# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cffa816b-d2d5-4326-bd63-4ac4eb24bc43/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 Li8TiS6 / R-3 (148) / materials id 754266](https://mdr.nims.go.jp/datasets/fcf1626d-8604-4644-ac04-ae1738c48b82)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   3</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Ti S   1.0     6.6263885399999998   -0.0000000200000000    0.0000000000000000    -3.3131942599999999    5.7386208200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0655609900000016 Li Ti S  24   3  18Direct   0.6799405300000000  0.9854334200000000  0.2136081400000000   0.3611737800000000  0.0132738700000000  0.1197251900000000   0.6521000900000000  0.6388262200000000  0.1197251900000000   0.3333333300000000  0.6666666700000000  0.3297615600000000   0.3333333300000000  0.6666666700000000  0.0035717700000000   0.0145665800000000  0.6945071100000000  0.2136081400000000   0.3054928900000000  0.3200594700000000  0.2136081400000000   0.9867261300000000  0.3478999100000000  0.1197251900000000   0.3466072000000000  0.3187667500000000  0.5469414800000000   0.0278404500000000  0.3466072000000000  0.4530585200000000   0.3187667500000000  0.9721595500000000  0.4530585200000000   0.0000000000000000  0.0000000000000000  0.6630948900000000   0.0000000000000000  0.0000000000000000  0.3369051100000000   0.6812332500000000  0.0278404500000000  0.5469414800000000   0.9721595500000000  0.6533928000000000  0.5469414800000000   0.6533928000000000  0.6812332500000000  0.4530585200000000   0.0132738700000000  0.6521000900000000  0.8802748100000000   0.6945071100000000  0.6799405300000000  0.7863918599999999   0.9854334200000000  0.3054928900000000  0.7863918599999999   0.6666666700000000  0.3333333300000000  0.9964282300000000   0.6666666700000000  0.3333333300000000  0.6702384400000000   0.3478999100000000  0.3611737800000000  0.8802748100000000   0.6388262200000000  0.9867261300000000  0.8802748100000000   0.3200594700000000  0.0145665800000000  0.7863918599999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6871217500000000  0.9908070600000000  0.0764920100000000   0.3629813400000000  0.0204550800000000  0.2568413200000000   0.6574737300000000  0.6370186600000001  0.2568413200000000   0.0091929400000000  0.6963146700000000  0.0764920100000000   0.3036853300000000  0.3128782500000000  0.0764920100000000   0.9795449200000000  0.3425262700000000  0.2568413200000000   0.3537884100000000  0.3241404000000000  0.4098253400000000   0.0296480100000000  0.3537884100000000  0.5901746600000000   0.3241404000000000  0.9703519900000001  0.5901746600000000   0.6758596000000000  0.0296480100000000  0.4098253400000000   0.9703519900000001  0.6462115900000001  0.4098253400000000   0.6462115900000001  0.6758596000000000  0.5901746600000000   0.0204550800000000  0.6574737300000000  0.7431586800000001   0.6963146700000000  0.6871217500000000  0.9235079900000001   0.9908070600000000  0.3036853300000000  0.9235079900000001   0.3425262700000000  0.3629813400000000  0.7431586800000001   0.6370186600000001  0.9795449200000000  0.7431586800000001   0.3128782500000000  0.0091929400000000  0.9235079900000001vasp-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