# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5a2c7d8-84ea-46a4-ab2c-0485113096ce/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 LaErS3 / Pnma (62) / materials id 558977](https://mdr.nims.go.jp/datasets/68af8700-bd14-49e3-b98c-7a366508ba6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  72</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 Er S   1.0    16.2838972099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9563762200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.1331738000000016 La Er S  12  12  36Direct   0.1698141400000000  0.7500000000000000  0.0876580500000000   0.3420482300000000  0.7500000000000000  0.2463187400000000   0.6579517699999999  0.2500000000000000  0.7536812600000000   0.8301858600000001  0.2500000000000000  0.9123419500000000   0.3062242900000000  0.7500000000000000  0.9213571300000000   0.8420482300000001  0.7500000000000000  0.2536812600000000   0.6937757099999999  0.2500000000000000  0.0786428700000000   0.3301858600000000  0.2500000000000000  0.5876580499999999   0.6698141399999999  0.7500000000000000  0.4123419500000000   0.8062242900000001  0.7500000000000000  0.5786428699999999   0.1579517700000000  0.2500000000000000  0.7463187400000000   0.1937757100000000  0.2500000000000000  0.4213571300000000   0.0961713300000000  0.2500000000000000  0.2501107600000000   0.5565458599999999  0.7500000000000000  0.9310966300000000   0.5665727500000000  0.2500000000000000  0.5787335800000000   0.0665727500000000  0.2500000000000000  0.9212664200000000   0.5961713300000000  0.2500000000000000  0.2498892400000000   0.9434541400000001  0.2500000000000000  0.4310966300000000   0.0565458600000000  0.7500000000000000  0.5689033700000000   0.9038286700000000  0.7500000000000000  0.7498892400000000   0.4434541400000000  0.2500000000000000  0.0689033700000000   0.9334272500000000  0.7500000000000000  0.0787335800000000   0.4334272500000000  0.7500000000000000  0.4212664200000000   0.4038286700000000  0.7500000000000000  0.7501107600000000   0.1590445900000000  0.2500000000000000  0.5623559300000001   0.7093769400000001  0.2500000000000000  0.5157062200000000   0.2093769400000000  0.2500000000000000  0.9842937800000000   0.9403074300000001  0.2500000000000000  0.5589012700000000   0.1461361200000000  0.7500000000000000  0.8519188200000000   0.5509462700000001  0.7500000000000000  0.8065831800000001   0.5596925699999999  0.7500000000000000  0.0589012700000000   0.8223556300000000  0.2500000000000000  0.6841243200000000   0.0352349400000000  0.7500000000000000  0.1824863700000000   0.9569289100000000  0.7500000000000000  0.9472770500000000   0.6776443700000000  0.7500000000000000  0.1841243200000000   0.0509462700000000  0.7500000000000000  0.6934168199999999   0.4647650600000000  0.2500000000000000  0.6824863700000000   0.7680878000000000  0.7500000000000000  0.8216347200000000   0.1776443700000000  0.7500000000000000  0.3158756800000000   0.9647650600000000  0.2500000000000000  0.8175136300000000   0.2680878000000000  0.7500000000000000  0.6783652800000000   0.2319122000000000  0.2500000000000000  0.1783652800000000   0.8409554100000000  0.7500000000000000  0.4376440700000000   0.5430710900000000  0.2500000000000000  0.4472770500000000   0.6461361200000000  0.7500000000000000  0.6480811799999999   0.4569289100000000  0.7500000000000000  0.5527229499999999   0.7319122000000000  0.2500000000000000  0.3216347200000000   0.9490537300000000  0.2500000000000000  0.3065831800000000   0.4403074300000000  0.2500000000000000  0.9410987300000000   0.5352349400000000  0.7500000000000000  0.3175136300000000   0.3223556300000000  0.2500000000000000  0.8158756800000000   0.2906230600000000  0.7500000000000000  0.4842937800000000   0.0430710900000000  0.2500000000000000  0.0527229500000000   0.6590445899999999  0.2500000000000000  0.9376440700000001   0.3409554100000000  0.7500000000000000  0.0623559300000000   0.7906230599999999  0.7500000000000000  0.0157062200000000   0.4490537300000000  0.2500000000000000  0.1934168200000000   0.0596925700000000  0.7500000000000000  0.4410987300000000   0.8538638800000000  0.2500000000000000  0.1480811800000000   0.3538638800000000  0.2500000000000000  0.3519188200000000vasp-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     1     5     1 0.000 0.000 0.000