SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1142
            [topology] => mgz-x-d
            [link_rcsr] => http://rcsr.net/nets/mgz-x-d
            [in_col] => 7
            [transitivity] => [7(11)83]
            [space_group] => P63/mmc
            [pearson] => hP68
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => mgz-x-d
            [sp_atoms] => 
            [caid] => 277
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.062
            [e_gap] => 
            [energy] => 0.675
            [bulk_mod] => 383.7
            [shear_mod] => 425.7
            [vicker_hard] => 79.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1143
            [topology] => mgz-x-d
            [link_rcsr] => http://rcsr.net/nets/mgz-x-d
            [in_col] => 7
            [transitivity] => [7(11)83]
            [space_group] => P63/mmc
            [pearson] => hP68
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => mgz-x-d
            [sp_atoms] => 
            [caid] => 277
            [nn] => 1
            [name] => Clathrate V
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_JPCC_finland
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1144
            [topology] => mgz-x-d
            [link_rcsr] => http://rcsr.net/nets/mgz-x-d
            [in_col] => 7
            [transitivity] => [7(11)83]
            [space_group] => P63/mmc
            [pearson] => hP68
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => mgz-x-d
            [sp_atoms] => 
            [caid] => 277
            [nn] => 2
            [name] => Clathrate V
            [pressure] => 
            [density] => 3.03
            [e_gap] => 3.84
            [energy] => 
            [bulk_mod] => 366.5
            [shear_mod] => 
            [vicker_hard] => 82.5
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

    [3] => Array
        (
            [id] => 1145
            [topology] => mgz-x-d
            [link_rcsr] => http://rcsr.net/nets/mgz-x-d
            [in_col] => 7
            [transitivity] => [7(11)83]
            [space_group] => P63/mmc
            [pearson] => hP68
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => mgz-x-d
            [sp_atoms] => 
            [caid] => 277
            [nn] => 3
            [name] => L5
            [pressure] => 
            [density] => 3.05
            [e_gap] => 6.0
            [energy] => 
            [bulk_mod] => 403
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_StructChem_23981_986
            [publ_year] => 2012
            [ref] => 
        )

    [4] => Array
        (
            [id] => 1146
            [topology] => mgz-x-d
            [link_rcsr] => http://rcsr.net/nets/mgz-x-d
            [in_col] => 7
            [transitivity] => [7(11)83]
            [space_group] => P63/mmc
            [pearson] => hP68
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => mgz-x-d
            [sp_atoms] => 
            [caid] => 277
            [nn] => 4
            [name] => KVII
            [pressure] => 
            [density] => 3.05
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 403
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_JChemPhys138_164703_KelvinC
            [publ_year] => 2013
            [ref] => 
        )

    [5] => Array
        (
            [id] => 1147
            [topology] => mgz-x-d
            [link_rcsr] => http://rcsr.net/nets/mgz-x-d
            [in_col] => 7
            [transitivity] => [7(11)83]
            [space_group] => P63/mmc
            [pearson] => hP68
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => mgz-x-d
            [sp_atoms] => 
            [caid] => 277
            [nn] => 5
            [name] => Clathrate II-2H
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013CPC_FInland
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 277

Topology: mgz-x-d

# of independent nodes (IN): 7
Transitivity: [7(11)83]
Space Group: P63/mmc
Pearson: hP68
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
mgz-x-d (SACADA #277)		3.062		0.675	383.7	425.7	79.6	SACADA¹
Clathrate V								doi: 10.1021/jp205676p
Clathrate V		3.03	3.84		366.5		82.5	doi: 10.1021/ic102178d
L5		3.05	6.0		403			doi: 10.1007/s11224-012-0040-0
KVII		3.05			403			doi: 10.1063/1.4802002
Clathrate II-2H								doi: 10.1002/cphc.201300133

Elasticity tensor (kBar)¹

9470.8035	1040.3387	980.5831	-0.0000	0.0000	0.0000
1040.3387	9470.8035	980.5831	-0.0000	-0.0000	0.0000
980.5831	980.5831	9582.6154	-0.0000	-0.0000	-0.0000
-0.0000	-0.0000	-0.0000	4215.2324	-0.0000	0.0000
0.0000	-0.0000	-0.0000	0.0000	4282.4395	-0.0000
-0.0000	0.0000	-0.0000	0.0000	-0.0000	4282.4395

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