/MASnX3/MASnCl3/Triclinic PBEsol-SOC

Title:	/MASnX3/MASnCl3/Triclinic PBEsol-SOC
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/66872
Program:	vasp 6.3.0
Author:	Echeverria, Carlos
Formula:	C2H12Cl6N2Sn2
Calculation type:	Single point
Functional:	PBEsol
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.02
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	100.0000
EDIFF:
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 5.647131936239049
b = 7.706555384928479
c = 7.685277214027827
α = 89.89
β = 89.81
γ = 89.85

Nuclei charge


N	5.000
C	4.000
Sn	14.000
Cl	7.000
H	1.000

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

JOB |

Gibbs energy:	-112.27873378	eV
E0:	-112.27873378	eV
E-fermi:	2.0243	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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