SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 100
            [topology] => lcs
            [link_rcsr] => http://rcsr.net/nets/lcs
            [in_col] => 1
            [transitivity] => [1121]
            [space_group] => Ia-3d
            [pearson] => cI24
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => lcs
            [sp_atoms] => 
            [caid] => 13
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.512
            [e_gap] => 
            [energy] => 1.447
            [bulk_mod] => 427.2
            [shear_mod] => 457.4
            [vicker_hard] => 84.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

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            [topology] => lcs
            [link_rcsr] => http://rcsr.net/nets/lcs
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            [ref_file] => /References/2013_ZKristallogr_228_343_346
            [publ_year] => 2013
            [ref] => 
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            [topology_str] => lcs
            [sp_atoms] => 
            [caid] => 13
            [nn] => 2
            [name] => iceII-carbon
            [pressure] => 
            [density] => 3.46
            [e_gap] => 1.92
            [energy] => 
            [bulk_mod] => 406.1
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2014_JPCC_27502_Ice_Carbon
            [publ_year] => 2014
            [ref] => 
        )

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            [pearson] => cI24
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            [cn_sort] => 004-
            [topology_str] => lcs
            [sp_atoms] => 
            [caid] => 13
            [nn] => 3
            [name] => BC12
            [pressure] => 
            [density] => 3.461
            [e_gap] => 2.98
            [energy] => 
            [bulk_mod] => 393
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_PhysRevB91_214106
            [publ_year] => 2015
            [ref] => 
        )

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            [pearson] => cI24
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            [bulk_mod] => 441
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            [publ_year] => 2016
            [ref] => 
        )

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            [topology] => lcs
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            [pearson] => cI24
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
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            [energy] => 
            [bulk_mod] => 393
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_PhysRevB_94_174102
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 13

Topology: lcs

# of independent nodes (IN): 1
Transitivity: [1121]
Space Group: Ia-3d
Pearson: cI24
Coordination Number (CN): 4

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
lcs (SACADA #13)		3.512		1.447	427.2	457.4	84.6	SACADA¹
lcs								doi: 10.1524/zkri.2013.1620
iceII-carbon		3.46	1.92		406.1			doi: 10.1021/jp5080048
BC12		3.461	2.98		393			doi: 10.1103/PhysRevB.91.214106
BC12		3.461			441	451	65.65	doi: 10.1088/0953-8984/28/47/475402
BC12		3.461			393			doi: 10.1103/PhysRevB.94.174102

Elasticity tensor (kBar)¹

10843.8686	985.7520	985.7520	-0.0000	0.0000	-0.0000
985.7520	10843.8686	985.7520	0.0000	0.0000	0.0000
985.7520	985.7520	10843.8686	-0.0000	-0.0000	0.0000
-0.0000	0.0000	-0.0000	4349.6297	0.0000	0.0000
0.0000	0.0000	-0.0000	0.0000	4349.6297	-0.0000
-0.0000	0.0000	0.0000	0.0000	-0.0000	4349.6297

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