SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1001
            [topology] => 4<sup>4</sup>T38
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [49(12)9]
            [space_group] => Cmmm
            [pearson] => oS32
            [cn] => 4
            [Year] => 1997
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T38
            [sp_atoms] => 
            [caid] => 231
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.497
            [e_gap] => 
            [energy] => 0.646
            [bulk_mod] => 440.2
            [shear_mod] => 501.0
            [vicker_hard] => 94.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1002
            [topology] => 4<sup>4</sup>T38
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [49(12)9]
            [space_group] => Cmmm
            [pearson] => oS32
            [cn] => 4
            [Year] => 1997
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T38
            [sp_atoms] => 
            [caid] => 231
            [nn] => 1
            [name] => (RL3)2
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/1997_bct_C4first
            [publ_year] => 1997
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1003
            [topology] => 4<sup>4</sup>T38
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [49(12)9]
            [space_group] => Cmmm
            [pearson] => oS32
            [cn] => 4
            [Year] => 1997
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T38
            [sp_atoms] => 
            [caid] => 231
            [nn] => 2
            [name] => oC32
            [pressure] => 
            [density] => 
            [e_gap] => 3.00
            [energy] => 
            [bulk_mod] => 457.4
            [shear_mod] => 522.2
            [vicker_hard] => 96.2
            [ref_file] => /References/2013_PhysChemChemPhys_15_14120
            [publ_year] => 2013
            [ref] => 
        )

    [3] => Array
        (
            [id] => 1004
            [topology] => 4<sup>4</sup>T38
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [49(12)9]
            [space_group] => Cmmm
            [pearson] => oS32
            [cn] => 4
            [Year] => 1997
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T38
            [sp_atoms] => 
            [caid] => 231
            [nn] => 3
            [name] => oC32
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_ChinPhysLett_3_096201
            [publ_year] => 2015
            [ref] => 
        )

    [4] => Array
        (
            [id] => 1005
            [topology] => 4<sup>4</sup>T38
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [49(12)9]
            [space_group] => Cmmm
            [pearson] => oS32
            [cn] => 4
            [Year] => 1997
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T38
            [sp_atoms] => 
            [caid] => 231
            [nn] => 4
            [name] => oC32
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_PhysRevB_93_085201
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 231

Topology: 4⁴T38

# of independent nodes (IN): 4
Transitivity: [49(12)9]
Space Group: Cmmm
Pearson: oS32
Coordination Number (CN): 4

Year: 1997

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁴T38 (SACADA #231)		3.497		0.646	440.2	501.0	94.2	SACADA¹
(RL3)2								doi: 10.1016/S0379-6779(97)81165-4
oC32			3.00		457.4	522.2	96.2	doi: 10.1039/c3cp51746b
oC32								doi: 10.1088/0256-307x/32/9/096201
oC32								doi: 10.1103/PhysRevB.93.085201

Elasticity tensor (kBar)¹

11570.0999	511.6592	1019.6583	0.0000	-0.0000	0.0000
511.6592	12314.2485	251.1586	-0.0000	-0.0000	-0.0000
1019.6583	251.1586	12178.6436	-0.0000	0.0000	-0.0000
0.0000	-0.0000	-0.0000	3972.5306	0.0000	0.0000
-0.0000	-0.0000	0.0000	0.0000	4597.9289	0.0000
0.0000	-0.0000	-0.0000	0.0000	0.0000	5318.2574

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