            [ref_file] => /References/2013_JChemPhys_138_114101
            [publ_year] => 2013
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1057
            [topology] => 4<sup>5</sup>T14
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5984]
            [space_group] => I2/m
            [pearson] => mS20
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T14
            [sp_atoms] => 
            [caid] => 247
            [nn] => 2
            [name] => C2/m-20
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_RSCAdv_4_5T14_4_4T85
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 247

Topology: 4⁵T14

# of independent nodes (IN): 5
Transitivity: [5984]
Space Group: I2/m
Pearson: mS20
Coordination Number (CN): 4

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁵T14 (SACADA #247)		3.424		0.719	422.2	459.4	85.4	SACADA¹
C2/m-20	25.0	3.374					85.9	doi: 10.1063/1.4794424
C2/m-20								doi: 10.1039/c6ra02081j

Elasticity tensor (kBar)¹

11620.1468	683.5957	1239.4204	0.0000	0.0000	206.8280
683.5957	11328.1057	868.8551	0.0000	-0.0000	-237.3128
1239.4204	868.8551	9562.5694	-0.0000	0.0000	-148.3670
0.0000	0.0000	-0.0000	5057.3560	-530.4435	0.0000
0.0000	-0.0000	0.0000	-530.4435	4209.8858	0.0000
206.8280	-237.3128	-148.3670	0.0000	0.0000	3957.7700

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