SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1200
            [topology] => ajk1
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(14)(12)9]
            [space_group] => Pm-3n
            [pearson] => cP230
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk1
            [sp_atoms] => 
            [caid] => 301
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.342
            [e_gap] => 
            [energy] => 0.784
            [bulk_mod] => 381.2
            [shear_mod] => 448.3
            [vicker_hard] => 84.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1201
            [topology] => ajk1
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(14)(12)9]
            [space_group] => Pm-3n
            [pearson] => cP230
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk1
            [sp_atoms] => 
            [caid] => 301
            [nn] => 1
            [name] => clathrates I-100
            [pressure] => 
            [density] => 3.33
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 422
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_JPCC_finland
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1202
            [topology] => ajk1
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(14)(12)9]
            [space_group] => Pm-3n
            [pearson] => cP230
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk1
            [sp_atoms] => 
            [caid] => 301
            [nn] => 2
            [name] => clathrates I-100
            [pressure] => 
            [density] => 3.33
            [e_gap] => 6.7
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

)

SACADA Database Code: 301

Topology: ajk1

# of independent nodes (IN): 9
Transitivity: [9(14)(12)9]
Space Group: Pm-3n
Pearson: cP230
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
ajk1 (SACADA #301)		3.342		0.784	381.2	448.3	84.8	SACADA¹
clathrates I-100		3.33			422			doi: 10.1021/jp205676p
clathrates I-100		3.33	6.7					doi: 10.1021/ic102178d

Elasticity tensor (kBar)¹

9625.4628	906.2369	906.2369	-0.0000	0.0000	-0.0000
906.2369	9625.4628	906.2369	-0.0000	0.0000	0.0000
906.2369	906.2369	9625.4628	-0.0000	-0.0000	0.0000
-0.0000	0.0000	0.0000	4567.0690	-0.0000	-0.0000
-0.0000	0.0000	0.0000	-0.0000	4567.0690	0.0000
-0.0000	0.0000	0.0000	-0.0000	0.0000	4567.0690

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