SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1148
            [topology] => 4<sup>7</sup>T12
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(11)(10)6]
            [space_group] => Pnma
            [pearson] => oP28
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T12
            [sp_atoms] => 
            [caid] => 278
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.455
            [e_gap] => 
            [energy] => 0.672
            [bulk_mod] => 427.9
            [shear_mod] => 471.7
            [vicker_hard] => 88.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1149
            [topology] => 4<sup>7</sup>T12
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(11)(10)6]
            [space_group] => Pnma
            [pearson] => oP28
            [cn] => 4
            [Year] => 2015
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T12
            [sp_atoms] => 
            [caid] => 278
            [nn] => 1
            [name] => oP28
            [pressure] => 0-20
            [density] => 3.415
            [e_gap] => 4.7
            [energy] => 
            [bulk_mod] => 412
            [shear_mod] => 
            [vicker_hard] => 90.9
            [ref_file] => /References/2015_PhysChemChemPhys_17_1332
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 278

Topology: 4⁷T12

# of independent nodes (IN): 7
Transitivity: [7(11)(10)6]
Space Group: Pnma
Pearson: oP28
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
4⁷T12 (SACADA #278)		3.455		0.672	427.9	471.7	88.0	SACADA¹
oP28	0-20	3.415	4.7		412		90.9	doi: 10.1039/c4cp04569f

Elasticity tensor (kBar)¹

10136.3941	1056.2583	1723.3153	-0.0000	0.0000	0.0000
1056.2583	11390.4149	517.0127	0.0000	0.0000	0.0000
1723.3153	517.0127	10393.3491	0.0000	0.0000	-0.0000
-0.0000	0.0000	0.0000	5269.0132	-0.0000	-0.0000
0.0000	0.0000	0.0000	-0.0000	4252.3376	0.0000
0.0000	0.0000	-0.0000	-0.0000	0.0000	4637.7222

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