GENERAL INFO

Title: /termination/Sn_term/M/pathways/I2_adj I2_adj
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99767
Program: vasp 6.4.2
Author: Benzidi, Hind
Formula: C192H264F24I56N24O2Sn16
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: 0
NELECT: 1948.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 16.916244507
b = 16.639328003
c = 42.86227417
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
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -3213.24850354 eV
E0: -3213.22349125 eV
dE: 0.0002256621 eV
E-fermi: -0.2288 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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