SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1261
            [topology] => 4<sup>12</sup>T2
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(20)(18)(10)]
            [space_group] => P2/m
            [pearson] => mP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T2
            [sp_atoms] => 
            [caid] => 327
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.427
            [e_gap] => 
            [energy] => 0.683
            [bulk_mod] => 406.6
            [shear_mod] => 461.1
            [vicker_hard] => 86.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1262
            [topology] => 4<sup>12</sup>T2
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(20)(18)(10)]
            [space_group] => P2/m
            [pearson] => mP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T2
            [sp_atoms] => 
            [caid] => 327
            [nn] => 1
            [name] => S-S'2Z2
            [pressure] => 8.3
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_PhysRevLet_108_135501
            [publ_year] => 2012
            [ref] => 
        )

)

SACADA Database Code: 327

Topology: 4¹²T2

# of independent nodes (IN): 12
Transitivity: [(12)(20)(18)(10)]
Space Group: P2/m
Pearson: mP24
Coordination Number (CN): 4

Year: 2012

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4¹²T2 (SACADA #327)		3.427		0.683	406.6	461.1	86.6	SACADA¹
S-S'2Z2	8.3							doi: 10.1103/PhysRevLett.108.135501

Elasticity tensor (kBar)¹

10170.8177	1075.2650	1313.3124	-0.0000	-0.0000	-61.3601
1075.2650	10988.5523	309.4776	-0.0000	-0.0000	23.8853
1313.3124	309.4776	10064.5750	0.0000	0.0000	90.1952
-0.0000	-0.0000	0.0000	5087.5778	41.2888	0.0000
-0.0000	-0.0000	0.0000	41.2888	3972.5701	-0.0000
-61.3601	23.8853	90.1952	0.0000	-0.0000	4597.8293

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