SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 813
            [topology] => cas
            [link_rcsr] => http://rcsr.net/nets/cas
            [in_col] => 3
            [transitivity] => [3653]
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => cas
            [sp_atoms] => 
            [caid] => 181
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.270
            [e_gap] => 
            [energy] => 0.245
            [bulk_mod] => 392.5
            [shear_mod] => 408.0
            [vicker_hard] => 74.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 814
            [topology] => cas
            [link_rcsr] => http://rcsr.net/nets/cas
            [in_col] => 3
            [transitivity] => [3653]
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => cas
            [sp_atoms] => 
            [caid] => 181
            [nn] => 1
            [name] => C<sub>CAS</sub>
            [pressure] => 
            [density] => 3.27
            [e_gap] => 3.18
            [energy] => 
            [bulk_mod] => 407.0
            [shear_mod] => 
            [vicker_hard] => 89.2
            [ref_file] => /References/2016_JAppPhys_120_165101
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 181

Topology: cas

# of independent nodes (IN): 3
Transitivity: [3653]
Space Group: Cmcm
Pearson: oS24
Coordination Number (CN): 4

Year: 2016

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
cas (SACADA #181)		3.270		0.245	392.5	408.0	74.6	SACADA¹
C_CAS		3.27	3.18		407.0		89.2	doi: 10.1063/1.4965721

Elasticity tensor (kBar)¹

10762.3634	521.8363	540.1177	0.0000	-0.0000	0.0000
521.8363	11630.6809	693.0568	0.0000	-0.0000	-0.0000
540.1177	693.0568	9529.0384	0.0000	0.0000	0.0000
0.0000	0.0000	0.0000	4568.1583	0.0000	0.0000
-0.0000	0.0000	0.0000	0.0000	2674.6272	-0.0000
0.0000	-0.0000	0.0000	0.0000	-0.0000	3709.6940

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