/termination/Sn_term/M/pathways/Sn_tem/solv solv

Title:	/termination/Sn_term/M/pathways/Sn_tem/solv solv
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99766
Program:	vasp 6.4.2
Author:	Benzidi, Hind
Formula:	C192H264F24I56N24Sn16
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	3
NELECT:	1936.0000
EDIFF:
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 16.916244507
b = 16.639328003
c = 39.094222509
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Sn	14.000
I	7.000
N	5.000
C	4.000
F	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:	-3237.18787298	eV
E0:	-3237.18787298	eV
E-fermi:	-0.2005	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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