SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1104
            [topology] => 4<sup>6</sup>T17
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(10)95]
            [space_group] => Pbam
            [pearson] => oP24-I
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T17
            [sp_atoms] => 
            [caid] => 264
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.448
            [e_gap] => 
            [energy] => 0.638
            [bulk_mod] => 433.3
            [shear_mod] => 486.0
            [vicker_hard] => 91.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1105
            [topology] => 4<sup>6</sup>T17
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(10)95]
            [space_group] => Pbam
            [pearson] => oP24-I
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T17
            [sp_atoms] => 
            [caid] => 264
            [nn] => 1
            [name] => oP24-I
            [pressure] => 0-20
            [density] => 3.409
            [e_gap] => 4.7
            [energy] => 
            [bulk_mod] => 418
            [shear_mod] => 
            [vicker_hard] => 91.1
            [ref_file] => /References/2015_PhysChemChemPhys_17_1332
            [publ_year] => 2015
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1106
            [topology] => 4<sup>6</sup>T17
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(10)95]
            [space_group] => Pbam
            [pearson] => oP24-I
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T17
            [sp_atoms] => 
            [caid] => 264
            [nn] => 2
            [name] => Pbam
            [pressure] => 
            [density] => 
            [e_gap] => 4.57
            [energy] => 
            [bulk_mod] => 416
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015PhysRevB91_214104
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 264

Topology: 4⁶T17

# of independent nodes (IN): 6
Transitivity: [6(10)95]
Space Group: Pbam
Pearson: oP24-I
Coordination Number (CN): 4

Year: 2015

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁶T17 (SACADA #264)		3.448		0.638	433.3	486.0	91.1	SACADA¹
oP24-I	0-20	3.409	4.7		418		91.1	doi: 10.1039/c4cp04569f
Pbam			4.57		416			doi: 10.1103/PhysRevB.91.214104

Elasticity tensor (kBar)¹

10399.8163	1379.4777	1173.3015	-0.0000	0.0000	-0.0000
1379.4777	11349.1886	331.0372	0.0000	-0.0000	0.0000
1173.3015	331.0372	11478.7863	-0.0000	0.0000	0.0000
-0.0000	0.0000	-0.0000	4674.6189	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	4316.4320	-0.0000
-0.0000	0.0000	0.0000	0.0000	-0.0000	5298.0653

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