# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2481efe7-1841-451e-b28f-6c400a2d907b/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 / Pnma (62) / materials id 766540](https://mdr.nims.go.jp/datasets/6d9ffc69-c21b-4757-bd23-78f4eb72c3ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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    14.2017802599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7341581399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0660912099999997 Li Ti S  16   4  16Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0878958800000000  0.2500000000000000  0.6334408499999999   0.1780983000000000  0.0014333900000000  0.1944299300000000   0.1780983000000000  0.4985666100000000  0.1944299300000000   0.3219017000000000  0.5014333900000000  0.6944299300000000   0.3219017000000000  0.9985666100000000  0.6944299300000000   0.4121041200000000  0.7500000000000000  0.1334408500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5878958800000000  0.2500000000000000  0.8665591500000001   0.6780983000000000  0.0014333900000000  0.3055700700000000   0.6780983000000000  0.4985666100000000  0.3055700700000000   0.8219017000000000  0.5014333900000000  0.8055700700000000   0.8219017000000000  0.9985666100000000  0.8055700700000000   0.9121041200000000  0.7500000000000000  0.3665591500000000   0.0876283500000000  0.7500000000000000  0.6480661800000000   0.4123716500000000  0.2500000000000000  0.1480661800000000   0.5876283500000000  0.7500000000000000  0.8519338200000000   0.9123716500000000  0.2500000000000000  0.3519338200000000   0.0641411400000000  0.2500000000000000  0.2368435500000000   0.0801991400000000  0.7500000000000000  0.2771124900000000   0.1569286300000000  0.9908973400000000  0.7800884500000000   0.1569286300000000  0.5091026599999999  0.7800884500000000   0.3430713700000000  0.4908973400000000  0.2800884500000000   0.3430713700000000  0.0091026600000000  0.2800884500000000   0.4198008600000000  0.2500000000000000  0.7771124899999999   0.4358588600000000  0.7500000000000000  0.7368435500000000   0.5641411400000000  0.2500000000000000  0.2631564500000000   0.5801991399999999  0.7500000000000000  0.2228875100000000   0.6569286300000000  0.9908973400000000  0.7199115500000000   0.6569286300000000  0.5091026599999999  0.7199115500000000   0.8430713700000000  0.4908973400000000  0.2199115500000000   0.8430713700000000  0.0091026600000000  0.2199115500000000   0.9198008600000001  0.2500000000000000  0.7228875100000001   0.9358588600000000  0.7500000000000000  0.7631564500000000vasp-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     1     3     3 0.000 0.000 0.000