/FASnX3/FASnCl3/Cubic PBEsol-SOC

Title:	/FASnX3/FASnCl3/Cubic PBEsol-SOC
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/66899
Program:	vasp 6.3.0
Author:	Echeverria, Carlos
Formula:	CH5Cl3N2Sn
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:	54.0000
EDIFF:
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 5.497446151973412
b = 5.497337407485858
c = 5.843726614000003
α = 90.0
β = 90.0
γ = 85.96

Nuclei charge


Sn	14.000
Cl	7.000
C	4.000
N	5.000
H	1.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-60.96905103	eV
E0:	-60.96905103	eV
E-fermi:	1.9857	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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