SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 837
            [topology] => 3<sup>2</sup>,4T97
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3862]
            [space_group] => P21/m
            [pearson] => mP12
            [cn] => 3, 4 (2:1)
            [Year] => 2013
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T97
            [sp_atoms] => 
            [caid] => 190
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.260
            [e_gap] => 
            [energy] => 0.947
            [bulk_mod] => 250.6
            [shear_mod] => 125.4
            [vicker_hard] => 16.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 838
            [topology] => 3<sup>2</sup>,4T97
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3862]
            [space_group] => P21/m
            [pearson] => mP12
            [cn] => 3, 4 (2:1)
            [Year] => 2013
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T97
            [sp_atoms] => 
            [caid] => 190
            [nn] => 1
            [name] => AGM-12
            [pressure] => 
            [density] => 2.23
            [e_gap] => 1.66
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_AdvFunctMater
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 190

Topology: 3²,4T97

# of independent nodes (IN): 3
Transitivity: [3862]
Space Group: P21/m
Pearson: mP12
Coordination Number (CN): 3, 4 (2:1)

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4T97 (SACADA #190)		2.260		0.947	250.6	125.4	16.3	SACADA¹
AGM-12		2.23	1.66					doi: 10.1002/adfm.201301077

Elasticity tensor (kBar)¹

3460.2939	1629.4777	1181.1349	-0.0000	-0.0000	445.5207
1629.4777	7052.5112	1223.1221	0.0000	-0.0000	272.9946
1181.1349	1223.1221	4884.7318	0.0000	0.0000	244.7797
-0.0000	0.0000	0.0000	1962.5185	531.0581	0.0000
-0.0000	-0.0000	0.0000	531.0581	2310.5100	0.0000
445.5207	272.9946	244.7797	0.0000	0.0000	262.6498

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