# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82135046-bfee-4a0f-97b8-ec0cf50c80ee/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 LaSiO3F / P-62c (190) / materials id 541995](https://mdr.nims.go.jp/datasets/b2575338-9f71-4c92-ae61-fb9b22b8dee0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 F Si O   1.0     7.0347628400000000    0.0000000000000000    0.0000000000000000    -3.5173814299999999    6.0922833299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8700145500000005 La F Si O   6   6   6  18Direct   0.6443255400000000  0.6443255400000000  0.0000000000000000   0.3556744600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3556744600000000  0.5000000000000000   0.0000000000000000  0.3556744600000000  0.0000000000000000   0.3556744600000000  0.0000000000000000  0.0000000000000000   0.6443255400000000  0.6443255400000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.9252491300000000   0.3333333300000000  0.6666666700000000  0.5747508700000000   0.6666666700000000  0.3333333300000000  0.0747508700000000   0.6666666700000000  0.3333333300000000  0.4252491300000000   0.2741121600000000  0.2268240400000000  0.7500000000000000   0.7731759600000000  0.0472881200000000  0.7500000000000000   0.9527118800000000  0.7258878400000000  0.7500000000000000   0.2268240400000000  0.2741121600000000  0.2500000000000000   0.7258878400000000  0.9527118800000000  0.2500000000000000   0.0472881200000000  0.7731759600000000  0.2500000000000000   0.1965772000000000  0.9579050600000000  0.7500000000000000   0.0420949400000000  0.2386721500000000  0.7500000000000000   0.7613278500000000  0.8034228000000000  0.7500000000000000   0.9579050600000000  0.1965772000000000  0.2500000000000000   0.8034228000000000  0.7613278500000000  0.2500000000000000   0.2386721500000000  0.0420949400000000  0.2500000000000000   0.3988783700000000  0.3206416000000000  0.8781668700000000   0.6793583999999999  0.0782367800000000  0.6218331300000000   0.9217632200000000  0.6011216300000000  0.6218331300000000   0.9217632200000000  0.6011216300000000  0.8781668700000000   0.6793583999999999  0.0782367800000000  0.8781668700000000   0.3206416000000000  0.3988783700000000  0.1218331300000000   0.6011216300000000  0.9217632200000000  0.1218331300000000   0.0782367800000000  0.6793583999999999  0.1218331300000000   0.3988783700000000  0.3206416000000000  0.6218331300000000   0.0782367800000000  0.6793583999999999  0.3781668700000000   0.3206416000000000  0.3988783700000000  0.3781668700000000   0.6011216300000000  0.9217632200000000  0.3781668700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000