# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f984809-da40-4d5b-b9db-70c40f047bd4/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 Li3SbS3 / R-3 (148) / materials id 755463](https://mdr.nims.go.jp/datasets/dac477ad-3866-4b21-970a-998ff868c22d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  18</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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/POSCAR-unitcell Li Sb S   1.0     7.0318036499999996    0.0000000000000000    0.0000000000000000    -3.5159018199999998    6.0897205999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.1382752099999998 Li Sb S  18   6  18Direct   0.7119613800000000  0.6975065600000000  0.3816128000000000   0.6975065600000000  0.9855451800000000  0.6183872000000000   0.9855451800000000  0.2880386200000000  0.3816128000000000   0.0144548200000000  0.7119613800000000  0.6183872000000000   0.3024934400000000  0.0144548200000000  0.3816128000000000   0.2880386200000000  0.3024934400000000  0.6183872000000000   0.3786280500000000  0.0308398900000000  0.7149461300000000   0.3641732300000000  0.3188785100000000  0.9517205399999999   0.6522118400000000  0.6213719500000000  0.7149461300000000   0.6811214900000000  0.0452947200000000  0.9517205399999999   0.9691601100000000  0.3477881600000000  0.7149461300000000   0.9547052800000000  0.6358267700000000  0.9517205399999999   0.0452947200000000  0.3641732300000000  0.0482794600000000   0.0308398900000000  0.6522118400000000  0.2850538700000000   0.3188785100000000  0.9547052800000000  0.0482794600000000   0.3477881600000000  0.3786280500000000  0.2850538700000000   0.6358267700000000  0.6811214900000000  0.0482794600000000   0.6213719500000000  0.9691601100000000  0.2850538700000000   0.6666666700000000  0.3333333300000000  0.5097599700000000   0.3333333300000000  0.6666666700000000  0.4902400300000000   0.3333333300000000  0.6666666700000000  0.8430933000000000   0.0000000000000000  0.0000000000000000  0.8235733700000000   0.0000000000000000  0.0000000000000000  0.1764266300000000   0.6666666700000000  0.3333333300000000  0.1569067000000000   0.6245158300000000  0.9835257600000000  0.4136849400000000   0.6409900700000000  0.6245158300000000  0.5863150600000000   0.0164742400000000  0.6409900700000000  0.4136849400000000   0.9835257600000000  0.3590099300000000  0.5863150600000000   0.3590099300000000  0.3754841700000000  0.4136849400000000   0.3754841700000000  0.0164742400000000  0.5863150600000000   0.2911825000000000  0.3168590900000000  0.7470182800000000   0.3076567400000000  0.9578491600000000  0.9196483900000000   0.6831409100000000  0.9743234000000000  0.7470182800000000   0.6501924299999999  0.6923432600000000  0.9196483900000000   0.0256766000000000  0.7088175000000000  0.7470182800000000   0.0421508400000000  0.3498075700000000  0.9196483900000000   0.9578491600000000  0.6501924299999999  0.0803516100000000   0.9743234000000000  0.2911825000000000  0.2529817200000000   0.3498075700000000  0.3076567400000000  0.0803516100000000   0.3168590900000000  0.0256766000000000  0.2529817200000000   0.6923432600000000  0.0421508400000000  0.0803516100000000   0.7088175000000000  0.6831409100000000  0.2529817200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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