SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 538
            [topology] => tfh
            [link_rcsr] => http://rcsr.net/nets/tfh
            [in_col] => 2
            [transitivity] => [2322]
            [space_group] => Im-3
            [pearson] => cI40
            [cn] => 3, 4 (1:1)
            [Year] => 2010
            [cn_sort] => 003-004-001-001-
            [topology_str] => tfh
            [sp_atoms] => 
            [caid] => 101
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.420
            [e_gap] => 
            [energy] => 1.234
            [bulk_mod] => 203.9
            [shear_mod] => 153.2
            [vicker_hard] => 19.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 539
            [topology] => tfh
            [link_rcsr] => http://rcsr.net/nets/tfh
            [in_col] => 2
            [transitivity] => [2322]
            [space_group] => Im-3
            [pearson] => cI40
            [cn] => 3, 4 (1:1)
            [Year] => 2010
            [cn_sort] => 003-004-001-001-
            [topology_str] => tfh
            [sp_atoms] => 
            [caid] => 101
            [nn] => 1
            [name] => bcc-C20
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2010_JSuperhardMat_32_67
            [publ_year] => 2010
            [ref] => 
        )

    [2] => Array
        (
            [id] => 540
            [topology] => tfh
            [link_rcsr] => http://rcsr.net/nets/tfh
            [in_col] => 2
            [transitivity] => [2322]
            [space_group] => Im-3
            [pearson] => cI40
            [cn] => 3, 4 (1:1)
            [Year] => 2010
            [cn_sort] => 003-004-001-001-
            [topology_str] => tfh
            [sp_atoms] => 
            [caid] => 101
            [nn] => 2
            [name] => bcc-C20
            [pressure] => 
            [density] => 2.47
            [e_gap] => 2.26
            [energy] => 
            [bulk_mod] => 200.06
            [shear_mod] => 156.94
            [vicker_hard] => 
            [ref_file] => /References/2012_JPhysChemC116_24233_ExoticCubC
            [publ_year] => 2012
            [ref] => 
        )

)

SACADA Database Code: 101

Topology: tfh

# of independent nodes (IN): 2
Transitivity: [2322]
Space Group: Im-3
Pearson: cI40
Coordination Number (CN): 3, 4 (1:1)

Year: 2010

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
tfh (SACADA #101)		2.420		1.234	203.9	153.2	19.6	SACADA¹
bcc-C20								doi: 10.3103/s1063457610020012
bcc-C20		2.47	2.26		200.06	156.94		doi: 10.1021/jp3064323

Elasticity tensor (kBar)¹

3812.0570	1151.6302	1151.6302	0.0000	0.0000	-0.0000
1151.6302	3812.0570	1151.6302	0.0000	-0.0000	-0.0000
1151.6302	1151.6302	3812.0570	-0.0000	-0.0000	-0.0000
0.0000	-0.0000	-0.0000	1685.0873	-0.0000	-0.0000
0.0000	-0.0000	-0.0000	-0.0000	1685.0873	0.0000
-0.0000	0.0000	0.0000	-0.0000	0.0000	1685.0873

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