SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 96
            [topology] => lcv
            [link_rcsr] => http://rcsr.net/nets/lcv
            [in_col] => 1
            [transitivity] => [1121]
            [space_group] => I4132
            [pearson] => cI12
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => lcv
            [sp_atoms] => 
            [caid] => 12
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.102
            [e_gap] => 
            [energy] => 2.025
            [bulk_mod] => 217.1
            [shear_mod] => 50.0
            [vicker_hard] => 8.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 97
            [topology] => lcv
            [link_rcsr] => http://rcsr.net/nets/lcv
            [in_col] => 1
            [transitivity] => [1121]
            [space_group] => I4132
            [pearson] => cI12
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => lcv
            [sp_atoms] => 
            [caid] => 12
            [nn] => 1
            [name] => K6 carbon
            [pressure] => 
            [density] => 2.169
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 228
            [shear_mod] => 52
            [vicker_hard] => 
            [ref_file] => /References/2014_JCP_K6_carbon_lcv
            [publ_year] => 2014
            [ref] => 
        )

    [2] => Array
        (
            [id] => 98
            [topology] => lcv
            [link_rcsr] => http://rcsr.net/nets/lcv
            [in_col] => 1
            [transitivity] => [1121]
            [space_group] => I4132
            [pearson] => cI12
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => lcv
            [sp_atoms] => 
            [caid] => 12
            [nn] => 2
            [name] => Tri-carbon
            [pressure] => 
            [density] => 
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2014_JP_CondMatt_235402_lcv
            [publ_year] => 2014
            [ref] => 
        )

    [3] => Array
        (
            [id] => 99
            [topology] => lcv
            [link_rcsr] => http://rcsr.net/nets/lcv
            [in_col] => 1
            [transitivity] => [1121]
            [space_group] => I4132
            [pearson] => cI12
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => lcv
            [sp_atoms] => 
            [caid] => 12
            [nn] => 3
            [name] => K6 carbon
            [pressure] => 
            [density] => 2.101
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 226
            [shear_mod] => 61
            [vicker_hard] => 
            [ref_file] => /References/2016_CrystGrowthDes_16_1360
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 12

Topology: lcv

# of independent nodes (IN): 1
Transitivity: [1121]
Space Group: I4132
Pearson: cI12
Coordination Number (CN): 4

Year: 2014

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
lcv (SACADA #12)		2.102		2.025	217.1	50.0	8.0	SACADA¹
K6 carbon		2.169	Metal		228	52		doi: 10.1063/1.4864109
Tri-carbon			Metal					doi: 10.1088/0953-8984/26/23/235402
K6 carbon		2.101			226	61		doi: 10.1021/acs.cgd.5b01490

Elasticity tensor (kBar)¹

3294.0286	1609.7379	1609.7379	0.0000	-0.0000	0.0000
1609.7379	3294.0286	1609.7379	0.0000	-0.0000	-0.0000
1609.7379	1609.7379	3294.0286	-0.0000	0.0000	0.0000
0.0000	0.0000	-0.0000	346.5165	0.0000	-0.0000
-0.0000	-0.0000	0.0000	0.0000	346.5165	-0.0000
-0.0000	-0.0000	0.0000	-0.0000	-0.0000	346.5165

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