# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c5ff0df-8a1f-4b30-bdd0-1b5ba603637c/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for YI3 / R-3 (148) / materials id 571442](https://mdr.nims.go.jp/datasets/072df8c0-54a7-44bc-8919-299c8a5c61c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 263.413800     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 263.413800     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Y I   1.0     7.4593236000000003   -0.0000001300000000    0.0000000000000000    -3.7296616899999999    6.4599637999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9099652499999991 Y I   6  18Direct   0.6666666700000000  0.3333333300000000  0.4997356100000000   0.3333333300000000  0.6666666700000000  0.5002643900000000   0.3333333300000000  0.6666666700000000  0.8330689500000000   0.0000000000000000  0.0000000000000000  0.8335977200000000   0.0000000000000000  0.0000000000000000  0.1664022800000000   0.6666666700000000  0.3333333300000000  0.1669310500000000   0.6538985600000000  0.6532694200000000  0.5836750600000000   0.6532694200000000  0.9993708600000000  0.4163249400000000   0.0006291400000000  0.6538985600000000  0.4163249400000000   0.3461014400000000  0.3467305800000000  0.4163249400000000   0.9993708600000000  0.3461014400000000  0.5836750600000000   0.3467305800000000  0.0006291400000000  0.5836750600000000   0.3205652200000000  0.9866027500000000  0.9170083900000000   0.3199360800000000  0.3327041900000000  0.7496582800000000   0.6672958099999999  0.9872318900000000  0.7496582800000000   0.0127681100000000  0.6800639200000000  0.7496582800000000   0.6660375199999999  0.6794347800000000  0.9170083900000000   0.0133972500000000  0.3339624800000000  0.9170083900000000   0.9872318900000000  0.3199360800000000  0.2503417200000000   0.9866027500000000  0.6660375199999999  0.0829916100000000   0.3339624800000000  0.3205652200000000  0.0829916100000000   0.6794347800000000  0.0133972500000000  0.0829916100000000   0.3327041900000000  0.0127681100000000  0.2503417200000000   0.6800639200000000  0.6672958099999999  0.2503417200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 263.413800     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000