SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 520
            [topology] => 4<sup>2</sup>T111
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2232]
            [space_group] => I-42d
            [pearson] => tI12
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T111
            [sp_atoms] => 
            [caid] => 97
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.699
            [e_gap] => 
            [energy] => 1.108
            [bulk_mod] => 447.3
            [shear_mod] => 563.1
            [vicker_hard] => 107.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 521
            [topology] => 4<sup>2</sup>T111
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2232]
            [space_group] => I-42d
            [pearson] => tI12
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T111
            [sp_atoms] => 
            [caid] => 97
            [nn] => 1
            [name] => tI12
            [pressure] => 
            [density] => 
            [e_gap] => 4.1
            [energy] => 
            [bulk_mod] => 425.0
            [shear_mod] => 
            [vicker_hard] => 87.2
            [ref_file] => /References/2011_PhysRev_B_83_193410
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 522
            [topology] => 4<sup>2</sup>T111
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2232]
            [space_group] => I-42d
            [pearson] => tI12
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T111
            [sp_atoms] => 
            [caid] => 97
            [nn] => 2
            [name] => tI12
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_ProgressChem24_6_1050_3DCAllotrop
            [publ_year] => 2012
            [ref] => 
        )

    [3] => Array
        (
            [id] => 523
            [topology] => 4<sup>2</sup>T111
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2232]
            [space_group] => I-42d
            [pearson] => tI12
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T111
            [sp_atoms] => 
            [caid] => 97
            [nn] => 3
            [name] => tI12
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_JSuperHardMat_35_1
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 97

Topology: 4²T111

# of independent nodes (IN): 2
Transitivity: [2232]
Space Group: I-42d
Pearson: tI12
Coordination Number (CN): 4

Year: 2011

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4²T111 (SACADA #97)		3.699		1.108	447.3	563.1	107.4	SACADA¹
tI12			4.1		425.0		87.2	doi: 10.1103/PhysRevB.83.193410
tI12								link
tI12								doi: 10.3103/s1063457613010012

Elasticity tensor (kBar)¹

11762.4928	577.8491	872.3040	0.0000	-0.0000	0.0000
577.8491	11762.4928	872.3040	0.0000	0.0000	-0.0000
872.3040	872.3040	12099.8818	-0.0000	0.0000	-0.0000
0.0000	0.0000	-0.0000	5349.9455	-0.0000	-0.0000
-0.0000	0.0000	-0.0000	-0.0000	5862.5085	-0.0000
0.0000	-0.0000	0.0000	-0.0000	0.0000	5862.5086

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