# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f26c424-d94c-41c5-b682-bd0f5504f74e/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 La2SiS5 / P2_1/c (14) / materials id 558724](https://mdr.nims.go.jp/datasets/50f52e59-21c8-42a7-8c9b-be2ccbb543fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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 = 336.295700     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 La Si S   1.0     7.5225524899999998    0.0000000000000000    0.0029166900000000     0.0000000000000000   12.5356622600000005    0.0000000000000000    -1.5371611400000000    0.0000000000000000    7.6422079399999996 La Si S   8   4  20Direct   0.2604444100000000  0.4043511600000000  0.4566921900000000   0.6636510300000000  0.1655718100000000  0.6349819000000000   0.2604444100000000  0.0956488400000000  0.9566921900000001   0.3363489700000000  0.6655718100000000  0.8650181000000000   0.7395555899999999  0.9043511600000000  0.0433078100000000   0.3363489700000000  0.8344281900000000  0.3650181000000000   0.6636510300000000  0.3344281900000000  0.1349819000000000   0.7395555899999999  0.5956488400000000  0.5433078099999999   0.1702704300000000  0.3831752000000000  0.9056083100000000   0.8297295700000000  0.6168248000000001  0.0943916900000000   0.8297295700000000  0.8831751999999999  0.5943916899999999   0.1702704300000000  0.1168248000000000  0.4056083100000000   0.9740189100000000  0.2285451300000000  0.4508857400000000   0.6407651300000000  0.3793186700000000  0.4997877900000000   0.6238513600000000  0.7034021900000000  0.1943153300000000   0.3592348700000000  0.6206813300000000  0.5002122099999999   0.6407651300000000  0.1206813300000000  0.9997877900000000   0.0259810900000000  0.7285451300000000  0.0491142600000000   0.3268228800000000  0.0279487600000000  0.6142185400000000   0.0775356500000000  0.9982953300000000  0.2176643600000000   0.6731771200000001  0.5279487600000000  0.8857814600000000   0.0775356500000000  0.5017046700000001  0.7176643600000000   0.3761486400000000  0.2965978100000000  0.8056846700000000   0.9224643500000000  0.0017046700000000  0.7823356400000000   0.9740189100000000  0.2714548700000000  0.9508857400000000   0.3268228800000000  0.4720512400000000  0.1142185400000000   0.0259810900000000  0.7714548700000000  0.5491142600000001   0.6731771200000001  0.9720512400000000  0.3857814600000000   0.9224643500000000  0.4982953300000000  0.2823356400000000   0.3592348700000000  0.8793186700000000  0.0002122100000000   0.3761486400000000  0.2034021900000000  0.3056846700000000   0.6238513600000000  0.7965978100000000  0.6943153300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     3 0.000 0.000 0.000