# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a57ce5ab-3dc5-4cc0-9896-95f51893dd71/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 SrLaI5 / P2_1/m (11) / materials id 755393](https://mdr.nims.go.jp/datasets/ac1bd7d3-1718-420c-9742-5d81e0ea4da7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  80</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr La I   1.0     8.3908299999999993    0.0000000000000000    0.0656576400000000     0.0000000000000000    4.5127300400000001    0.0000000000000000    -0.5966635100000000    0.0000000000000000   14.8085564600000001 Sr La I   2   2  10Direct   0.5542715499999999  0.2500000000000000  0.3529644900000000   0.4457284500000000  0.7500000000000000  0.6470355100000000   0.9539426500000000  0.7500000000000000  0.1596397000000000   0.0460573500000000  0.2500000000000000  0.8403602999999999   0.9611700700000000  0.2500000000000000  0.3169946200000000   0.8389774400000000  0.7500000000000000  0.9403151300000000   0.7067893199999999  0.7500000000000000  0.4841781100000000   0.6699888600000000  0.2500000000000000  0.1263657200000000   0.6766651699999999  0.2500000000000000  0.7417119999999999   0.3233348300000000  0.7500000000000000  0.2582880000000000   0.3300111400000000  0.7500000000000000  0.8736342800000000   0.2932106800000000  0.2500000000000000  0.5158218900000000   0.1610225600000000  0.2500000000000000  0.0596848700000000   0.0388299300000000  0.7500000000000000  0.6830053800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     4     1 0.000 0.000 0.000