SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 825
            [topology] => 4<sup>3</sup>T85
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3763]
            [space_group] => C2/m
            [pearson] => mS16
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T85
            [sp_atoms] => 
            [caid] => 186
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.394
            [e_gap] => 
            [energy] => 0.775
            [bulk_mod] => 417.0
            [shear_mod] => 461.2
            [vicker_hard] => 86.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 826
            [topology] => 4<sup>3</sup>T85
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3763]
            [space_group] => C2/m
            [pearson] => mS16
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T85
            [sp_atoms] => 
            [caid] => 186
            [nn] => 1
            [name] => C2/m-16
            [pressure] => 0-100
            [density] => 3.344
            [e_gap] => 4.197
            [energy] => 
            [bulk_mod] => 398
            [shear_mod] => 458
            [vicker_hard] => 84.9
            [ref_file] => /References/2013_JChemPhys_138_114101
            [publ_year] => 2013
            [ref] => 
        )

    [2] => Array
        (
            [id] => 827
            [topology] => 4<sup>3</sup>T85
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3763]
            [space_group] => C2/m
            [pearson] => mS16
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T85
            [sp_atoms] => 
            [caid] => 186
            [nn] => 2
            [name] => C2/m-16
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_JMaterSci_50_7104
            [publ_year] => 2015
            [ref] => 
        )

    [3] => Array
        (
            [id] => 828
            [topology] => 4<sup>3</sup>T85
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3763]
            [space_group] => C2/m
            [pearson] => mS16
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T85
            [sp_atoms] => 
            [caid] => 186
            [nn] => 3
            [name] => C2/m-16
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_RSCAdv_4_5T14_4_4T85
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 186

Topology: 4³T85

# of independent nodes (IN): 3
Transitivity: [3763]
Space Group: C2/m
Pearson: mS16
Coordination Number (CN): 4

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
4³T85 (SACADA #186)		3.394		0.775	417.0	461.2	86.1	SACADA¹
C2/m-16	0-100	3.344	4.197		398	458	84.9	doi: 10.1063/1.4794424
C2/m-16								doi: 10.1007/s10853-015-9266-8
C2/m-16								doi: 10.1039/c6ra02081j

Elasticity tensor (kBar)¹

10681.4697	303.3818	957.9032	3.1601	-0.0421	-20.3467
303.3818	10530.8368	1430.2272	2.1774	0.8322	-167.6358
957.9032	1430.2272	10995.7214	5.8199	-0.3364	-48.6610
3.1601	2.1774	5.8199	3715.9672	-152.3788	0.3950
-0.0421	0.8322	-0.3364	-152.3788	5185.4398	2.6747
-20.3467	-167.6358	-48.6610	0.3950	2.6747	4501.1450

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