# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cf8fcb8-f13e-4d73-ac4c-2b2073f3d9b8/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 Li4TiS4 / Cmcm (63) / materials id 756811](https://mdr.nims.go.jp/datasets/ab7215fc-637e-49c2-a08c-ded5d96cffa0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  64</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 Ti S   1.0     9.5478453999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1762906799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7189195699999997 Li Ti S  16   4  16Direct   0.6595111200000000  0.5000000000000000  0.5000000000000000   0.6595111200000000  0.5000000000000000  0.0000000000000000   0.8455404700000000  0.2642703800000000  0.7500000000000000   0.8455404700000000  0.7357296200000000  0.2500000000000000   0.1544595300000000  0.2642703800000000  0.7500000000000000   0.1544595300000000  0.7357296200000000  0.2500000000000000   0.3404888800000000  0.5000000000000000  0.0000000000000000   0.3404888800000000  0.5000000000000000  0.5000000000000000   0.1595111200000000  0.0000000000000000  0.5000000000000000   0.1595111200000000  0.0000000000000000  0.0000000000000000   0.3455404700000000  0.7642703800000000  0.7500000000000000   0.3455404700000000  0.2357296200000000  0.2500000000000000   0.6544595300000000  0.7642703800000000  0.7500000000000000   0.6544595300000000  0.2357296200000000  0.2500000000000000   0.8404888800000000  0.0000000000000000  0.0000000000000000   0.8404888800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3384822000000000  0.2500000000000000   0.0000000000000000  0.6615177999999999  0.7500000000000000   0.5000000000000000  0.8384822000000001  0.2500000000000000   0.5000000000000000  0.1615178000000000  0.7500000000000000   0.8014629600000001  0.4709292200000000  0.2500000000000000   0.8014629600000001  0.5290707800000001  0.7500000000000000   0.0000000000000000  0.2050723000000000  0.0025802200000000   0.0000000000000000  0.2050723000000000  0.4974197800000000   0.0000000000000000  0.7949277000000000  0.9974197800000000   0.0000000000000000  0.7949277000000000  0.5025802200000000   0.1985370400000000  0.5290707800000001  0.7500000000000000   0.1985370400000000  0.4709292200000000  0.2500000000000000   0.3014629600000000  0.9709292200000000  0.2500000000000000   0.3014629600000000  0.0290707800000000  0.7500000000000000   0.5000000000000000  0.7050723000000000  0.0025802200000000   0.5000000000000000  0.7050723000000000  0.4974197800000000   0.5000000000000000  0.2949277000000000  0.9974197800000000   0.5000000000000000  0.2949277000000000  0.5025802200000000   0.6985370399999999  0.0290707800000000  0.7500000000000000   0.6985370399999999  0.9709292200000000  0.2500000000000000vasp-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     2     2     3 0.000 0.000 0.000